Mercurial > repos > bgruening > autodock_vina_prepare_receptor

annotate prepare_receptor.xml @ 2:05a13d377b28 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:18:41 -0400
parents 8b9b960c9409
children
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05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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1 <tool id="prepare_receptor" name="Prepare receptor" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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2 <macros>
05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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3 <token name="@TOOL_VERSION@">1.5.7</token>
05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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4 <token name="@GALAXY_VERSION@">0</token>
05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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5 </macros>
1
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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6 <description>Tool to prepare receptor for docking with Autodock Vina</description>
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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7 <requirements>
2
05a13d377b28 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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8 <requirement type="package" version="@TOOL_VERSION@">mgltools</requirement>
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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9 </requirements>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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10 <stdio>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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11 <exit_code range="1" />
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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12 </stdio>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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13 <command><![CDATA[
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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14 ln -s $receptor ./receptor.pdb && prepare_receptor4.py -r ./receptor.pdb -o "$file_output" -v -U nphs_lps -A hydrogens
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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15 ]]></command>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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16 <inputs>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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17 <param type="data" name="receptor" format="pdb" label="Select a PDB file" />
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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18 </inputs>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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19 <outputs>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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20 <data name="file_output" format="pdbqt" />
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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21 </outputs>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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22 <tests>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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23 <test>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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24 <param name="receptor" value="3u1i_for_DM.pdb"/>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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25 <output name="file_output" file="3u1i_for_DM.pdbqt"/>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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26 </test>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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27 </tests>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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28 <help><![CDATA[
1
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29
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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30 .. class:: infomark
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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31
1
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32 **What this tool does**
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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33
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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34 This tool uses the MGLTools programming package to convert a pdb file to pdbqt file, which the Autodock Vina program uses to perform molecular docking. The output file has a similar format to the pdb input, with atom type modified to conform to AutoDock atom types and an extra column containing Gasteiger charges added.
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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35
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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36 -----
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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37
1
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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38 .. class:: infomark
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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39
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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40 **Input**
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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41
1
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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42 A pdb input file is required.
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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43
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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44 * Example::
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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45
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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46 ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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47 ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 O
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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48 ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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49 ATOM 4 1HH3 ACE A 49 6.747 -5.942 7.510 1.00 0.00 H
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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50 ATOM 5 2HH3 ACE A 49 5.492 -5.996 8.739 1.00 0.00 H
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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51 ATOM 6 3HH3 ACE A 49 5.518 -4.686 7.568 1.00 0.00 H
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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52 ATOM 7 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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53 ATOM 8 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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54 ATOM 9 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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55 ATOM 10 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 O
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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56 ATOM 11 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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57 ATOM 12 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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58 ATOM 13 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 O
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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59 ATOM 14 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 O1-
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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60 ATOM 15 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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61 ATOM 16 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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62 ATOM 17 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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63 ATOM 18 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 O
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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64 ATOM 19 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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65 ATOM 20 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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66 ATOM 21 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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67 ATOM 22 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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68 ATOM 23 N THR A 52 10.527 -5.061 16.117 1.00 55.68 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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69 ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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70 ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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71 ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 O
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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72 ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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73
1
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74 -----
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75
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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76 .. class:: infomark
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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77
1
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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78 **Output**
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79
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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80 The output is a pdbqt file - effectively the same as a pdb file, but with an extra column containing Gasteiger charges.
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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81
8b9b960c9409 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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82 * Example::
0
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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83
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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84 ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 0.214 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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85 ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 -0.274 OA
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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86 ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 0.117 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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87 ATOM 4 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 -0.348 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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88 ATOM 5 HN ASP A 50 6.246 -5.360 11.009 1.00 0.00 0.163 HD
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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89 ATOM 6 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 0.186 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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90 ATOM 7 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 0.241 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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91 ATOM 8 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 -0.271 OA
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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92 ATOM 9 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 0.147 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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93 ATOM 10 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 0.175 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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94 ATOM 11 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 -0.648 OA
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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95 ATOM 12 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 -0.648 OA
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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96 ATOM 13 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 -0.346 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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97 ATOM 14 HN LEU A 51 10.177 -3.384 12.264 1.00 0.00 0.163 HD
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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98 ATOM 15 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 0.177 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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99 ATOM 16 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 0.241 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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100 ATOM 17 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 -0.271 OA
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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101 ATOM 18 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 0.038 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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102 ATOM 19 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 -0.020 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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103 ATOM 20 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 0.009 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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104 ATOM 21 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 0.009 C
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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105 ATOM 22 N THR A 52 10.527 -5.061 16.117 1.00 55.68 -0.344 N
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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106 ATOM 23 HN THR A 52 10.475 -6.064 15.941 1.00 0.00 0.163 HD
1
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107
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108
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109 ]]></help>
0
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110 <citations>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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111 <citation type="doi">10.1002/jcc.21334</citation>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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112 </citations>
d15e5a2a7558 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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113 </tool>