Mercurial > repos > bgruening > autodock_vina

annotate test-data/ligand_docked_opt.sdf @ 9:90ea16534012 draft default tip

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/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
2 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
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diff changeset
3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
4 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
5 29.7070 -45.4080 71.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
6 30.7920 -46.2730 71.7870 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
7 31.8970 -46.1200 72.6100 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
8 31.9510 -45.1050 73.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
9 30.8450 -44.2500 73.6770 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
10 29.7300 -44.3900 72.8650 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
11 33.1380 -44.9330 74.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
12 33.0100 -44.4490 75.7680 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
13 34.1240 -44.3000 76.5870 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
14 35.3810 -44.6360 76.1270 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
15 35.5320 -45.1170 74.8370 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
16 34.4210 -45.2670 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
17 28.6170 -45.5710 71.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
18 28.3460 -44.6160 68.9450 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
19 28.8390 -45.8360 69.7070 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
20 28.0990 -47.1240 69.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
21 28.7480 -48.1880 69.3730 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
22 26.8920 -47.0200 69.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
23 1 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
24 2 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
25 2 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
26 3 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
27 4 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
28 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
29 6 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
30 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
31 8 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
32 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
33 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
34 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
35 12 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
36 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
37 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
38 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
39 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
40 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
41 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
42 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
43 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
44 1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
45
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
46 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
47 VINA RESULT: -5.172 0.000 0.000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
48 INTER + INTRA: -7.229
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
49 INTER: -6.351
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
50 INTRA: -0.878
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
51 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
52 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
53 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
54 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
55 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
56 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
57 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
58 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
59 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
60 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
61 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
62
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
63 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
64 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
65
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
66 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
67 -5.172
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
68
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
69 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
70 0.000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
71
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
72 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
73 0.000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
74
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
75 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
76 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
77 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
78
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
79 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
80 34.4560 -44.6880 75.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
81 34.5320 -45.2460 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
82 33.3780 -45.4020 73.2620 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
83 32.1270 -45.0120 73.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
84 32.0840 -44.4560 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
85 33.2260 -44.2890 75.8090 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
86 30.8820 -45.1790 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
87 29.7300 -44.4350 73.2230 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
88 28.5780 -44.5960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
89 28.5540 -45.4920 71.4100 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
90 29.6840 -46.2400 71.1230 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
91 30.8360 -46.0820 71.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
92 35.6100 -44.5410 76.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
93 37.8880 -45.1540 75.9360 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
94 36.8230 -44.2400 75.3500 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
95 37.1060 -42.7530 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
96 36.3280 -42.1070 76.2770 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
97 38.0930 -42.2820 74.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
98 1 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
99 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
100 2 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
101 3 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
102 3 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
103 4 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
104 5 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
105 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
106 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
107 9 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
108 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
109 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
110 11 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
111 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
112 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
113 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
114 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
115 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
116 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
117 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
118 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
119 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
120
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
121 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
122 VINA RESULT: -5.033 4.325 7.701
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
123 INTER + INTRA: -7.057
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
124 INTER: -6.187
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
125 INTRA: -0.870
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
126 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
127 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
128 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
129 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
130 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
131 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
132 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
133 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
134 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
135 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
136 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
137
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
138 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
139 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
140
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
141 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
142 -5.033
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
143
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
144 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
145 4.325
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
146
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
147 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
148 7.701
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
149
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
150 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
151 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
152 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
153
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
154 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
155 34.4700 -44.7010 75.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
156 33.2470 -44.2850 75.7950 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
157 32.0890 -44.4400 75.0490 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
158 32.1170 -45.0060 73.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
159 33.3630 -45.4120 73.2670 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
160 34.5310 -45.2680 74.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
161 30.8750 -45.1730 72.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
162 30.7980 -46.1080 71.9210 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
163 29.6320 -46.2580 71.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
164 28.5200 -45.4890 71.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
165 28.5740 -44.5560 72.4830 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
166 29.7380 -44.4040 73.2260 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
167 35.6130 -44.5380 76.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
168 37.8900 -45.1570 75.9520 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
169 36.8340 -44.2400 75.3560 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
170 37.1190 -42.7540 75.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
171 36.3270 -42.1030 76.2650 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
172 38.1210 -42.2890 74.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
173 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
174 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
175 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
176 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
177 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
178 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
179 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
180 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
181 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
182 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
183 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
184 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
185 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
186 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
187 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
188 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
189 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
190 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
191 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
192 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
193 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
194 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
195
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
196 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
197 VINA RESULT: -5.018 4.326 7.854
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
198 INTER + INTRA: -7.038
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
199 INTER: -6.159
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
200 INTRA: -0.880
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
201 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
202 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
203 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
204 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
205 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
206 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
207 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
208 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
209 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
210 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
211 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
212
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
213 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
214 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
215
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
216 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
217 -5.018
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
218
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
219 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
220 4.326
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
221
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
222 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
223 7.854
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
224
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
225 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
226 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
227 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
228
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
229 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
230 35.0480 -45.1380 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
231 34.8570 -44.5750 75.6960 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
232 33.5780 -44.2420 76.1160 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
233 32.4630 -44.4560 75.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
234 32.6880 -45.0210 74.0320 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
235 33.9590 -45.3640 73.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
236 31.0850 -44.0970 75.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
237 30.7180 -44.1400 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
238 29.4320 -43.7980 77.4910 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
239 28.4910 -43.3990 76.5630 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
240 28.8320 -43.3490 75.2210 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
241 30.1170 -43.6910 74.8170 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
242 36.3250 -45.4610 74.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
243 37.7390 -43.8990 72.9670 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
244 37.3800 -44.5440 74.2970 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
245 38.5240 -45.3280 74.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
246 38.9890 -44.9030 76.0100 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
247 38.9280 -46.3350 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
248 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
249 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
250 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
251 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
252 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
253 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
254 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
255 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
256 8 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
257 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
258 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
259 12 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
260 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
261 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
262 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
263 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
264 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
265 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
266 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
267 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
268 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
269 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
270
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
271 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
272 VINA RESULT: -4.495 4.846 7.511
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
273 INTER + INTRA: -6.394
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
274 INTER: -5.488
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
275 INTRA: -0.906
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
276 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
277 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
278 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
279 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
280 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
281 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
282 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
283 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
284 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
285 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
286 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
287
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
288 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
289 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
290
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
291 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
292 -4.495
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
293
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
294 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
295 4.846
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
296
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
297 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
298 7.511
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
299
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
300 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
301 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
302 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
303
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
304 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
305 31.8690 -44.7830 74.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
306 32.5940 -44.3560 75.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
307 33.9780 -44.4450 75.8780 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
308 34.6710 -44.9600 74.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
309 33.9130 -45.3820 73.6740 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
310 32.5290 -45.2990 73.6590 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
311 36.1600 -45.0590 74.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
312 36.8140 -46.2640 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
313 38.2020 -46.3450 75.0230 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
314 38.9640 -45.2340 74.7210 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
315 38.3370 -44.0290 74.4450 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
316 36.9500 -43.9460 74.4640 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
317 30.4940 -44.6920 74.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
318 28.9610 -43.1140 75.6490 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
319 29.8870 -43.4410 74.4880 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
320 29.1720 -43.5880 73.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
321 28.4880 -44.6150 72.9650 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
322 29.3360 -42.6740 72.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
323 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
324 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
325 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
326 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
327 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
328 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
329 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
330 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
331 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
332 9 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
333 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
334 11 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
335 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
336 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
337 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
338 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
339 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
340 17 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
341 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
342 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
343 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
344 5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
345
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
346 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
347 VINA RESULT: -4.456 2.802 4.420
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
348 INTER + INTRA: -6.346
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
349 INTER: -5.471
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
350 INTRA: -0.874
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
351 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
352 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
353 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
354 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
355 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
356 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
357 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
358 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
359 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
360 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
361 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
362
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
363 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
364 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
365
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
366 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
367 -4.456
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
368
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
369 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
370 2.802
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
371
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
372 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
373 4.420
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
374
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
375 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
376 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
377 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
378
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
379 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
380 30.1590 -45.1730 72.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
381 30.3110 -44.2370 73.8150 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
382 31.5220 -44.1350 74.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
383 32.6070 -44.9580 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
384 32.4220 -45.8900 73.1210 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
385 31.2200 -46.0040 72.4410 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
386 33.9120 -44.8540 74.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
387 33.9860 -44.4110 76.1930 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
388 35.2080 -44.3250 76.8500 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
389 36.3760 -44.6840 76.2070 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
390 36.3260 -45.1240 74.8940 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
391 35.1060 -45.2120 74.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
392 28.9490 -45.2650 72.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
393 28.0620 -43.8110 70.5050 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
394 28.9120 -45.0510 70.7340 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
395 28.3490 -46.3150 70.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
396 28.3030 -47.3490 70.7850 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
397 27.9880 -46.2290 68.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
398 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
399 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
400 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
401 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
402 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
403 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
404 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
405 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
406 8 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
407 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
408 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
409 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
410 12 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
411 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
412 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
413 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
414 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
415 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
416 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
417 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
418 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
419 6
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
420
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
421 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
422 VINA RESULT: -4.431 1.027 1.596
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
423 INTER + INTRA: -6.314
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
424 INTER: -5.451
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
425 INTRA: -0.863
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
426 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
427 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
428 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
429 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
430 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
431 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
432 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
433 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
434 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
435 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
436 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
437
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
438 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
439 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
440
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
441 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
442 -4.431
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
443
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
444 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
445 1.027
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
446
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
447 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
448 1.596
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
449
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
450 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
451 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
452 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
453
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
454 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
455 33.6480 -44.6160 75.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
456 32.3170 -44.2060 75.6710 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
457 31.5960 -44.3490 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
458 32.1780 -44.8980 73.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
459 33.5190 -45.2990 73.4280 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
460 34.2550 -45.1670 74.5950 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
461 31.4070 -45.0540 72.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
462 31.4920 -44.1080 71.0500 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
463 30.7730 -44.2680 69.8710 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
464 29.9660 -45.3730 69.6870 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
465 29.8660 -46.3220 70.6920 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
466 30.5830 -46.1640 71.8720 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
467 34.3530 -44.4640 76.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
468 36.4970 -43.4750 76.8640 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
469 35.0210 -43.2310 77.1390 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
470 34.7180 -42.8180 78.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
471 33.5670 -42.4160 78.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
472 35.6550 -42.8950 79.3940 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
473 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
474 2 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
475 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
476 4 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
477 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
478 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
479 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
480 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
481 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
482 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
483 10 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
484 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
485 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
486 12 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
487 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
488 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
489 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
490 16 17 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
491 16 18 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
492 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
493 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
494 7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
495
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
496 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
497 VINA RESULT: -4.316 4.223 7.874
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
498 INTER + INTRA: -6.172
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
499 INTER: -5.375
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
500 INTRA: -0.797
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
501 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
502 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
503 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
504 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
505 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
506 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
507 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
508 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
509 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
510 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
511 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
512
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
513 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
514 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
515
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
516 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
517 -4.316
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
518
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
519 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
520 4.223
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
521
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
522 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
523 7.874
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
524
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
525 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
526 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
527 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
528
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
529 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
530 33.8680 -41.9590 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
531 34.8200 -42.8590 78.5640 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
532 34.5510 -43.6120 77.4310 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
533 33.3340 -43.4920 76.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
534 32.3960 -42.5790 77.2530 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
535 32.6490 -41.8160 78.3830 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
536 33.0380 -44.3000 75.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
537 34.0330 -45.0440 74.8870 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
538 33.7420 -45.7980 73.7550 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
539 32.4580 -45.8340 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
540 31.4570 -45.1040 73.8690 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
541 31.7450 -44.3490 74.9990 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
542 34.1480 -41.2200 80.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
543 36.0900 -39.8990 80.4150 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
544 34.6230 -39.8870 80.0130 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
545 33.7510 -38.9830 80.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
546 34.1550 -38.7150 82.0280 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
547 32.6800 -38.5860 80.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
548 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
549 2 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
550 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
551 4 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
552 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
553 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
554 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
555 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
556 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
557 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
558 10 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
559 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
560 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
561 12 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
562 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
563 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
564 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
565 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
566 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
567 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
568 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
569 8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
570
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
571 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
572 VINA RESULT: -4.269 6.047 9.402
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
573 INTER + INTRA: -6.115
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
574 INTER: -5.252
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
575 INTRA: -0.863
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
576 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
577 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
578 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
579 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
580 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
581 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
582 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
583 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
584 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
585 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
586 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
587
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
588 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
589 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
590
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
591 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
592 -4.269
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
593
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
594 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
595 6.047
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
596
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
597 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
598 9.402
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
599
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
600 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
601 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
602 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
603
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
604 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
605 31.8630 -44.2790 75.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
606 32.8100 -43.9320 76.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
607 34.1500 -44.2170 76.3810 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
608 34.5790 -44.8520 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
609 33.6030 -45.1890 74.2600 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
610 32.2590 -44.9100 74.4580 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
611 36.0190 -45.1620 74.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
612 36.5500 -46.4260 75.2450 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
613 37.8920 -46.7040 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
614 38.7280 -45.7340 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
615 38.2240 -44.4750 74.2150 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
616 36.8830 -44.1950 74.4460 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
617 30.5360 -43.9930 75.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
618 29.0950 -43.9060 77.7340 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
619 30.1950 -43.1750 76.9800 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
620 29.7750 -41.8110 76.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
621 30.4860 -40.8290 76.7320 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
622 28.7350 -41.7700 75.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
623 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
624 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
625 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
626 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
627 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
628 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
629 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
630 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
631 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
632 9 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
633 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
634 11 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
635 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
636 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
637 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
638 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
639 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
640 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
641 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
642 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
643 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
644 9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
645
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
646 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
647 VINA RESULT: -4.086 4.322 5.863
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
648 INTER + INTRA: -5.889
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
649 INTER: -5.041
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
650 INTRA: -0.848
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
651 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
652 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
653 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
654 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
655 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
656 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
657 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
658 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
659 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
660 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
661 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
662
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
663 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
664 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
665
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
666 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
667 -4.086
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
668
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
669 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
670 4.322
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
671
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
672 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
673 5.863
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
674
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
675 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
676 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
677 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
678
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
679 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
680 32.4850 -43.9120 76.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
681 31.6760 -42.8460 76.6220 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
682 32.1350 -41.9410 77.5670 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
683 33.4030 -42.0740 78.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
684 34.1920 -43.1570 77.7360 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
685 33.7520 -44.0700 76.7900 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
686 33.9020 -41.1040 79.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
687 33.0380 -40.5050 80.0890 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
688 33.5170 -39.6080 81.0370 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
689 34.8620 -39.2960 81.0900 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
690 35.7340 -39.8770 80.1850 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
691 35.2590 -40.7740 79.2360 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
692 32.0150 -44.8050 75.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
693 31.0070 -44.9090 73.1620 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
694 32.2780 -44.5550 73.9190 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
695 33.4900 -45.3920 73.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
696 34.5210 -44.7870 73.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
697 33.3590 -46.6310 73.5620 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
698 1 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
699 1 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
700 2 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
701 3 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
702 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
703 5 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
704 6 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
705 7 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
706 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
707 8 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
708 9 10 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
709 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
710 12 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
711 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
712 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
713 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
714 16 18 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
715 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
716 17 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
717 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
718 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
719 10
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
720
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
721 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
722 VINA RESULT: -3.864 4.198 6.358
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
723 INTER + INTRA: -5.614
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
724 INTER: -4.819
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
725 INTRA: -0.795
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
726 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
727 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
728 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
729 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
730 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
731 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
732 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
733 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
734 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
735 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
736 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
737
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
738 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
739 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
740
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
741 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
742 -3.864
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
743
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
744 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
745 4.198
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
746
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
747 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
748 6.358
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
749
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
750 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
751 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
752 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
753
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
754 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
755 31.3580 -45.5460 72.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
756 30.5990 -44.6090 73.5480 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
757 31.1250 -44.0020 74.6780 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
758 32.4100 -44.3120 75.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
759 33.1470 -45.2590 74.4160 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
760 32.6400 -45.8740 73.2820 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
761 32.9800 -43.6630 76.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
762 34.2490 -44.0020 76.8390 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
763 34.7710 -43.3860 77.9710 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
764 34.0470 -42.4170 78.6380 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
765 32.7880 -42.0670 78.1780 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
766 32.2640 -42.6810 77.0480 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
767 30.8220 -46.1430 71.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
768 28.9500 -46.5230 70.3400 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
769 29.8050 -45.4560 71.0070 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
770 30.4930 -44.5120 70.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
771 30.1240 -43.3210 70.0120 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
772 31.3700 -45.0040 69.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
773 1 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
774 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
775 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
776 3 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
777 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
778 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
779 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
780 7 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
781 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
782 8 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
783 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
784 11 10 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
785 12 11 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
786 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
787 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
788 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
789 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
790 17 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
791 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
792 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
793 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
794 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
795
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
796 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
797 VINA RESULT: -3.815 1.952 3.250
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
798 INTER + INTRA: -5.554
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
799 INTER: -4.745
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
800 INTRA: -0.809
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
801 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
802 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
803 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
804 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
805 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
806 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
807 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
808 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
809 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
810 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
811 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
812
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
813 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
814 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
815
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
816 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
817 -3.815
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
818
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
819 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
820 1.952
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
821
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
822 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
823 3.250
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
824
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
825 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
826 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
827 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
828
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
829 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
830 32.2840 -43.5360 76.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
831 33.0400 -44.3640 75.8610 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
832 32.4980 -44.8300 74.6730 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
833 31.1970 -44.4880 74.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
834 30.4620 -43.6560 75.1380 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
835 30.9880 -43.1780 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
836 30.6080 -44.9880 73.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
837 31.3020 -45.8780 72.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
838 30.7400 -46.3400 70.9950 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
839 29.4750 -45.9350 70.6160 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
840 28.7700 -45.0540 71.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
841 29.3300 -44.5900 72.6030 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
842 32.8350 -43.0830 77.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
843 34.9400 -42.7480 78.8830 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
844 33.9850 -42.2480 77.8110 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
845 33.5220 -40.8080 78.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
846 33.5920 -40.3360 79.1680 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
847 33.0870 -40.2070 77.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
848 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
849 2 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
850 3 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
851 4 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
852 4 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
853 5 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
854 6 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
855 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
856 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
857 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
858 10 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
859 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
860 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
861 12 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
862 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
863 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
864 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
865 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
866 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
867 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
868 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
869 12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
870
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
871 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
872 VINA RESULT: -3.786 4.408 7.831
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
873 INTER + INTRA: -5.519
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
874 INTER: -4.598
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
875 INTRA: -0.920
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
876 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
877 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
878 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
879 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
880 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
881 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
882 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
883 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
884 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
885 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
886 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
887
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
888 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
889 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
890
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
891 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
892 -3.786
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
893
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
894 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
895 4.408
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
896
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
897 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
898 7.831
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
899
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
900 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
901 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
902 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
903
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
904 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
905 33.8940 -44.8410 76.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
906 32.5270 -44.5730 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
907 31.8280 -44.6470 74.8140 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
908 32.4700 -44.9850 73.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
909 33.8460 -45.2470 73.6700 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
910 34.5600 -45.1810 74.8560 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
911 31.7240 -45.0640 72.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
912 30.9370 -46.1750 72.0030 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
913 30.2430 -46.2340 70.8000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
914 30.3100 -45.1880 69.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
915 31.0840 -44.0780 70.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
916 31.7800 -44.0170 71.4000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
917 34.5760 -44.7610 77.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
918 34.0710 -42.4690 77.4870 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
919 35.1660 -43.5200 77.5950 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
920 36.3510 -43.2770 76.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
921 37.2620 -44.1290 76.6530 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
922 36.3350 -42.2280 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
923 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
924 2 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
925 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
926 4 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
927 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
928 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
929 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
930 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
931 8 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
932 9 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
933 10 11 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
934 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
935 11 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
936 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
937 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
938 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
939 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
940 17 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
941 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
942 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
943 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
944 13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
945
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
946 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
947 VINA RESULT: -3.588 4.370 7.590
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
948 INTER + INTRA: -5.274
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
949 INTER: -5.523
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
950 INTRA: 0.249
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
951 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
952 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
953 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
954 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
955 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
956 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
957 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
958 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
959 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
960 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
961 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
962
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
963 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
964 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
965
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
966 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
967 -3.588
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
968
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
969 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
970 4.370
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
971
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
972 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
973 7.590
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
974
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
975 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
976 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
977 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
978
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
979 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
980 29.9080 -42.1610 78.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
981 31.1380 -41.6260 78.0570 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
982 31.9310 -42.3010 77.1410 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
983 31.5240 -43.5210 76.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
984 30.2820 -44.0330 76.9880 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
985 29.4750 -43.3710 77.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
986 32.3730 -44.2530 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
987 31.8320 -44.7980 74.4310 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
988 32.6360 -45.4730 73.5200 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
989 33.9910 -45.6110 73.7480 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
990 34.5470 -45.0800 74.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
991 33.7470 -44.4050 75.8130 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
992 29.1330 -41.4800 79.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
993 27.1370 -41.6270 80.6020 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
994 28.5300 -42.2080 80.4130 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
995 29.4310 -42.0680 81.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
996 29.4890 -43.0320 82.4260 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
997 30.0360 -40.9880 81.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
998 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
999 2 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1000 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1001 4 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1002 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1003 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1004 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1005 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1006 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1007 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1008 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1009 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1010 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1011 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1012 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1013 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1014 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1015 16 18 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1016 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1017 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1018 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1019 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1020
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1021 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1022 VINA RESULT: -3.353 5.794 8.077
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1023 INTER + INTRA: -4.984
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1024 INTER: -4.037
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1025 INTRA: -0.947
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1026 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1027 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1028 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1029 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1030 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1031 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1032 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1033 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1034 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1035 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1036 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1037
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1038 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1039 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1040
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1041 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1042 -3.353
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1043
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1044 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1045 5.794
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1046
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1047 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1048 8.077
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1049
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1050 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1051 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1052 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1053
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1054 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1055 30.7120 -44.2990 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1056 30.1780 -43.3250 75.2100 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1057 30.9480 -42.8090 76.2410 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1058 32.2610 -43.2480 76.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1059 32.7680 -44.2290 75.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1060 32.0140 -44.7550 74.5580 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1061 33.0930 -42.6980 77.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1062 34.4090 -43.1240 77.7760 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1063 35.1770 -42.5990 78.8100 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1064 34.6550 -41.6360 79.6500 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1065 33.3530 -41.1990 79.4640 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1066 32.5840 -41.7220 78.4320 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1067 29.9340 -44.8040 73.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1068 29.5390 -43.6470 71.3290 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1069 30.4040 -44.6970 72.0100 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1070 30.3140 -46.0810 71.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1071 29.4650 -46.8730 71.8300 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1072 31.1120 -46.3320 70.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1073 1 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1074 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1075 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1076 3 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1077 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1078 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1079 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1080 7 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1081 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1082 8 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1083 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1084 11 10 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1085 12 11 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1086 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1087 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1088 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1089 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1090 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1091 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1092 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1093 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1094 15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1095
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1096 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1097 VINA RESULT: -3.233 2.370 3.908
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1098 INTER + INTRA: -4.836
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1099 INTER: -3.928
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1100 INTRA: -0.908
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1101 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1102 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1103 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1104 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1105 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1106 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1107 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1108 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1109 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1110 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1111 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1112
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1113 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1114 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1115
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1116 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1117 -3.233
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1118
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1119 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1120 2.370
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1121
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1122 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1123 3.908
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1124
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1125 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1126 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1127 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1128
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1129 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1130 29.8580 -45.1260 72.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1131 30.0270 -44.1700 73.4650 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1132 31.2220 -44.1080 74.1660 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1133 32.2720 -44.9940 73.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1134 32.0710 -45.9450 72.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1135 30.8850 -46.0200 72.1700 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1136 33.5600 -44.9340 74.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1137 34.7670 -45.3310 74.0610 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1138 35.9600 -45.2650 74.7710 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1139 35.9780 -44.7950 76.0690 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1140 34.7940 -44.3970 76.6680 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1141 33.5990 -44.4630 75.9610 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1142 28.6640 -45.1770 71.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1143 29.6520 -45.1660 69.6350 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1144 28.5770 -44.5400 70.5100 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1145 28.7540 -43.0410 70.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1146 29.8130 -42.5170 70.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1147 27.8280 -42.4430 71.3140 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1148 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1149 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1150 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1151 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1152 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1153 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1154 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1155 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1156 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1157 8 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1158 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1159 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1160 12 11 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1161 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1162 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1163 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1164 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1165 16 18 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1166 17 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1167 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1168 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1169 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1170
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1171 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1172 VINA RESULT: -3.186 1.545 2.738
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1173 INTER + INTRA: -4.778
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1174 INTER: -5.024
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1175 INTRA: 0.245
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1176 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1177 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1178 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1179 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1180 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1181 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1182 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1183 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1184 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1185 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1186 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1187
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1188 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1189 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1190
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1191 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1192 -3.186
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1193
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1194 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1195 1.545
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1196
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1197 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1198 2.738
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1199
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1200 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1201 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1202 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1203
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1204 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1205 32.2210 -44.7730 75.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1206 31.0830 -43.9740 75.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1207 30.9970 -42.8020 76.2180 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1208 32.0340 -42.3980 77.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1209 33.1650 -43.2240 77.1480 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1210 33.2700 -44.3980 76.4180 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1211 31.9470 -41.1390 77.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1212 31.0770 -40.1050 77.5040 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1213 31.0010 -38.9390 78.2580 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1214 31.7810 -38.7840 79.3870 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1215 32.6500 -39.7950 79.7630 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1216 32.7280 -40.9610 79.0110 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1217 32.2910 -45.9360 74.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1218 34.4070 -45.3870 73.9560 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1219 33.0260 -45.9320 73.6280 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1220 32.2490 -45.0880 72.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1221 31.1410 -45.5140 72.2400 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1222 32.7870 -44.0320 72.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1223 1 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1224 2 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1225 2 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1226 3 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1227 4 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1228 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1229 6 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1230 7 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1231 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1232 8 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1233 9 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1234 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1235 12 11 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1236 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1237 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1238 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1239 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1240 17 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1241 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1242 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1243 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1244 17
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1245
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1246 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1247 VINA RESULT: -2.898 3.786 5.853
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1248 INTER + INTRA: -4.422
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1249 INTER: -4.663
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1250 INTRA: 0.241
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1251 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1252 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1253 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1254 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1255 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1256 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1257 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1258 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1259 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1260 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1261 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1262
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1263 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1264 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1265
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1266 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1267 -2.898
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1268
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1269 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1270 3.786
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1271
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1272 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1273 5.853
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1274
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1275 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1276 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1277 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1278
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1279 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1280 30.1940 -42.3500 76.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1281 31.2910 -43.1020 76.1580 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1282 31.2020 -43.8710 75.0070 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1283 30.0250 -43.9140 74.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1284 28.9380 -43.1480 74.6980 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1285 29.0100 -42.3710 75.8430 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1286 29.9220 -44.7410 73.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1287 28.7050 -44.9050 72.3410 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1288 28.6240 -45.6730 71.1860 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1289 29.7500 -46.2840 70.6710 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1290 30.9660 -46.1350 71.3190 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1291 31.0490 -45.3690 72.4740 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1292 30.2970 -41.5930 77.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1293 29.7230 -42.6240 79.7680 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1294 30.8770 -42.1810 78.8820 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1295 31.7860 -41.1380 79.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1296 31.2910 -40.3940 80.3940 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1297 32.9640 -41.0890 79.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1298 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1299 2 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1300 3 2 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1301 4 5 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1302 4 3 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1303 5 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1304 6 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1305 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1306 8 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1307 9 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1308 10 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1309 10 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1310 11 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1311 12 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1312 13 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1313 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1314 15 14 1 1 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1315 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1316 18 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1317 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1318 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1319 18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1320
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1321 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1322 VINA RESULT: -2.844 4.743 7.872
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1323 INTER + INTRA: -4.357
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1324 INTER: -3.419
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1325 INTRA: -0.938
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1326 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1327 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1328 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1329 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1330 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1331 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1332 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1333 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1334 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1335 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1336 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1337
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1338 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1339 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1340
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1341 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1342 -2.844
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1343
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1344 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1345 4.743
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1346
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1347 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1348 7.872
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1349
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1350 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1351 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1352 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1353
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1354 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1355 31.9390 -43.3730 76.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1356 32.0640 -42.2360 76.9210 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1357 31.1350 -41.9880 77.9200 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1358 30.0610 -42.8580 78.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1359 29.9610 -43.9920 77.3290 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1360 30.8830 -44.2590 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1361 29.0560 -42.5950 79.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1362 28.3370 -43.6350 79.8180 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1363 27.4080 -43.3760 80.8200 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1364 27.1840 -42.0840 81.2510 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1365 27.8850 -41.0390 80.6720 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1366 28.8130 -41.2940 79.6700 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1367 32.8680 -43.6060 75.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1368 34.9730 -44.5730 75.5920 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1369 33.5550 -44.8520 75.1200 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1370 33.4720 -45.4080 73.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1371 33.6380 -44.6110 72.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1372 33.2270 -46.6240 73.5840 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1373 1 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1374 1 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1375 2 3 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1376 3 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1377 4 7 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1378 5 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1379 6 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1380 7 12 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1381 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1382 8 9 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1383 9 10 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1384 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1385 12 11 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1386 13 1 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1387 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1388 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1389 16 15 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1390 17 16 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1391 18 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1392 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1393 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1394 19
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1395
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1396 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1397 VINA RESULT: -2.765 5.042 7.259
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1398 INTER + INTRA: -4.259
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1399 INTER: -3.348
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1400 INTRA: -0.911
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1401 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1402 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1403 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1404 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1405 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1406 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1407 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1408 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1409 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1410 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1411 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1412
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1413 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1414 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1415
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1416 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1417 -2.765
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1418
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1419 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1420 5.042
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1421
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1422 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1423 7.259
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1424
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1425 $$$$
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1426 =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1427 OpenBabel11082111333D
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1428
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1429 18 19 0 0 1 0 0 0 0 0999 V2000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1430 34.0630 -41.9770 69.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1431 33.9830 -40.6090 69.4860 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1432 32.7420 -40.0050 69.3490 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1433 31.5560 -40.7420 69.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1434 31.6710 -42.1170 69.7130 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1435 32.9020 -42.7380 69.8560 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1436 30.2190 -40.0980 69.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1437 29.7620 -39.1430 70.2250 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1438 28.5160 -38.5460 70.0720 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1439 27.7060 -38.8800 69.0050 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1440 28.1380 -39.8240 68.0880 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1441 29.3830 -40.4220 68.2380 C 0 0 0 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1442 35.3020 -42.5650 69.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1443 37.3140 -42.2930 68.6650 C 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1444 36.4610 -41.7420 69.7970 C 0 0 2 0 0 3 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1445 37.1430 -41.7800 71.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1446 37.3290 -40.6950 71.7470 O 0 0 0 0 0 1 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1447 37.4840 -42.8990 71.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1448 1 6 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1449 1 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1450 2 1 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1451 3 4 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1452 3 2 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1453 4 5 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1454 5 6 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1455 7 4 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1456 7 8 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1457 9 8 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1458 10 9 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1459 11 12 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1460 11 10 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1461 12 7 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1462 15 14 1 6 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1463 15 13 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1464 15 16 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1465 16 18 2 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1466 16 17 1 0 0 0 0
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1467 M END
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1468 > <MODEL>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1469 20
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1470
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1471 > <REMARK>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1472 VINA RESULT: -1.861 6.211 8.817
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1473 INTER + INTRA: -3.144
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1474 INTER: -2.296
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1475 INTRA: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1476 UNBOUND: -0.847
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1477 Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1478 5 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1479 status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1480 1 A between atoms: C_1 and C_8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1481 2 A between atoms: C_2 and C_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1482 3 A between atoms: C_8 and C_9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1483 4 A between atoms: C_8 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1484 5 A between atoms: C_10 and O_18
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1485 x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1486 _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1487
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1488 > <TORSDO>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1489 F 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1490
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1491 > <SCORE>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1492 -1.861
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1493
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1494 > <RMSD_LB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1495 6.211
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1496
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1497 > <RMSD_UB>
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1498 8.817
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1499
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
diff changeset
1500 $$$$