Mercurial > repos > bgruening > autodock_vina_prepare_box

comparison test-data/NUDT5A-x0114_2.pdb @ 3:908880455b2d draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit deb7ad38cefd13df312431b1138054a68381efdf"
author bgruening
date Fri, 18 Oct 2019 04:57:34 -0400
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2:73c2c9774c2d 3:908880455b2d
1 COMPND UNNAMED
2 AUTHOR GENERATED BY OPEN BABEL 2.4.1
3 HETATM 1 N UNL 1 -29.721 5.108 -63.944 1.00 0.00 N
4 HETATM 2 C UNL 1 -32.120 1.420 -65.738 1.00 0.00 C
5 HETATM 3 O UNL 1 -32.355 4.272 -63.447 1.00 0.00 O
6 HETATM 4 C UNL 1 -32.145 2.919 -65.424 1.00 0.00 C
7 HETATM 5 C UNL 1 -33.561 3.568 -65.380 1.00 0.00 C
8 HETATM 6 C UNL 1 -33.409 4.678 -64.325 1.00 0.00 C
9 HETATM 7 C UNL 1 -31.530 3.284 -64.039 1.00 0.00 C
10 HETATM 8 C UNL 1 -30.064 3.756 -64.270 1.00 0.00 C
11 HETATM 9 C UNL 1 -28.471 5.730 -64.091 1.00 0.00 C
12 HETATM 10 C UNL 1 -28.109 7.031 -63.742 1.00 0.00 C
13 HETATM 11 N UNL 1 -26.749 7.308 -64.048 1.00 0.00 N
14 HETATM 12 N UNL 1 -26.118 6.375 -64.573 1.00 0.00 N
15 HETATM 13 O UNL 1 -29.256 2.940 -64.704 1.00 0.00 O
16 HETATM 14 S UNL 1 -27.062 4.923 -64.809 1.00 0.00 S
17 CONECT 1 8 9
18 CONECT 2 4
19 CONECT 3 6 7
20 CONECT 4 2 5 7
21 CONECT 5 4 6
22 CONECT 6 3 5
23 CONECT 7 3 4 8
24 CONECT 8 1 7 13
25 CONECT 9 1 10 14
26 CONECT 10 9 11
27 CONECT 11 10 12
28 CONECT 12 11 14
29 CONECT 13 8
30 CONECT 14 9 12
31 MASTER 0 0 0 0 0 0 0 0 14 0 14 0
32 END