Mercurial > repos > bgruening > autodock_vina_prepare_ligand
diff test-data/NuBBE_1_obabel_3D.pdbqt @ 0:965badb456d4 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
| author | bgruening |
|---|---|
| date | Sat, 04 Jun 2016 12:37:34 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D.pdbqt Sat Jun 04 12:37:34 2016 -0400 @@ -0,0 +1,55 @@ +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9