Mercurial > repos > bgruening > openduck_run_smd

comparison test-data/ligand.pdb @ 0:05c95b16823b draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:46 -0400
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comparison
equal deleted inserted replaced
-1:000000000000 0:05c95b16823b
1 COMPND ligand.pdb
2 HETATM 1 N1 UNL 1 15.435 16.853 20.409 1.00 0.00 N
3 HETATM 2 C1 UNL 1 16.590 17.076 19.806 1.00 0.00 C
4 HETATM 3 C2 UNL 1 16.744 17.026 18.284 1.00 0.00 C
5 HETATM 4 C3 UNL 1 15.665 17.769 17.432 1.00 0.00 C
6 HETATM 5 C4 UNL 1 16.342 18.373 16.158 1.00 0.00 C
7 HETATM 6 C5 UNL 1 15.343 19.117 15.238 1.00 0.00 C
8 HETATM 7 N2 UNL 1 17.490 17.322 20.605 1.00 0.00 N
9 HETATM 8 C6 UNL 1 17.038 17.301 21.958 1.00 0.00 C
10 HETATM 9 C7 UNL 1 17.702 17.527 23.277 1.00 0.00 C
11 HETATM 10 N3 UNL 1 16.875 17.410 24.401 1.00 0.00 N
12 HETATM 11 N4 UNL 1 15.412 17.079 24.315 1.00 0.00 N
13 HETATM 12 C8 UNL 1 14.740 16.856 23.098 1.00 0.00 C
14 HETATM 13 O1 UNL 1 13.508 16.576 23.010 1.00 0.00 O
15 HETATM 14 C9 UNL 1 15.646 16.983 21.839 1.00 0.00 C
16 HETATM 15 O2 UNL 1 18.900 17.796 23.331 1.00 0.00 O
17 CONECT 1 2 2 14
18 CONECT 2 3 7
19 CONECT 3 4
20 CONECT 4 5
21 CONECT 5 6
22 CONECT 7 8 8
23 CONECT 8 9 14
24 CONECT 9 10 15 15
25 CONECT 10 11 11
26 CONECT 11 12
27 CONECT 12 13 13 14
28 END