Mercurial > repos > bgruening > autodock_vina
annotate test-data/ligand1_docked.sdf @ 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author | bgruening |
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date | Tue, 21 Dec 2021 14:18:33 +0000 |
parents | 7a871df65202 |
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rev | line source |
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7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
1 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
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|
2 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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3 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
4 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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5 34.9500 -44.7140 75.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
6 33.7160 -44.3540 75.8920 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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7 32.5660 -44.5710 75.1490 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
8 32.6060 -45.1410 73.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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9 33.8610 -45.4910 73.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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changeset
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10 35.0220 -45.2840 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
11 31.3530 -45.3630 73.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
12 31.3280 -46.2560 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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13 30.1690 -46.4650 71.2770 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
14 29.0090 -45.7780 71.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
15 29.0120 -44.8930 72.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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16 30.1710 -44.6810 73.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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17 36.1110 -44.5170 76.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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18 38.4560 -44.7090 76.2620 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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19 37.3170 -44.2630 75.3590 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
20 37.3470 -42.7770 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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21 37.7110 -42.4720 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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22 36.9910 -41.9700 75.8950 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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23 1 2 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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24 1 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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25 3 2 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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26 4 3 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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27 5 4 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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28 5 6 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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29 6 1 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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30 7 12 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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31 7 4 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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32 8 7 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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33 9 10 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
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34 9 8 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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35 10 11 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
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36 11 12 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
37 15 13 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
38 15 14 1 1 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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39 16 15 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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40 16 18 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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41 17 16 2 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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42 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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43 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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44 1 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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45 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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46 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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47 VINA RESULT: -6.314 0.000 0.000 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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48 INTER + INTRA: -8.427 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
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49 INTER: -7.803 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
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50 INTRA: -0.624 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
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51 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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52 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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53 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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54 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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55 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
56 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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57 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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58 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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59 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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60 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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61 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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62 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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63 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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64 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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65 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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66 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
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67 -6.314 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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68 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
69 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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70 0.000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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71 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
72 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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73 0.000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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74 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
75 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
76 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
77 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
78 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
79 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
80 31.3820 -45.1000 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
81 31.7260 -44.3660 74.7810 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
82 33.0400 -44.3810 75.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
83 34.0360 -45.1170 74.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
84 33.6590 -45.8460 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
85 32.3500 -45.8400 72.9720 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
86 35.4430 -45.1180 75.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
87 36.3100 -46.1710 74.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
88 37.6200 -46.1850 75.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
89 38.0890 -45.1460 76.0080 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
90 37.2480 -44.0960 76.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
91 35.9370 -44.0800 75.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
92 30.0870 -45.1010 73.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
93 29.2410 -43.4140 71.7600 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
94 29.8550 -44.8050 71.8060 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
95 28.9540 -45.8990 71.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
96 28.4530 -45.6950 70.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
97 28.7900 -46.9270 71.9300 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
98 1 2 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
99 2 3 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
100 4 7 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
101 4 3 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
102 5 4 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
103 6 5 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
104 6 1 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
105 7 12 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
106 8 7 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
107 8 9 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
108 9 10 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
109 10 11 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
110 12 11 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
111 13 1 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
112 15 14 1 1 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
113 15 13 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
114 16 15 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
115 16 18 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
116 17 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
117 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
118 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
119 2 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
120 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
121 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
122 VINA RESULT: -5.762 3.621 7.123 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
123 INTER + INTRA: -7.746 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
124 INTER: -7.084 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
125 INTRA: -0.662 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
126 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
127 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
128 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
129 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
130 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
131 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
132 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
133 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
134 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
135 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
136 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
137 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
138 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
139 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
140 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
141 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
142 -5.762 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
143 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
144 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
145 3.621 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
146 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
147 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
148 7.123 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
149 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
150 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
151 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
152 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
153 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
154 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
155 35.4940 -45.0800 75.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
156 35.0820 -45.5870 74.0710 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
157 33.7600 -45.4300 73.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
158 32.8200 -44.7790 74.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
159 33.2650 -44.2810 75.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
160 34.5850 -44.4260 76.1300 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
161 31.4020 -44.6250 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
162 30.9290 -45.2870 72.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
163 29.6120 -45.1450 72.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
164 28.7420 -44.3310 73.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
165 29.1890 -43.6700 74.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
166 30.5060 -43.8090 74.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
167 36.8030 -45.2130 75.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
168 38.5040 -46.3640 74.5470 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
169 37.8420 -45.0110 74.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
170 38.7800 -43.9460 75.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
171 39.8370 -44.3440 75.8480 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
172 38.4380 -42.7520 75.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
173 1 13 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
174 1 6 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
175 2 1 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
176 3 2 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
177 3 4 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
178 4 5 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
179 5 6 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
180 7 4 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
181 7 12 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
182 8 7 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
183 9 8 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
184 9 10 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
185 10 11 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
186 11 12 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
187 15 14 1 1 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
188 15 16 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
189 15 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
190 16 17 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
191 18 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
192 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
193 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
194 3 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
195 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
196 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
197 VINA RESULT: -5.667 1.386 1.972 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
198 INTER + INTRA: -7.628 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
199 INTER: -7.070 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
200 INTRA: -0.559 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
201 UNBOUND: -0.636 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
202 Name = |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
203 5 active torsions: |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
204 status: ('A' for Active; 'I' for Inactive) |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
205 1 A between atoms: C_1 and C_8 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
206 2 A between atoms: C_2 and C_13 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
207 3 A between atoms: C_8 and C_9 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
208 4 A between atoms: C_8 and O_18 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
209 5 A between atoms: C_10 and O_18 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
210 x y z vdW Elec q Type |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
211 _______ _______ _______ _____ _____ ______ ____ |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
212 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
213 > <TORSDO> |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
214 F 4 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
215 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
216 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
217 -5.667 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
218 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
219 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
220 1.386 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
221 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
222 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
223 1.972 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
224 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
225 $$$$ |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
226 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
227 OpenBabel11082113133D |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
228 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
229 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
230 34.1150 -41.9600 78.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
231 32.9040 -41.9440 78.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
232 32.7150 -42.8210 77.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
233 33.7090 -43.7240 76.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
234 34.9170 -43.7150 77.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
235 35.1230 -42.8470 78.5960 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
236 33.4810 -44.6570 75.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
237 32.2430 -45.2820 75.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
238 32.0220 -46.1570 74.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
239 33.0400 -46.4320 73.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
240 34.2700 -45.8250 73.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
241 34.4940 -44.9500 74.7640 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
242 34.3330 -41.1050 80.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
243 36.0140 -39.5840 79.3730 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
244 34.5510 -39.7250 79.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
245 34.1650 -38.9440 81.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
246 35.0370 -38.8230 81.8960 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
247 33.0150 -38.4660 81.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
248 1 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
249 2 1 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
250 3 2 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
251 4 3 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
252 4 5 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
253 5 6 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
254 6 1 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
255 7 4 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
256 8 7 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
257 9 8 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
258 10 11 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
259 10 9 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
260 11 12 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
261 12 7 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
262 15 14 1 1 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
263 15 13 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
264 15 16 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
265 16 18 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
266 16 17 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
267 M END |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
268 > <MODEL> |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
269 4 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
270 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
271 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
272 VINA RESULT: -5.658 4.140 5.435 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
273 INTER + INTRA: -7.618 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
274 INTER: -7.098 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
275 INTRA: -0.519 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
276 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
277 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
278 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
279 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
280 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
281 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
282 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
283 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
284 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
285 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
286 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
287 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
288 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
289 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
290 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
291 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
292 -5.658 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
293 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
294 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
295 4.140 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
296 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
297 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
298 5.435 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
299 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
300 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
301 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
302 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
303 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
304 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
305 33.7650 -41.7160 79.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
306 32.6070 -41.7930 78.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
307 32.5640 -42.6720 77.3780 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
308 33.6560 -43.4850 77.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
309 34.8070 -43.3840 77.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
310 34.8670 -42.5130 78.9090 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
311 33.5850 -44.4210 75.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
312 34.7270 -44.7200 75.1310 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
313 34.6700 -45.5860 74.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
314 33.4660 -46.1650 73.6810 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
315 32.3270 -45.8840 74.4090 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
316 32.3800 -45.0180 75.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
317 33.8380 -40.8580 80.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
318 33.3020 -38.5660 80.1140 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
319 32.7750 -39.9370 80.5080 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
320 32.3580 -40.0440 81.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
321 31.1660 -40.3260 82.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
322 33.2350 -39.8600 82.8390 O 0 0 0 0 0 1 0 0 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
323 1 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
324 2 1 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
325 3 2 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
326 4 3 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
327 4 5 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
328 5 6 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
329 6 1 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
330 7 4 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
331 8 7 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
332 9 8 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
333 10 9 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
334 10 11 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
335 11 12 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
336 12 7 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
337 13 15 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
338 15 14 1 1 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
339 15 16 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
340 16 17 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
341 16 18 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
342 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
343 > <MODEL> |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
344 5 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
345 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
346 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
347 VINA RESULT: -5.318 4.637 6.142 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
348 INTER + INTRA: -7.197 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
349 INTER: -6.585 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
350 INTRA: -0.612 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
351 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
352 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
353 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
354 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
355 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
356 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
357 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
358 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
359 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
360 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
361 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
362 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
363 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
364 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
365 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
366 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
367 -5.318 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
368 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
369 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
370 4.637 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
371 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
372 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
373 6.142 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
374 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
375 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
376 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
377 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
378 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
379 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
380 32.1190 -44.5840 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
381 32.7160 -45.1780 74.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
382 34.0980 -45.2840 74.1610 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
383 34.9160 -44.8060 75.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
384 34.2860 -44.2120 76.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
385 32.9050 -44.1010 76.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
386 36.4010 -44.9310 75.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
387 37.2260 -43.8290 75.3640 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
388 38.6090 -43.9330 75.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
389 39.1980 -45.1420 74.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
390 38.4010 -46.2430 74.7100 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
391 37.0170 -46.1420 74.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
392 30.7490 -44.4690 75.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
393 29.5780 -42.4560 75.7900 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
394 30.1100 -43.3950 74.7180 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
395 29.0270 -43.9930 73.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
396 27.8530 -43.6360 74.0460 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
397 29.3840 -44.7820 72.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
398 1 13 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
399 1 6 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
400 2 1 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
401 3 2 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
402 3 4 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
403 4 5 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
404 5 6 2 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
405 7 4 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
406 7 8 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
407 9 8 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
408 10 9 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
409 11 12 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
410 11 10 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
411 12 7 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
412 15 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
413 15 14 1 1 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
414 16 17 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
415 16 15 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
416 18 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
417 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
418 > <MODEL> |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
419 6 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
420 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
421 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
422 VINA RESULT: -5.078 3.255 7.043 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
423 INTER + INTRA: -6.902 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
424 INTER: -6.258 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
425 INTRA: -0.643 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
426 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
427 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
428 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
429 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
430 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
431 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
432 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
433 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
434 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
435 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
436 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
437 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
438 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
439 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
440 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
441 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
442 -5.078 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
443 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
444 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
445 3.255 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
446 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
447 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
448 7.043 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
449 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
450 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
451 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
452 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
453 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
454 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
455 36.0150 -42.2910 77.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
456 35.3320 -42.9870 78.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
457 34.8010 -42.2870 79.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
458 34.9340 -40.8960 79.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
459 35.6280 -40.2240 78.1810 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
460 36.1630 -40.9080 77.0990 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
461 34.3550 -40.1660 80.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
462 35.1680 -39.4020 81.2040 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
463 34.6400 -38.7240 82.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
464 33.2850 -38.8030 82.5720 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
465 32.4640 -39.5510 81.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
466 32.9900 -40.2310 80.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
467 36.5500 -42.9560 75.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
468 38.4120 -44.3700 76.2550 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
469 36.9030 -44.3270 76.0750 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
470 36.4060 -45.0660 74.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
471 36.5480 -46.3040 74.8220 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
472 35.8790 -44.3900 73.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
473 1 6 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
474 1 2 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
475 2 3 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
476 3 4 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
477 4 7 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
478 5 4 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
479 6 5 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
480 7 12 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
481 7 8 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
482 8 9 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
483 9 10 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
484 11 10 2 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
485 12 11 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
486 13 15 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
487 13 1 1 0 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
488 15 14 1 6 0 0 0 |
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
489 16 15 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
490 17 16 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
491 18 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
492 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
493 > <MODEL> |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
494 7 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
495 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
496 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
497 VINA RESULT: -5.061 4.931 7.619 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
498 INTER + INTRA: -6.880 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
499 INTER: -6.253 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
500 INTRA: -0.628 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
501 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
502 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
503 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
504 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
505 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
506 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
507 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
508 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
509 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
510 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
511 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
512 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
513 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
514 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
515 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
516 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
517 -5.061 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
518 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
519 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
520 4.931 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
521 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
522 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
523 7.619 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
524 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
525 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
526 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
527 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
528 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
529 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
530 36.7630 -45.1070 75.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
531 35.6520 -45.4370 74.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
532 34.3910 -45.0610 74.7250 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
533 34.1980 -44.3610 75.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
534 35.3350 -44.0450 76.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
535 36.6050 -44.4100 76.2570 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
536 32.8290 -43.9700 76.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
537 32.6360 -42.8510 77.1890 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
538 31.3660 -42.4820 77.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
539 30.2620 -43.2320 77.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
540 30.4320 -44.3400 76.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
541 31.7010 -44.7120 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
542 38.0310 -45.4600 74.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
543 39.3940 -43.7420 75.5250 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
544 38.9320 -44.4330 74.2520 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
545 38.1890 -43.5170 73.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
546 37.9770 -43.9590 72.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
547 37.8280 -42.4000 73.7050 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
548 1 6 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
549 2 3 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
550 2 1 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
551 3 4 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
552 4 7 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
553 4 5 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
554 6 5 2 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
555 7 8 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
556 8 9 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
557 10 9 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
558 11 10 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
559 12 7 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
560 12 11 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
561 13 1 1 0 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
562 15 13 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
563 15 14 1 1 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
564 16 18 1 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
565 16 15 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
566 17 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
567 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
568 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
569 8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
570 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
571 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
572 VINA RESULT: -4.610 2.766 3.739 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
573 INTER + INTRA: -6.324 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
574 INTER: -6.577 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
575 INTRA: 0.253 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
576 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
577 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
578 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
579 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
580 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
581 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
582 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
583 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
584 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
585 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
586 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
587 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
588 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
589 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
590 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
591 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
592 -4.610 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
593 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
594 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
595 2.766 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
596 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
597 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
598 3.739 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
599 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
600 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
601 = |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
602 OpenBabel11082113133D |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
603 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
604 18 19 0 0 1 0 0 0 0 0999 V2000 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
605 31.3630 -44.6700 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
606 31.6520 -45.8770 72.5020 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
607 30.9320 -46.2380 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
608 29.9170 -45.4260 70.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
609 29.6500 -44.2180 71.5060 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
610 30.3620 -43.8390 72.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
611 29.1570 -45.8380 69.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
612 29.1900 -45.0630 68.4690 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
613 28.4800 -45.4350 67.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
614 27.7140 -46.5890 67.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
615 27.6690 -47.3700 68.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
616 28.3770 -47.0000 69.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
617 32.0640 -44.2780 74.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
618 32.2260 -45.4420 76.3020 C 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
619 32.8600 -45.2420 74.9340 C 0 0 2 0 0 3 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
620 34.2880 -44.7070 74.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
621 34.6160 -44.0700 76.0050 O 0 0 0 0 0 1 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
622 35.0350 -44.9550 74.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
623 1 13 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
624 2 1 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
625 3 2 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
626 4 3 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
627 4 5 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
628 5 6 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
629 6 1 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
630 7 4 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
631 8 7 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
632 9 10 2 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
633 9 8 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
634 10 11 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
635 11 12 2 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
636 12 7 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
637 13 15 1 0 0 0 0 |
8
7a871df65202
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
7
diff
changeset
|
638 15 16 1 0 0 0 0 |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
639 15 14 1 1 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
640 16 17 1 0 0 0 0 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
641 18 16 2 0 0 0 0 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
642 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
643 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
644 9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
645 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
646 > <REMARK> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
647 VINA RESULT: -4.515 2.478 4.537 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
648 INTER + INTRA: -6.207 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
649 INTER: -5.570 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
650 INTRA: -0.636 |
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
651 UNBOUND: -0.636 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
652 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
653 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
654 status: ('A' for Active; 'I' for Inactive) |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
655 1 A between atoms: C_1 and C_8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
656 2 A between atoms: C_2 and C_13 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
657 3 A between atoms: C_8 and C_9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
658 4 A between atoms: C_8 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
659 5 A between atoms: C_10 and O_18 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
660 x y z vdW Elec q Type |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
661 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
662 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
663 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
664 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
665 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
666 > <SCORE> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
667 -4.515 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
668 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
669 > <RMSD_LB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
670 2.478 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
671 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
672 > <RMSD_UB> |
9
90ea16534012
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
bgruening
parents:
8
diff
changeset
|
673 4.537 |
7
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
674 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
675 $$$$ |