Mercurial > repos > bgruening > autodock_vina

diff test-data/input_ligand.pdbqt @ 7:7b2f205b3f68 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:49:30 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_ligand.pdbqt	Wed Oct 02 12:49:30 2019 -0400
@@ -0,0 +1,39 @@
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      32.005 -44.916  74.336  0.00  0.00    +0.121 A 
+ATOM      2  C   UNL     1      32.549 -44.128  75.349  0.00  0.00    +0.046 A 
+ATOM      3  C   UNL     1      33.923 -44.093  75.533  0.00  0.00    +0.012 A 
+ATOM      4  C   UNL     1      34.786 -44.839  74.720  0.00  0.00    -0.018 A 
+ATOM      5  C   UNL     1      34.208 -45.623  73.711  0.00  0.00    +0.012 A 
+ATOM      6  C   UNL     1      32.837 -45.668  73.510  0.00  0.00    +0.046 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      36.265 -44.807  74.914  0.00  0.00    -0.018 A 
+ATOM      8  C   UNL     1      36.840 -44.968  76.179  0.00  0.00    +0.008 A 
+ATOM      9  C   UNL     1      38.220 -44.942  76.345  0.00  0.00    +0.001 A 
+ATOM     10  C   UNL     1      39.053 -44.765  75.258  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      38.505 -44.603  73.996  0.00  0.00    +0.001 A 
+ATOM     12  C   UNL     1      37.126 -44.628  73.827  0.00  0.00    +0.008 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      30.638 -44.943  74.167  0.00  0.00    -0.483 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      29.070 -43.224  73.766  0.00  0.00    +0.058 C 
+ATOM     15  C   UNL     1      30.063 -44.175  73.116  0.00  0.00    +0.216 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      29.431 -45.148  72.125  0.00  0.00    +0.082 C 
+ATOM     17  O   UNL     1      28.191 -45.276  72.149  0.00  0.00    -0.546 OA
+ATOM     18  O   UNL     1      30.205 -45.764  71.367  0.00  0.00    -0.546 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4