Mercurial > repos > earlhaminst > smina

comparison test-data/ligand.pdbqt @ 0:7c0bb0c48a27 draft default tip

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planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/smina/ commit b0a69750ca69548162f9b660eb45fc70c1e4f319-dirty
author earlhaminst
date Tue, 08 May 2018 19:08:15 -0400
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-1:000000000000 0:7c0bb0c48a27
1 REMARK 7 active torsions:
2 REMARK status: ('A' for Active; 'I' for Inactive)
3 REMARK 1 A between atoms: C5_5 and C7_7
4 REMARK 2 A between atoms: C9_9 and N13_13
5 REMARK 3 A between atoms: N13_13 and C14_14
6 REMARK 4 A between atoms: C16_16 and N21_21
7 REMARK I between atoms: N21_21 and C22_22
8 REMARK 5 A between atoms: C22_22 and C23_23
9 REMARK 6 A between atoms: C27_26 and C46_30
10 REMARK 7 A between atoms: C46_30 and N48_31
11 ROOT
12 HETATM 1 C1 STI 202 15.290 78.984 63.105 1.00 0.00 -0.001 A
13 HETATM 2 C2 STI 202 14.162 78.322 62.514 1.00 0.00 0.095 A
14 HETATM 3 N3 STI 202 14.348 77.405 61.475 1.00 0.00 -0.243 NA
15 HETATM 4 C4 STI 202 15.604 77.088 60.967 1.00 0.00 0.097 A
16 HETATM 5 C5 STI 202 16.790 77.718 61.516 1.00 0.00 0.020 A
17 HETATM 6 C6 STI 202 16.610 78.678 62.599 1.00 0.00 0.057 A
18 ENDROOT
19 BRANCH 5 7
20 HETATM 7 C7 STI 202 18.135 77.365 60.950 1.00 0.00 0.099 A
21 HETATM 8 N8 STI 202 18.991 76.649 61.763 1.00 0.00 -0.061 NA
22 HETATM 9 C9 STI 202 20.233 76.272 61.350 1.00 0.00 0.728 A
23 HETATM 10 N10 STI 202 20.667 76.608 60.078 1.00 0.00 -0.059 NA
24 HETATM 11 C11 STI 202 19.854 77.325 59.216 1.00 0.00 0.119 A
25 HETATM 12 C12 STI 202 18.556 77.729 59.622 1.00 0.00 0.041 A
26 BRANCH 9 13
27 HETATM 13 N13 STI 202 21.026 75.546 62.243 1.00 0.00 -0.190 N
28 HETATM 14 H STI 202 20.822 74.493 62.382 1.00 0.00 0.184 HD
29 BRANCH 13 15
30 HETATM 15 C14 STI 202 22.078 76.132 62.968 1.00 0.00 0.052 A
31 HETATM 16 C15 STI 202 21.784 76.754 64.221 1.00 0.00 0.087 A
32 HETATM 17 C16 STI 202 22.842 77.373 65.022 1.00 0.00 0.042 A
33 HETATM 18 C17 STI 202 24.173 77.343 64.522 1.00 0.00 0.013 A
34 HETATM 19 C18 STI 202 24.483 76.718 63.261 1.00 0.00 -0.002 A
35 HETATM 20 C19 STI 202 23.455 76.105 62.465 1.00 0.00 -0.009 A
36 HETATM 21 C20 STI 202 23.868 75.449 61.126 1.00 0.00 0.032 C
37 BRANCH 17 22
38 HETATM 22 N21 STI 202 22.625 78.015 66.297 1.00 0.00 -0.325 N
39 HETATM 23 C22 STI 202 21.459 78.556 66.802 1.00 0.00 0.253 C
40 HETATM 24 O29 STI 202 20.459 78.777 66.146 1.00 0.00 -0.268 OA
41 HETATM 25 H STI 202 23.491 78.080 66.943 1.00 0.00 0.169 HD
42 BRANCH 23 26
43 HETATM 26 C23 STI 202 21.395 78.922 68.248 1.00 0.00 0.034 A
44 HETATM 27 C25 STI 202 22.608 78.977 69.064 1.00 0.00 0.036 A
45 HETATM 28 C26 STI 202 22.516 79.314 70.461 1.00 0.00 0.029 A
46 HETATM 29 C27 STI 202 21.216 79.597 71.045 1.00 0.00 -0.011 A
47 HETATM 30 C28 STI 202 20.031 79.541 70.215 1.00 0.00 -0.007 A
48 HETATM 31 C29 STI 202 20.112 79.211 68.845 1.00 0.00 -0.000 A
49 BRANCH 29 32
50 HETATM 32 C46 STI 202 21.035 79.941 72.527 1.00 0.00 0.273 C
51 BRANCH 32 33
52 HETATM 33 N48 STI 202 21.864 81.048 73.091 1.00 0.00 0.145 N
53 HETATM 34 C49 STI 202 23.277 80.579 73.421 1.00 0.00 0.286 C
54 HETATM 35 C50 STI 202 24.142 81.743 73.995 1.00 0.00 0.286 C
55 HETATM 36 N51 STI 202 23.461 82.314 75.230 1.00 0.00 0.143 N
56 HETATM 37 C52 STI 202 22.054 82.791 74.907 1.00 0.00 0.286 C
57 HETATM 38 C54 STI 202 24.311 83.368 75.810 1.00 0.00 0.285 C
58 HETATM 39 C53 STI 202 21.211 81.634 74.310 1.00 0.00 0.286 C
59 ENDBRANCH 32 33
60 ENDBRANCH 29 32
61 ENDBRANCH 23 26
62 ENDBRANCH 17 22
63 ENDBRANCH 13 15
64 ENDBRANCH 9 13
65 ENDBRANCH 5 7
66 TORSDOF 7