Mercurial > repos > bgruening > autodock_vina
annotate test-data/ligand1_docked.sdf @ 7:7b2f205b3f68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
author | bgruening |
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date | Wed, 02 Oct 2019 12:49:30 -0400 |
parents | |
children | 7a871df65202 |
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 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
2 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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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 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
5 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 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
|
6 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 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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7 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 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
|
8 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 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
|
9 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 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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10 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 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
|
11 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 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
|
12 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 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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13 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 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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14 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 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
|
15 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 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
|
16 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 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
|
17 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 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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18 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 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
|
19 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 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
|
20 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 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
|
21 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 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
|
22 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 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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23 1 2 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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24 1 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
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25 3 2 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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26 4 3 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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27 5 4 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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28 5 6 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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29 6 1 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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30 7 12 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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31 7 4 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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32 8 7 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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33 9 10 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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34 9 8 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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35 10 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
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36 11 12 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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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
|
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:
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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> |
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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47 VINA RESULT: -6.3 0.000 0.000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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48 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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49 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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50 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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51 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
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52 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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53 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
|
54 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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55 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
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56 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:
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57 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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58 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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59 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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60 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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61 |
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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62 > <SCORE> |
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 -6.3 |
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 |
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 > <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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66 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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67 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
68 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
69 0.000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
70 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
71 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
72 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
73 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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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 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
76 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 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
|
77 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 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
|
78 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 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
|
79 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 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
|
80 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 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
|
81 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 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
|
82 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 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
|
83 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 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
|
84 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 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
|
85 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 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
|
86 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 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
|
87 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 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
|
88 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 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
|
89 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 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
|
90 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 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
|
91 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 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
|
92 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 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
|
93 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 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
|
94 1 2 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
|
95 1 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
|
96 3 2 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
|
97 4 3 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
|
98 5 4 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
|
99 5 6 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
|
100 6 1 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
|
101 7 8 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
|
102 7 4 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
|
103 9 8 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
|
104 10 9 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
|
105 11 10 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
|
106 11 12 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
|
107 12 7 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
|
108 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
|
109 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
|
110 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
|
111 16 17 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
|
112 18 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
|
113 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
114 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
115 2 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
116 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
117 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
118 VINA RESULT: -6.3 0.098 1.351 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
119 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
120 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
121 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
|
122 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
|
123 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
|
124 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
|
125 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
|
126 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
|
127 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
|
128 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
129 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
130 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
131 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
132 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
133 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
134 -6.3 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
135 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
136 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
137 0.098 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
138 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
139 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
140 1.351 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
141 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
142 $$$$ |
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 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
145 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
146 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
147 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 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
|
148 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 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
|
149 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 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
|
150 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 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
|
151 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 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
|
152 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 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
|
153 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 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
|
154 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 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
|
155 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 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
|
156 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 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
|
157 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 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
|
158 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 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
|
159 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 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
|
160 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 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
|
161 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 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
|
162 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 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
|
163 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 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
|
164 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 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
|
165 1 2 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
|
166 2 3 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
|
167 4 7 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
|
168 4 3 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
|
169 5 4 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
|
170 6 5 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
|
171 6 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
|
172 7 8 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
|
173 8 9 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
|
174 10 9 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
|
175 11 10 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
|
176 12 7 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
|
177 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
|
178 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
|
179 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
|
180 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
|
181 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
|
182 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
|
183 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
|
184 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
185 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
186 3 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
187 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
188 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
189 VINA RESULT: -5.7 3.624 7.224 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
190 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
191 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
192 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
|
193 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
|
194 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
|
195 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
|
196 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
|
197 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
|
198 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
|
199 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
200 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
201 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
202 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
203 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
204 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
205 -5.7 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
206 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
207 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
208 3.624 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
209 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
210 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
211 7.224 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
212 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
213 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
214 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
215 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
216 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
217 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
218 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 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
|
219 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 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
|
220 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 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
|
221 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 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
|
222 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 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
|
223 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 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
|
224 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 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
|
225 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 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
|
226 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 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
|
227 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 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
|
228 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 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
|
229 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 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
|
230 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 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
|
231 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 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
|
232 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 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
|
233 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 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
|
234 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 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
|
235 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 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
|
236 1 6 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
|
237 2 1 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
|
238 2 3 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
|
239 3 4 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
|
240 4 5 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
|
241 4 7 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
|
242 6 5 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
|
243 7 12 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
|
244 8 7 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
|
245 8 9 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
|
246 9 10 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
|
247 10 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
|
248 12 11 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
|
249 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
|
250 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
|
251 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
|
252 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
|
253 17 16 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
|
254 18 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
|
255 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
256 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
257 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
258 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
259 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
260 VINA RESULT: -5.7 3.358 7.047 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
261 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
262 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
263 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
|
264 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
|
265 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
|
266 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
|
267 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
|
268 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
|
269 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
|
270 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
271 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
272 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
273 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
274 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
275 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
276 -5.7 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
277 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
278 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
279 3.358 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
280 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
281 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
282 7.047 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
283 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
284 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
285 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
286 OpenBabel09021916083D |
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 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
289 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 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
|
290 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 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
|
291 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 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
|
292 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 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
|
293 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 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
|
294 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 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
|
295 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 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
|
296 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 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
|
297 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 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
|
298 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 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
|
299 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 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
|
300 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 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
|
301 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 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
|
302 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 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
|
303 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 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
|
304 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 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
|
305 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 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
|
306 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 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
|
307 1 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
|
308 1 2 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
|
309 3 2 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
|
310 4 3 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
|
311 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
|
312 5 4 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
|
313 6 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
|
314 7 8 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
|
315 7 4 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
|
316 9 8 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
|
317 10 9 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
|
318 11 10 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
|
319 11 12 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
|
320 12 7 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
|
321 15 14 1 6 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
322 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
|
323 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
|
324 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
|
325 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
|
326 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
327 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
328 5 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
329 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
330 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
331 VINA RESULT: -5.6 1.306 2.024 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
332 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
333 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
334 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
|
335 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
|
336 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
|
337 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
|
338 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
|
339 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
|
340 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
|
341 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
342 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
343 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
344 F 4 |
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 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
347 -5.6 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
348 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
349 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
350 1.306 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
351 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
352 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
353 2.024 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
354 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
355 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
356 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
357 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
358 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
359 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
360 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 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
|
361 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 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
|
362 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 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
|
363 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 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
|
364 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 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
|
365 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 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
|
366 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 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
|
367 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 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
|
368 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 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
|
369 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 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
|
370 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 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
|
371 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 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
|
372 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 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
|
373 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 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
|
374 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 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
|
375 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 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
|
376 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 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
|
377 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 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
|
378 1 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
|
379 1 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
|
380 2 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
|
381 3 2 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
|
382 3 4 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
|
383 4 5 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
|
384 5 6 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
|
385 7 4 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
|
386 7 12 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
|
387 8 7 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
|
388 9 8 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
|
389 9 10 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
|
390 10 11 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
|
391 11 12 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
|
392 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
|
393 15 16 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
|
394 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
|
395 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
|
396 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
|
397 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
398 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
399 6 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
400 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
401 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
402 VINA RESULT: -5.6 1.752 2.598 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
403 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
404 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
405 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
|
406 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
|
407 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
|
408 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
|
409 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
|
410 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
|
411 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
|
412 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
413 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
414 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
415 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
416 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
417 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
418 -5.6 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
419 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
420 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
421 1.752 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
422 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
423 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
424 2.598 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
425 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
426 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
427 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
428 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
429 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
430 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
431 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 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
|
432 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 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
|
433 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 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
|
434 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 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
|
435 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 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
|
436 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 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
|
437 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 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
|
438 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 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
|
439 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 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
|
440 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 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
|
441 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 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
|
442 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 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
|
443 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 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
|
444 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 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
|
445 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 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
|
446 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 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
|
447 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 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
|
448 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 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
|
449 1 2 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
|
450 2 3 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
|
451 4 7 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
|
452 4 3 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
|
453 5 4 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
|
454 6 5 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
|
455 6 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
|
456 7 12 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
|
457 8 9 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
|
458 8 7 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
|
459 9 10 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
|
460 10 11 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
|
461 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
|
462 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
|
463 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
|
464 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
|
465 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
|
466 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
|
467 18 16 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
|
468 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
469 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
470 7 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
471 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
472 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
473 VINA RESULT: -5.4 3.080 6.787 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
474 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
475 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
476 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
|
477 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
|
478 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
|
479 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
|
480 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
|
481 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
|
482 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
|
483 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
484 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
485 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
486 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
487 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
488 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
489 -5.4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
490 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
491 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
492 3.080 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
493 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
494 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
495 6.787 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
496 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
497 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
498 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
499 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
500 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
501 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
502 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 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
|
503 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 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
|
504 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 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
|
505 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 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
|
506 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 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
|
507 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 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
|
508 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 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
|
509 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 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
|
510 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 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
|
511 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 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
|
512 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 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
|
513 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 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
|
514 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 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
|
515 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 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
|
516 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 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
|
517 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 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
|
518 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 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
|
519 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 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
|
520 1 2 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
|
521 1 6 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
|
522 2 3 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
|
523 3 4 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
|
524 4 7 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
|
525 5 4 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
|
526 6 5 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
|
527 7 8 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
|
528 7 12 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
|
529 8 9 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
|
530 9 10 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
|
531 11 10 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
|
532 12 11 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
|
533 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
|
534 15 14 1 6 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
535 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
|
536 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
|
537 16 17 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
|
538 18 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
|
539 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
540 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
541 8 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
542 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
543 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
544 VINA RESULT: -5.1 4.107 6.896 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
545 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
546 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
547 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
|
548 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
|
549 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
|
550 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
|
551 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
|
552 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
|
553 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
|
554 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
555 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
556 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
557 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
558 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
559 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
560 -5.1 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
561 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
562 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
563 4.107 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
564 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
565 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
566 6.896 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
567 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
568 $$$$ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
569 = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
570 OpenBabel09021916083D |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
571 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
572 18 19 0 0 1 0 0 0 0 0999 V2000 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
573 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 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
|
574 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 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
|
575 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 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
|
576 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 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
|
577 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 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
|
578 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 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
|
579 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 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
|
580 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 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
|
581 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 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
|
582 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 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
|
583 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 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
|
584 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 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
|
585 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 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
|
586 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 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
|
587 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 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
|
588 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 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
|
589 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 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
|
590 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 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
|
591 1 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
|
592 1 2 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
|
593 2 3 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
|
594 3 4 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
|
595 4 7 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
|
596 5 4 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
|
597 6 5 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
|
598 7 8 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
|
599 7 12 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
|
600 8 9 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
|
601 9 10 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
|
602 11 10 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
|
603 12 11 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
|
604 13 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
|
605 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
|
606 15 14 1 6 0 0 0 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
607 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
|
608 17 16 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
|
609 18 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
|
610 M END |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
611 > <MODEL> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
612 9 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
613 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
614 > <REMARK> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
615 VINA RESULT: -5.1 4.937 7.596 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
616 Name = |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
617 5 active torsions: |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
618 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
|
619 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
|
620 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
|
621 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
|
622 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
|
623 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
|
624 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
|
625 _______ _______ _______ _____ _____ ______ ____ |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
626 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
627 > <TORSDO> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
628 F 4 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
629 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
630 > <SCORE> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
631 -5.1 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
632 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
633 > <RMSD_LB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
634 4.937 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
635 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
636 > <RMSD_UB> |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
637 7.596 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
638 |
7b2f205b3f68
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
|
639 $$$$ |