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- .gitattributes +50 -0
- 5j6m_ligand_13_582_dock/MCpath1.xyz +68 -0
- 5j6m_ligand_13_582_dock/MCpath10.xyz +86 -0
- 5j6m_ligand_13_582_dock/MCpath11.xyz +67 -0
- 5j6m_ligand_13_582_dock/MCpath12.xyz +89 -0
- 5j6m_ligand_13_582_dock/MCpath13.xyz +93 -0
- 5j6m_ligand_13_582_dock/MCpath14.xyz +66 -0
- 5j6m_ligand_13_582_dock/MCpath15.xyz +108 -0
- 5j6m_ligand_13_582_dock/MCpath16.xyz +133 -0
- 5j6m_ligand_13_582_dock/MCpath17.xyz +75 -0
- 5j6m_ligand_13_582_dock/MCpath18.xyz +69 -0
- 5j6m_ligand_13_582_dock/MCpath19.xyz +50 -0
- 5j6m_ligand_13_582_dock/MCpath2.xyz +62 -0
- 5j6m_ligand_13_582_dock/MCpath20.xyz +81 -0
- 5j6m_ligand_13_582_dock/MCpath21.xyz +71 -0
- 5j6m_ligand_13_582_dock/MCpath22.xyz +60 -0
- 5j6m_ligand_13_582_dock/MCpath23.xyz +79 -0
- 5j6m_ligand_13_582_dock/MCpath24.xyz +271 -0
- 5j6m_ligand_13_582_dock/MCpath25.xyz +96 -0
- 5j6m_ligand_13_582_dock/MCpath26.xyz +64 -0
- 5j6m_ligand_13_582_dock/MCpath27.xyz +71 -0
- 5j6m_ligand_13_582_dock/MCpath28.xyz +80 -0
- 5j6m_ligand_13_582_dock/MCpath29.xyz +78 -0
- 5j6m_ligand_13_582_dock/MCpath3.xyz +150 -0
- 5j6m_ligand_13_582_dock/MCpath30.xyz +69 -0
- 5j6m_ligand_13_582_dock/MCpath31.xyz +92 -0
- 5j6m_ligand_13_582_dock/MCpath32.xyz +63 -0
- 5j6m_ligand_13_582_dock/MCpath33.xyz +59 -0
- 5j6m_ligand_13_582_dock/MCpath34.xyz +86 -0
- 5j6m_ligand_13_582_dock/MCpath35.xyz +69 -0
- 5j6m_ligand_13_582_dock/MCpath36.xyz +47 -0
- 5j6m_ligand_13_582_dock/MCpath37.xyz +64 -0
- 5j6m_ligand_13_582_dock/MCpath38.xyz +53 -0
- 5j6m_ligand_13_582_dock/MCpath39.xyz +60 -0
- 5j6m_ligand_13_582_dock/MCpath4.xyz +75 -0
- 5j6m_ligand_13_582_dock/MCpath40.xyz +65 -0
- 5j6m_ligand_13_582_dock/MCpath41.xyz +69 -0
- 5j6m_ligand_13_582_dock/MCpath42.xyz +92 -0
- 5j6m_ligand_13_582_dock/MCpath43.xyz +70 -0
- 5j6m_ligand_13_582_dock/MCpath44.xyz +80 -0
- 5j6m_ligand_13_582_dock/MCpath45.xyz +92 -0
- 5j6m_ligand_13_582_dock/MCpath46.xyz +63 -0
- 5j6m_ligand_13_582_dock/MCpath47.xyz +48 -0
- 5j6m_ligand_13_582_dock/MCpath48.xyz +126 -0
- 5j6m_ligand_13_582_dock/MCpath49.xyz +50 -0
- 5j6m_ligand_13_582_dock/MCpath5.xyz +93 -0
- 5j6m_ligand_13_582_dock/MCpath50.xyz +78 -0
- 5j6m_ligand_13_582_dock/MCpath6.xyz +157 -0
- 5j6m_ligand_13_582_dock/MCpath7.xyz +54 -0
- 5j6m_ligand_13_582_dock/MCpath8.xyz +83 -0
.gitattributes
CHANGED
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@@ -5269,3 +5269,53 @@
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| 5269 |
5j6m_ligand_11_580_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5270 |
5j6m_ligand_11_580_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_11_580_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5269 |
5j6m_ligand_11_580_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5270 |
5j6m_ligand_11_580_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5271 |
5j6m_ligand_11_580_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5272 |
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5j6m_ligand_13_582_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 5312 |
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5j6m_ligand_13_582_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 5313 |
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5j6m_ligand_13_582_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 5314 |
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5j6m_ligand_13_582_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 5315 |
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5j6m_ligand_13_582_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 5319 |
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5j6m_ligand_13_582_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_13_582_dock/MCpath1.xyz
ADDED
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5j6m_ligand_13_582_dock/MCpath10.xyz
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S 49.3777 62.7227 53.4017
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S 49.1856 62.8164 53.3665
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S 49.0963 62.8812 53.3474
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| 12 |
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| 13 |
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| 14 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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| 53 |
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| 54 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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|
| 68 |
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|
| 69 |
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| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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|
| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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|
| 80 |
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|
| 81 |
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| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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|
| 86 |
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|
5j6m_ligand_13_582_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,67 @@
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|
| 1 |
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65
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 60 |
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| 62 |
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| 66 |
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|
| 67 |
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|
5j6m_ligand_13_582_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
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87
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| 29 |
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| 32 |
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| 33 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
5j6m_ligand_13_582_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,93 @@
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|
| 1 |
+
91
|
| 2 |
+
91
|
| 3 |
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S 49.4474 62.6105 53.3553
|
| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 49.3758 63.1029 53.4449
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 49.3733 63.0198 53.6022
|
| 18 |
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S 49.4766 62.9730 53.5756
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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S 49.4149 63.6333 53.6572
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| 30 |
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| 31 |
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|
| 32 |
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S 49.4751 63.4914 53.4146
|
| 33 |
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S 49.4655 63.4054 53.4828
|
| 34 |
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S 49.4476 63.3554 53.4274
|
| 35 |
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S 49.5040 63.3434 53.3984
|
| 36 |
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S 49.5835 63.3729 53.4381
|
| 37 |
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S 49.5659 63.4417 53.4315
|
| 38 |
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S 49.5061 63.5024 53.4064
|
| 39 |
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S 49.4175 63.6183 53.4244
|
| 40 |
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S 49.3347 63.6230 53.3234
|
| 41 |
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S 49.3518 63.5746 53.2453
|
| 42 |
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S 49.3896 63.6345 53.1406
|
| 43 |
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S 49.3967 63.7332 53.1190
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| 44 |
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S 49.4092 63.8022 53.2146
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| 45 |
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| 46 |
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|
| 47 |
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S 49.6430 64.2775 53.4366
|
| 48 |
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S 49.4979 64.4438 53.5076
|
| 49 |
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S 49.3555 64.5913 53.5328
|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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S 49.3629 64.8939 53.3298
|
| 58 |
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S 49.3849 64.9052 53.2180
|
| 59 |
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S 49.3377 64.9176 53.1530
|
| 60 |
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|
| 61 |
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S 49.2473 65.1041 53.1415
|
| 62 |
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|
| 63 |
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|
| 64 |
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S 49.3568 65.1502 53.3386
|
| 65 |
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S 49.4061 65.1075 53.3455
|
| 66 |
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S 49.4910 65.1250 53.3578
|
| 67 |
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S 49.5458 65.2560 53.3288
|
| 68 |
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S 49.5127 65.4197 53.2607
|
| 69 |
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|
| 70 |
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S 49.5468 65.6962 53.5370
|
| 71 |
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S 49.5386 65.7248 53.6083
|
| 72 |
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S 49.5409 65.6364 53.6397
|
| 73 |
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S 49.4429 65.6068 53.5775
|
| 74 |
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S 49.2892 65.4745 53.4715
|
| 75 |
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S 49.2532 65.4000 53.3538
|
| 76 |
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S 49.3180 65.2612 53.2234
|
| 77 |
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S 49.3069 65.1244 53.1125
|
| 78 |
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S 49.2755 65.1700 53.0991
|
| 79 |
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S 49.2969 65.3334 53.1491
|
| 80 |
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S 49.3142 65.3325 53.2311
|
| 81 |
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S 49.3507 65.3175 53.3742
|
| 82 |
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S 49.4324 65.3764 53.5136
|
| 83 |
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S 49.4249 65.4027 53.5075
|
| 84 |
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|
| 85 |
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|
| 86 |
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S 49.4739 65.6169 53.5778
|
| 87 |
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S 49.4413 65.6936 53.6437
|
| 88 |
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|
| 89 |
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S 49.4696 65.7094 53.5768
|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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S 49.4143 65.7953 53.2259
|
5j6m_ligand_13_582_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,66 @@
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|
|
|
|
|
|
| 1 |
+
64
|
| 2 |
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64
|
| 3 |
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| 4 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 49.1224 64.2888 53.1293
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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|
5j6m_ligand_13_582_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,108 @@
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|
| 1 |
+
106
|
| 2 |
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106
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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S 52.1960 65.5397 52.0761
|
| 90 |
+
S 52.0683 65.7930 51.9953
|
| 91 |
+
S 52.0291 65.9328 51.8953
|
| 92 |
+
S 51.9536 65.9682 51.8517
|
| 93 |
+
S 51.8111 65.8865 51.8932
|
| 94 |
+
S 51.6650 65.8622 51.9946
|
| 95 |
+
S 51.4598 65.7743 52.0745
|
| 96 |
+
S 51.2376 65.6531 52.0502
|
| 97 |
+
S 50.9391 65.6845 52.0230
|
| 98 |
+
S 50.7346 65.8022 51.9798
|
| 99 |
+
S 50.6437 65.7926 51.8988
|
| 100 |
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S 50.5248 65.8369 51.7962
|
| 101 |
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S 50.4192 65.8123 51.7348
|
| 102 |
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S 50.3383 65.9023 51.7056
|
| 103 |
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S 50.3163 66.0582 51.6717
|
| 104 |
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S 50.2980 66.1515 51.7141
|
| 105 |
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S 50.2333 66.2836 51.6593
|
| 106 |
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S 50.1783 66.3612 51.6301
|
| 107 |
+
S 50.0663 66.4593 51.5609
|
| 108 |
+
S 49.9260 66.5750 51.4434
|
5j6m_ligand_13_582_dock/MCpath16.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
+
131
|
| 2 |
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131
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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|
| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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|
| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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|
| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 119 |
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| 120 |
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| 122 |
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| 123 |
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| 124 |
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|
| 125 |
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| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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| 130 |
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| 131 |
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| 132 |
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|
| 133 |
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|
5j6m_ligand_13_582_dock/MCpath17.xyz
ADDED
|
@@ -0,0 +1,75 @@
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| 1 |
+
73
|
| 2 |
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73
|
| 3 |
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| 4 |
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| 5 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 49.5285 64.8107 53.5536
|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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S 49.3669 64.9487 53.5955
|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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S 49.4745 64.9511 53.5867
|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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S 49.3034 65.3477 53.4904
|
| 69 |
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S 49.3718 65.3064 53.5471
|
| 70 |
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S 49.3506 65.3854 53.5902
|
| 71 |
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|
| 72 |
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|
| 73 |
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S 49.3877 65.7117 53.4625
|
| 74 |
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S 49.3636 65.7725 53.5016
|
| 75 |
+
S 49.3451 65.7425 53.5228
|
5j6m_ligand_13_582_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
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|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
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S 49.2734 62.9109 53.3718
|
| 4 |
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S 49.2723 62.9635 53.3224
|
| 5 |
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S 49.2711 63.0570 53.2674
|
| 6 |
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S 49.2475 63.1009 53.2762
|
| 7 |
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S 49.2619 63.1206 53.2256
|
| 8 |
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S 49.3051 63.1215 53.2234
|
| 9 |
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S 49.3609 63.1351 53.1930
|
| 10 |
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S 49.4432 63.1818 53.2184
|
| 11 |
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S 49.5013 63.2596 53.3492
|
| 12 |
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S 49.4856 63.2928 53.4219
|
| 13 |
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S 49.5001 63.3749 53.5356
|
| 14 |
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S 49.5296 63.4088 53.5342
|
| 15 |
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S 49.5930 63.4079 53.5190
|
| 16 |
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S 49.6144 63.3715 53.4795
|
| 17 |
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S 49.6045 63.3184 53.3633
|
| 18 |
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S 49.5934 63.3075 53.3974
|
| 19 |
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S 49.5972 63.3671 53.5718
|
| 20 |
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S 49.5615 63.3208 53.6149
|
| 21 |
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S 49.5422 63.2938 53.5282
|
| 22 |
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S 49.5592 63.2503 53.4059
|
| 23 |
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S 49.5494 63.2148 53.3576
|
| 24 |
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S 49.5006 63.2873 53.3821
|
| 25 |
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S 49.3862 63.3322 53.3985
|
| 26 |
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S 49.2580 63.3561 53.3967
|
| 27 |
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S 49.1773 63.4432 53.4384
|
| 28 |
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S 49.1782 63.4799 53.4388
|
| 29 |
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S 49.2570 63.5799 53.4781
|
| 30 |
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S 49.3901 63.5900 53.4584
|
| 31 |
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S 49.5080 63.6505 53.3635
|
| 32 |
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S 49.6555 63.7794 53.3194
|
| 33 |
+
S 49.7616 63.9418 53.3670
|
| 34 |
+
S 49.7980 64.0832 53.4798
|
| 35 |
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S 49.7427 64.0978 53.4934
|
| 36 |
+
S 49.6494 64.1367 53.4687
|
| 37 |
+
S 49.5528 64.2573 53.3620
|
| 38 |
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S 49.4449 64.4090 53.2338
|
| 39 |
+
S 49.3821 64.6282 53.1889
|
| 40 |
+
S 49.3563 64.8614 53.1417
|
| 41 |
+
S 49.2311 64.9441 53.1177
|
| 42 |
+
S 49.0307 64.9854 53.0544
|
| 43 |
+
S 48.9712 65.0215 52.9951
|
| 44 |
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S 49.0695 65.0028 53.0964
|
| 45 |
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S 49.1045 64.9552 53.1865
|
| 46 |
+
S 49.0607 64.8952 53.2975
|
| 47 |
+
S 49.0504 64.9349 53.3076
|
| 48 |
+
S 49.1528 64.9179 53.2963
|
| 49 |
+
S 49.3404 64.9411 53.3260
|
| 50 |
+
S 49.5095 64.9702 53.2899
|
| 51 |
+
S 49.6313 64.9779 53.2331
|
| 52 |
+
S 49.6328 65.0142 53.3324
|
| 53 |
+
S 49.5918 65.1535 53.4321
|
| 54 |
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S 49.5963 65.2860 53.4644
|
| 55 |
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S 49.5626 65.2896 53.3720
|
| 56 |
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S 49.4946 65.2680 53.4536
|
| 57 |
+
S 49.3409 65.3607 53.4967
|
| 58 |
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S 49.2809 65.3923 53.5316
|
| 59 |
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S 49.3965 65.4524 53.4921
|
| 60 |
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S 49.4385 65.5148 53.5406
|
| 61 |
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S 49.3673 65.5883 53.6278
|
| 62 |
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S 49.3365 65.6105 53.7098
|
| 63 |
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S 49.3275 65.7050 53.7886
|
| 64 |
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S 49.3771 65.7599 53.8582
|
| 65 |
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S 49.4503 65.7166 53.8991
|
| 66 |
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S 49.4366 65.6468 53.8165
|
| 67 |
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S 49.3692 65.6154 53.7311
|
| 68 |
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S 49.3450 65.7056 53.6381
|
| 69 |
+
S 49.3040 65.8082 53.5231
|
5j6m_ligand_13_582_dock/MCpath19.xyz
ADDED
|
@@ -0,0 +1,50 @@
|
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|
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|
|
| 1 |
+
48
|
| 2 |
+
48
|
| 3 |
+
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|
| 4 |
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S 49.2401 62.7869 53.4905
|
| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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S 49.1293 63.0979 53.4804
|
| 9 |
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S 49.2569 63.0567 53.4770
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 49.3975 63.2641 53.3995
|
| 14 |
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S 49.3897 63.3170 53.4004
|
| 15 |
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S 49.4227 63.2678 53.5000
|
| 16 |
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S 49.4241 63.1518 53.5424
|
| 17 |
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S 49.4204 63.0139 53.5355
|
| 18 |
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S 49.5053 62.9817 53.5736
|
| 19 |
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S 49.5867 62.9850 53.6375
|
| 20 |
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S 49.6265 63.1149 53.7295
|
| 21 |
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S 49.5921 63.2450 53.6841
|
| 22 |
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S 49.6145 63.3238 53.5281
|
| 23 |
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S 49.5966 63.3617 53.5049
|
| 24 |
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S 49.5842 63.4367 53.3747
|
| 25 |
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S 49.4613 63.5487 53.2520
|
| 26 |
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S 49.3583 63.6547 53.1782
|
| 27 |
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S 49.3346 63.7597 53.1887
|
| 28 |
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S 49.2738 63.8652 53.1645
|
| 29 |
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S 49.2369 63.9706 53.2207
|
| 30 |
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S 49.2432 64.0995 53.2368
|
| 31 |
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S 49.2450 64.2714 53.2839
|
| 32 |
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S 49.2359 64.4422 53.3921
|
| 33 |
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S 49.2492 64.5240 53.5129
|
| 34 |
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S 49.2009 64.6839 53.5051
|
| 35 |
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S 49.1011 64.8114 53.4432
|
| 36 |
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S 49.1342 64.8297 53.3928
|
| 37 |
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S 49.1528 64.7548 53.4401
|
| 38 |
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S 49.1824 64.6480 53.3901
|
| 39 |
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S 49.2950 64.5736 53.3269
|
| 40 |
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S 49.3850 64.4959 53.2750
|
| 41 |
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S 49.4440 64.4738 53.2523
|
| 42 |
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S 49.3929 64.6374 53.3098
|
| 43 |
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S 49.3920 64.7722 53.4240
|
| 44 |
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S 49.4103 64.8965 53.3884
|
| 45 |
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S 49.3813 64.9373 53.4088
|
| 46 |
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S 49.3081 64.9679 53.3915
|
| 47 |
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S 49.1688 64.8854 53.3888
|
| 48 |
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S 49.1176 64.8539 53.3959
|
| 49 |
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S 49.0605 64.9248 53.3473
|
| 50 |
+
S 48.9501 64.9680 53.2717
|
5j6m_ligand_13_582_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,62 @@
|
|
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|
|
|
|
|
|
| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
+
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|
| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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S 49.0455 62.9619 53.5490
|
| 8 |
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|
| 9 |
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S 49.0267 62.9625 53.6344
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 49.3003 63.0382 53.4089
|
| 14 |
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S 49.2833 63.1308 53.3831
|
| 15 |
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S 49.2786 63.1152 53.4005
|
| 16 |
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S 49.2577 63.0576 53.4519
|
| 17 |
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|
| 18 |
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S 49.2518 63.1254 53.6900
|
| 19 |
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S 49.2776 63.0906 53.7841
|
| 20 |
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S 49.3942 63.0684 53.7699
|
| 21 |
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S 49.5194 63.1562 53.7633
|
| 22 |
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S 49.5950 63.1707 53.6882
|
| 23 |
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S 49.6311 63.1752 53.5735
|
| 24 |
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S 49.5647 63.2919 53.4973
|
| 25 |
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S 49.5581 63.4280 53.3255
|
| 26 |
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S 49.5785 63.5599 53.1236
|
| 27 |
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S 49.5123 63.7352 52.9662
|
| 28 |
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S 49.4480 63.7648 52.8890
|
| 29 |
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S 49.3896 63.7146 52.8093
|
| 30 |
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S 49.3224 63.7287 52.6268
|
| 31 |
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S 49.3335 63.6807 52.4560
|
| 32 |
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S 49.3185 63.5882 52.4024
|
| 33 |
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S 49.3138 63.5709 52.3877
|
| 34 |
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S 49.3231 63.7239 52.3056
|
| 35 |
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S 49.3525 63.8853 52.2324
|
| 36 |
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S 49.3164 64.0695 52.2478
|
| 37 |
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S 49.3672 64.1984 52.3437
|
| 38 |
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S 49.5130 64.2360 52.3847
|
| 39 |
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S 49.5452 64.3214 52.3577
|
| 40 |
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S 49.5467 64.3947 52.2886
|
| 41 |
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S 49.5484 64.3717 52.3532
|
| 42 |
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S 49.5156 64.3067 52.4810
|
| 43 |
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S 49.3882 64.3269 52.6660
|
| 44 |
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S 49.2789 64.3744 52.8500
|
| 45 |
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S 49.3363 64.4333 52.9567
|
| 46 |
+
S 49.4489 64.5080 52.8747
|
| 47 |
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S 49.4622 64.5286 52.7136
|
| 48 |
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S 49.3622 64.6838 52.6861
|
| 49 |
+
S 49.2033 64.8270 52.6898
|
| 50 |
+
S 49.1435 64.9098 52.7233
|
| 51 |
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S 49.1613 64.8726 52.7921
|
| 52 |
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S 49.0830 64.7594 52.9006
|
| 53 |
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S 49.0841 64.7771 52.9298
|
| 54 |
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S 49.1027 64.8567 52.9483
|
| 55 |
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S 49.1742 64.9176 52.9660
|
| 56 |
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S 49.1752 64.9942 52.9036
|
| 57 |
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S 49.1985 65.0919 52.7907
|
| 58 |
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S 49.1737 65.2372 52.5658
|
| 59 |
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S 49.1666 65.3251 52.3900
|
| 60 |
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S 49.1381 65.4262 52.2191
|
| 61 |
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S 49.1135 65.6337 52.1274
|
| 62 |
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S 49.1401 65.7852 52.0767
|
5j6m_ligand_13_582_dock/MCpath20.xyz
ADDED
|
@@ -0,0 +1,81 @@
|
|
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|
|
|
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|
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|
|
|
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|
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|
| 1 |
+
79
|
| 2 |
+
79
|
| 3 |
+
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 49.6625 63.2866 53.4920
|
| 19 |
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S 49.6328 63.3483 53.5772
|
| 20 |
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S 49.6290 63.3803 53.5468
|
| 21 |
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|
| 22 |
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S 49.5730 63.2499 53.5139
|
| 23 |
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S 49.5221 63.2524 53.5754
|
| 24 |
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S 49.4762 63.2036 53.6023
|
| 25 |
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S 49.5387 63.2213 53.4562
|
| 26 |
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S 49.6483 63.2337 53.3618
|
| 27 |
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S 49.8065 63.2971 53.3884
|
| 28 |
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S 49.7672 63.3967 53.3553
|
| 29 |
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S 49.6443 63.4462 53.3706
|
| 30 |
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S 49.5424 63.3928 53.3593
|
| 31 |
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S 49.5380 63.4449 53.3840
|
| 32 |
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S 49.5767 63.4993 53.4978
|
| 33 |
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S 49.5499 63.5244 53.6298
|
| 34 |
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S 49.4719 63.4374 53.6275
|
| 35 |
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S 49.4272 63.4475 53.6384
|
| 36 |
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S 49.3563 63.5154 53.6379
|
| 37 |
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S 49.3786 63.4814 53.5820
|
| 38 |
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S 49.4763 63.4761 53.5227
|
| 39 |
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S 49.5169 63.4859 53.5069
|
| 40 |
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S 49.5009 63.5054 53.4709
|
| 41 |
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S 49.4608 63.4355 53.4861
|
| 42 |
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S 49.4103 63.3658 53.4626
|
| 43 |
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S 49.3585 63.3408 53.3691
|
| 44 |
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S 49.3288 63.3623 53.3136
|
| 45 |
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S 49.3717 63.4537 53.2364
|
| 46 |
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S 49.5341 63.5700 53.1360
|
| 47 |
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S 49.6006 63.6655 53.1201
|
| 48 |
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S 49.5594 63.7318 53.2275
|
| 49 |
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S 49.4910 63.6856 53.3848
|
| 50 |
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S 49.4716 63.5834 53.3211
|
| 51 |
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S 49.4860 63.5669 53.2022
|
| 52 |
+
S 49.5130 63.5213 53.1575
|
| 53 |
+
S 49.5863 63.5242 53.1889
|
| 54 |
+
S 49.6110 63.6073 53.2829
|
| 55 |
+
S 49.5849 63.7466 53.4177
|
| 56 |
+
S 49.5103 63.8881 53.5161
|
| 57 |
+
S 49.4302 64.2174 53.5632
|
| 58 |
+
S 49.4543 64.5516 53.5950
|
| 59 |
+
S 49.5064 64.7900 53.5022
|
| 60 |
+
S 49.4755 64.9013 53.4033
|
| 61 |
+
S 49.4630 64.9935 53.2991
|
| 62 |
+
S 49.4424 65.0085 53.3653
|
| 63 |
+
S 49.6431 65.0490 53.3193
|
| 64 |
+
S 49.7911 65.0304 53.2605
|
| 65 |
+
S 49.8298 64.9924 53.2276
|
| 66 |
+
S 49.7521 64.9303 53.2064
|
| 67 |
+
S 49.6218 64.8657 53.1947
|
| 68 |
+
S 49.5534 64.9068 53.2158
|
| 69 |
+
S 49.4910 65.0085 53.2701
|
| 70 |
+
S 49.3844 65.1954 53.2952
|
| 71 |
+
S 49.2868 65.3679 53.2828
|
| 72 |
+
S 49.2579 65.4665 53.2944
|
| 73 |
+
S 49.3743 65.5173 53.3587
|
| 74 |
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S 49.4373 65.5071 53.4249
|
| 75 |
+
S 49.4344 65.5416 53.4345
|
| 76 |
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S 49.3677 65.5340 53.4180
|
| 77 |
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S 49.2958 65.4935 53.3349
|
| 78 |
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S 49.1942 65.4890 53.2247
|
| 79 |
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S 49.1330 65.5544 53.1228
|
| 80 |
+
S 49.0866 65.7066 53.0470
|
| 81 |
+
S 49.0766 65.8378 53.0550
|
5j6m_ligand_13_582_dock/MCpath21.xyz
ADDED
|
@@ -0,0 +1,71 @@
|
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|
| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
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| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 49.1713 63.2204 53.3733
|
| 11 |
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S 49.2535 63.1800 53.3526
|
| 12 |
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S 49.2704 63.1681 53.2733
|
| 13 |
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S 49.3384 63.1089 53.2568
|
| 14 |
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S 49.4745 63.0904 53.3015
|
| 15 |
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S 49.6290 63.1629 53.3557
|
| 16 |
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S 49.6660 63.1580 53.5064
|
| 17 |
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S 49.7169 63.1370 53.6933
|
| 18 |
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S 49.6831 63.1639 53.7860
|
| 19 |
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S 49.5815 63.1727 53.7769
|
| 20 |
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S 49.4491 63.1814 53.7668
|
| 21 |
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S 49.3423 63.1734 53.7959
|
| 22 |
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S 49.2540 63.1262 53.7344
|
| 23 |
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S 49.2180 63.1008 53.6963
|
| 24 |
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S 49.1861 63.1361 53.6544
|
| 25 |
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S 49.2440 63.2904 53.6140
|
| 26 |
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S 49.3666 63.4792 53.5880
|
| 27 |
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S 49.4245 63.6918 53.5527
|
| 28 |
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|
| 29 |
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S 49.6409 63.8508 53.2653
|
| 30 |
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S 49.7003 64.0898 53.2257
|
| 31 |
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S 49.7685 64.2622 53.2479
|
| 32 |
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S 49.6958 64.3503 53.2238
|
| 33 |
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S 49.5989 64.4132 53.1198
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 48.9744 64.3688 53.1328
|
| 37 |
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S 48.7923 64.4283 53.1530
|
| 38 |
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S 48.6365 64.5174 53.2172
|
| 39 |
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S 48.3983 64.6177 53.2500
|
| 40 |
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S 48.2964 64.6436 53.2879
|
| 41 |
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S 48.2147 64.6898 53.3106
|
| 42 |
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S 48.1393 64.6385 53.3475
|
| 43 |
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S 48.0824 64.5489 53.3743
|
| 44 |
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S 48.0674 64.4695 53.2788
|
| 45 |
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S 48.0497 64.4504 53.2564
|
| 46 |
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S 48.0410 64.4586 53.3296
|
| 47 |
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|
| 48 |
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|
| 49 |
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S 48.2111 64.5398 53.1901
|
| 50 |
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S 48.3193 64.4918 53.2692
|
| 51 |
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S 48.3916 64.4974 53.3917
|
| 52 |
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S 48.4285 64.4470 53.5143
|
| 53 |
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S 48.3185 64.3449 53.6586
|
| 54 |
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S 48.2545 64.3579 53.7382
|
| 55 |
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S 48.2533 64.4111 53.8320
|
| 56 |
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S 48.2172 64.4928 53.8308
|
| 57 |
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S 48.2524 64.6187 53.8797
|
| 58 |
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S 48.2151 64.7150 53.8941
|
| 59 |
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S 48.2012 64.7174 53.8597
|
| 60 |
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|
| 61 |
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|
| 62 |
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S 48.4199 64.4495 53.7665
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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S 48.6655 64.3935 53.3652
|
| 68 |
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S 48.7593 64.4603 53.2427
|
| 69 |
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S 48.7859 64.4664 53.0616
|
| 70 |
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S 48.7412 64.4766 52.9829
|
| 71 |
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S 48.6622 64.4752 52.8512
|
5j6m_ligand_13_582_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,60 @@
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|
| 1 |
+
58
|
| 2 |
+
58
|
| 3 |
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| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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S 49.5214 63.4783 53.4554
|
| 27 |
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|
| 28 |
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S 49.5485 63.4415 53.6201
|
| 29 |
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|
| 30 |
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|
| 31 |
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S 49.6606 63.3289 53.7012
|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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S 49.6477 64.7535 53.1151
|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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S 49.3937 64.6560 53.3671
|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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S 48.9919 64.8716 53.2853
|
| 60 |
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S 48.8561 64.9297 53.3637
|
5j6m_ligand_13_582_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
77
|
| 2 |
+
77
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 49.2544 63.5704 53.6011
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| 25 |
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| 26 |
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|
| 27 |
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S 49.4240 63.4894 53.6343
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| 28 |
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S 49.4675 63.4655 53.5882
|
| 29 |
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S 49.4882 63.3794 53.5037
|
| 30 |
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S 49.4882 63.3672 53.4572
|
| 31 |
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S 49.4225 63.3828 53.4275
|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 49.6288 63.4597 53.6144
|
| 38 |
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S 49.6982 63.4879 53.6741
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| 39 |
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|
| 40 |
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| 41 |
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|
| 42 |
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S 49.5690 63.4202 53.8397
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| 43 |
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S 49.5855 63.4181 53.8462
|
| 44 |
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S 49.6249 63.3422 53.7666
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| 45 |
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| 46 |
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|
| 47 |
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S 49.4755 63.3661 53.5445
|
| 48 |
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S 49.5029 63.4324 53.4634
|
| 49 |
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S 49.4956 63.5760 53.4004
|
| 50 |
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S 49.3576 63.7856 53.3199
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| 51 |
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| 52 |
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|
| 53 |
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S 49.1449 64.5414 53.4864
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| 54 |
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S 49.0510 64.9105 53.5011
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| 55 |
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|
| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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S 49.4270 64.7744 53.3859
|
| 63 |
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S 49.5220 64.7556 53.4553
|
| 64 |
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S 49.5914 64.9365 53.4701
|
| 65 |
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S 49.6322 64.9970 53.4842
|
| 66 |
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S 49.6222 64.9328 53.5711
|
| 67 |
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S 49.6202 64.8091 53.6226
|
| 68 |
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S 49.6829 64.7652 53.5469
|
| 69 |
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S 49.8201 64.7773 53.4129
|
| 70 |
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S 49.8976 64.7956 53.2692
|
| 71 |
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S 49.8675 64.8558 53.1973
|
| 72 |
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S 49.8348 64.9505 53.2453
|
| 73 |
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S 49.7390 65.1541 53.3625
|
| 74 |
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S 49.5579 65.3337 53.4383
|
| 75 |
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S 49.4354 65.4000 53.3759
|
| 76 |
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S 49.3801 65.4286 53.2895
|
| 77 |
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S 49.3508 65.5083 53.3269
|
| 78 |
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S 49.3515 65.6384 53.2943
|
| 79 |
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S 49.4488 65.7947 53.1909
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5j6m_ligand_13_582_dock/MCpath24.xyz
ADDED
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| 1 |
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269
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| 2 |
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|
| 221 |
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| 222 |
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| 223 |
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| 224 |
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| 225 |
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| 226 |
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|
| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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| 239 |
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| 240 |
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| 241 |
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| 242 |
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| 243 |
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| 244 |
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|
| 245 |
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| 246 |
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| 247 |
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| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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|
| 253 |
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|
| 254 |
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|
| 255 |
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|
| 256 |
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| 257 |
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| 258 |
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| 259 |
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| 260 |
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| 261 |
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| 262 |
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| 263 |
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| 264 |
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|
| 265 |
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|
| 266 |
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| 267 |
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| 268 |
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| 269 |
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| 270 |
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|
| 271 |
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|
5j6m_ligand_13_582_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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94
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94
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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|
5j6m_ligand_13_582_dock/MCpath26.xyz
ADDED
|
@@ -0,0 +1,64 @@
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| 1 |
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62
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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| 55 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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5j6m_ligand_13_582_dock/MCpath27.xyz
ADDED
|
@@ -0,0 +1,71 @@
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| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
+
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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S 49.6804 63.2489 53.5819
|
| 20 |
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S 49.6692 63.3282 53.6355
|
| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 49.3249 63.7364 53.3523
|
| 38 |
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S 49.2027 63.7881 53.3593
|
| 39 |
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S 49.1829 63.9573 53.3377
|
| 40 |
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S 49.1312 64.0763 53.3203
|
| 41 |
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S 49.0630 64.2666 53.3482
|
| 42 |
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S 49.0654 64.5868 53.4180
|
| 43 |
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S 49.0476 64.7186 53.3951
|
| 44 |
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S 49.0488 64.8280 53.2456
|
| 45 |
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|
| 46 |
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S 49.2378 64.7418 53.2070
|
| 47 |
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S 49.3435 64.7255 53.2450
|
| 48 |
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S 49.4001 64.7557 53.2626
|
| 49 |
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S 49.5194 64.6990 53.3359
|
| 50 |
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|
| 51 |
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S 49.8045 64.7870 53.4346
|
| 52 |
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S 49.7630 64.7824 53.4699
|
| 53 |
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S 49.6686 64.8270 53.5936
|
| 54 |
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S 49.6030 64.8385 53.7013
|
| 55 |
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S 49.6156 64.8899 53.7290
|
| 56 |
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S 49.6330 64.9087 53.6664
|
| 57 |
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S 49.6521 64.9059 53.5738
|
| 58 |
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S 49.6253 64.9627 53.5631
|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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S 49.1264 65.8386 53.4056
|
5j6m_ligand_13_582_dock/MCpath28.xyz
ADDED
|
@@ -0,0 +1,80 @@
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|
|
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|
| 1 |
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78
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| 2 |
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78
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| 4 |
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| 5 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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| 30 |
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|
| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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|
| 80 |
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S 49.4691 65.7528 53.1022
|
5j6m_ligand_13_582_dock/MCpath29.xyz
ADDED
|
@@ -0,0 +1,78 @@
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|
| 1 |
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76
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| 2 |
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76
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| 3 |
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| 5 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
5j6m_ligand_13_582_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,150 @@
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|
| 1 |
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148
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| 2 |
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148
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| 3 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 142 |
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| 149 |
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| 150 |
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|
5j6m_ligand_13_582_dock/MCpath30.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
+
67
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| 2 |
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67
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| 13 |
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| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 49.6441 63.6510 53.2119
|
| 33 |
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S 49.6443 63.7064 53.2272
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 49.5302 64.1595 53.3943
|
| 38 |
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S 49.4107 64.2496 53.4524
|
| 39 |
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S 49.3568 64.4781 53.5781
|
| 40 |
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S 49.3059 64.6599 53.5940
|
| 41 |
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S 49.2451 64.8291 53.7153
|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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S 48.9383 63.9893 51.2982
|
5j6m_ligand_13_582_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 49.4007 63.2417 53.6465
|
| 19 |
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S 49.4102 63.2107 53.6734
|
| 20 |
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S 49.4945 63.1960 53.6857
|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 49.6066 63.6948 53.6682
|
| 25 |
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|
| 26 |
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|
| 27 |
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S 49.4940 63.7830 53.4351
|
| 28 |
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S 49.3934 63.7469 53.3917
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 49.4053 63.6276 53.4758
|
| 34 |
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S 49.5316 63.6146 53.5444
|
| 35 |
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S 49.5640 63.4968 53.4491
|
| 36 |
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S 49.5471 63.3902 53.4054
|
| 37 |
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S 49.4981 63.4202 53.4506
|
| 38 |
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S 49.4999 63.4707 53.4996
|
| 39 |
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S 49.5298 63.4214 53.5897
|
| 40 |
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S 49.4560 63.3086 53.7044
|
| 41 |
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S 49.4456 63.2425 53.7475
|
| 42 |
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S 49.4084 63.2448 53.7298
|
| 43 |
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S 49.5091 63.3870 53.6288
|
| 44 |
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S 49.5554 63.4644 53.6090
|
| 45 |
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S 49.5199 63.4987 53.5983
|
| 46 |
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S 49.4056 63.5129 53.7318
|
| 47 |
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S 49.3625 63.4813 53.8296
|
| 48 |
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S 49.4297 63.5059 53.6332
|
| 49 |
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S 49.4682 63.4800 53.4939
|
| 50 |
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S 49.4710 63.3554 53.3183
|
| 51 |
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S 49.4866 63.2729 53.3105
|
| 52 |
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S 49.4779 63.3396 53.3165
|
| 53 |
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S 49.3779 63.4850 53.2517
|
| 54 |
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|
| 55 |
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|
| 56 |
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S 49.5409 63.5445 53.3003
|
| 57 |
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S 49.6392 63.5468 53.2820
|
| 58 |
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S 49.6490 63.6395 53.2468
|
| 59 |
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S 49.4732 63.7557 53.2727
|
| 60 |
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S 49.2875 63.9681 53.3334
|
| 61 |
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S 49.1162 64.3367 53.2511
|
| 62 |
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S 49.1387 64.7917 53.0254
|
| 63 |
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S 49.1249 65.0380 52.8716
|
| 64 |
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S 49.0394 65.0817 52.7966
|
| 65 |
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S 49.1286 65.0945 52.8051
|
| 66 |
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S 49.2126 65.0269 52.8487
|
| 67 |
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S 49.2576 64.9230 52.8177
|
| 68 |
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S 49.3257 64.8242 52.7521
|
| 69 |
+
S 49.3993 64.7163 52.7809
|
| 70 |
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S 49.4297 64.7209 52.6525
|
| 71 |
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S 49.3836 64.8348 52.5053
|
| 72 |
+
S 49.3613 64.8860 52.4571
|
| 73 |
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S 49.3248 64.9155 52.4601
|
| 74 |
+
S 49.3579 64.9094 52.4892
|
| 75 |
+
S 49.3671 64.9179 52.5090
|
| 76 |
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S 49.2900 64.9663 52.5872
|
| 77 |
+
S 49.2802 65.0151 52.6937
|
| 78 |
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S 49.3732 65.0116 52.7840
|
| 79 |
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S 49.4336 65.0481 52.8821
|
| 80 |
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S 49.3859 65.1390 52.8507
|
| 81 |
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S 49.3823 65.1767 52.7868
|
| 82 |
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S 49.4346 65.1674 52.6401
|
| 83 |
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S 49.4918 65.0668 52.6120
|
| 84 |
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S 49.5803 65.0365 52.6100
|
| 85 |
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S 49.6843 65.0982 52.6837
|
| 86 |
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S 49.7847 65.1694 52.7279
|
| 87 |
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S 49.7707 65.2602 52.6973
|
| 88 |
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S 49.7160 65.3518 52.6270
|
| 89 |
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S 49.6791 65.4104 52.5476
|
| 90 |
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S 49.5400 65.4715 52.5088
|
| 91 |
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S 49.3844 65.6649 52.5032
|
| 92 |
+
S 49.2620 65.8773 52.4025
|
5j6m_ligand_13_582_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
+
61
|
| 2 |
+
61
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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S 49.6165 63.7835 53.1389
|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 49.4892 64.3711 53.0223
|
| 39 |
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S 49.3467 64.4284 52.9515
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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S 49.2316 64.2368 52.4486
|
| 44 |
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S 49.2659 64.2103 52.4968
|
| 45 |
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S 49.2744 64.1635 52.5979
|
| 46 |
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S 49.3662 64.1491 52.6476
|
| 47 |
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S 49.4908 64.1729 52.5824
|
| 48 |
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S 49.6069 64.2374 52.4465
|
| 49 |
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S 49.6666 64.3238 52.3475
|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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5j6m_ligand_13_582_dock/MCpath33.xyz
ADDED
|
@@ -0,0 +1,59 @@
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|
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|
| 1 |
+
57
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| 2 |
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57
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 49.5707 63.3211 53.5737
|
| 28 |
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S 49.4601 63.3123 53.5375
|
| 29 |
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|
| 30 |
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S 49.3853 63.4847 53.5590
|
| 31 |
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S 49.3530 63.5557 53.5741
|
| 32 |
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|
| 33 |
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| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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|
5j6m_ligand_13_582_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,86 @@
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|
| 1 |
+
84
|
| 2 |
+
84
|
| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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S 49.5497 63.5441 53.2311
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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S 49.4555 63.7276 53.3758
|
| 42 |
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S 49.4499 63.7249 53.3646
|
| 43 |
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S 49.4105 63.6481 53.3431
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| 44 |
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S 49.3350 63.6276 53.2922
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| 45 |
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S 49.2891 63.6734 53.4154
|
| 46 |
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S 49.3130 63.6479 53.5393
|
| 47 |
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S 49.3961 63.6143 53.5390
|
| 48 |
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S 49.3793 63.5348 53.5598
|
| 49 |
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S 49.3550 63.5214 53.5918
|
| 50 |
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S 49.3429 63.4919 53.6445
|
| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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S 49.5755 63.5234 53.6470
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| 57 |
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S 49.6929 63.3673 53.7432
|
| 58 |
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S 49.7632 63.3041 53.8107
|
| 59 |
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S 49.7278 63.2531 53.8163
|
| 60 |
+
S 49.7096 63.2391 53.7549
|
| 61 |
+
S 49.7021 63.2211 53.7406
|
| 62 |
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S 49.6694 63.1514 53.7066
|
| 63 |
+
S 49.6277 63.2422 53.6909
|
| 64 |
+
S 49.6104 63.3814 53.7357
|
| 65 |
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S 49.5601 63.4614 53.8544
|
| 66 |
+
S 49.4621 63.5058 53.8638
|
| 67 |
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S 49.3420 63.4993 53.8431
|
| 68 |
+
S 49.3152 63.5464 53.8212
|
| 69 |
+
S 49.2797 63.6367 53.6962
|
| 70 |
+
S 49.3068 63.6485 53.5133
|
| 71 |
+
S 49.2911 63.6300 53.3351
|
| 72 |
+
S 49.3260 63.6384 53.1849
|
| 73 |
+
S 49.3736 63.7282 53.1476
|
| 74 |
+
S 49.4443 63.9767 53.2196
|
| 75 |
+
S 49.5164 64.5219 53.2592
|
| 76 |
+
S 49.5339 64.9615 53.2936
|
| 77 |
+
S 49.5665 65.0483 53.4357
|
| 78 |
+
S 49.6213 65.1328 53.6042
|
| 79 |
+
S 49.6095 65.2767 53.7042
|
| 80 |
+
S 49.5797 65.2277 53.6738
|
| 81 |
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S 49.4372 65.1653 53.6233
|
| 82 |
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S 49.3239 65.2752 53.6191
|
| 83 |
+
S 49.2318 65.4481 53.6159
|
| 84 |
+
S 49.2193 65.5083 53.5389
|
| 85 |
+
S 49.2278 65.5709 53.4299
|
| 86 |
+
S 49.1713 65.7349 53.3974
|
5j6m_ligand_13_582_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,69 @@
|
|
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|
|
|
|
|
|
|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
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| 4 |
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|
| 5 |
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S 49.2141 63.0372 53.6092
|
| 6 |
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S 49.1417 63.0495 53.5311
|
| 7 |
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S 49.1344 63.1291 53.5211
|
| 8 |
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S 49.1921 63.1306 53.5405
|
| 9 |
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S 49.2770 63.1358 53.5716
|
| 10 |
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S 49.3866 63.1952 53.6095
|
| 11 |
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S 49.4648 63.2672 53.6293
|
| 12 |
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S 49.5745 63.3390 53.6679
|
| 13 |
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S 49.6608 63.2877 53.7108
|
| 14 |
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S 49.6654 63.2540 53.6885
|
| 15 |
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S 49.6255 63.3369 53.6197
|
| 16 |
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S 49.5142 63.4318 53.5031
|
| 17 |
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S 49.4265 63.3668 53.4511
|
| 18 |
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S 49.3036 63.2460 53.3277
|
| 19 |
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S 49.1516 63.1740 53.2592
|
| 20 |
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S 49.1231 63.1608 53.2533
|
| 21 |
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S 49.2737 63.1290 53.1814
|
| 22 |
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S 49.4480 63.1633 53.1313
|
| 23 |
+
S 49.5630 63.2324 53.1173
|
| 24 |
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S 49.6135 63.3451 53.1479
|
| 25 |
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S 49.6280 63.4055 53.2972
|
| 26 |
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S 49.6587 63.4652 53.5136
|
| 27 |
+
S 49.6442 63.4656 53.5748
|
| 28 |
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S 49.6413 63.3358 53.6304
|
| 29 |
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S 49.6420 63.2229 53.7031
|
| 30 |
+
S 49.6195 63.2852 53.7823
|
| 31 |
+
S 49.5623 63.3749 53.8165
|
| 32 |
+
S 49.4695 63.4509 53.7531
|
| 33 |
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S 49.4402 63.5088 53.7063
|
| 34 |
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S 49.4071 63.4558 53.6649
|
| 35 |
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S 49.3088 63.5030 53.6313
|
| 36 |
+
S 49.2155 63.6492 53.6748
|
| 37 |
+
S 49.1802 63.7803 53.5321
|
| 38 |
+
S 49.1619 64.0595 53.4085
|
| 39 |
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S 49.1869 64.3654 53.4022
|
| 40 |
+
S 49.2510 64.5650 53.4613
|
| 41 |
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S 49.2323 64.7074 53.4412
|
| 42 |
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S 49.2138 64.9477 53.4478
|
| 43 |
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S 49.1647 64.9308 53.4837
|
| 44 |
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S 49.1121 64.8990 53.4958
|
| 45 |
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S 49.0921 64.8082 53.5426
|
| 46 |
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S 49.1634 64.8190 53.6124
|
| 47 |
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S 49.2874 64.8613 53.6393
|
| 48 |
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S 49.4483 64.8019 53.6094
|
| 49 |
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S 49.5724 64.6808 53.6437
|
| 50 |
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S 49.5729 64.6761 53.7014
|
| 51 |
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S 49.5287 64.6901 53.7089
|
| 52 |
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S 49.5939 64.6811 53.6849
|
| 53 |
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S 49.5925 64.6700 53.5929
|
| 54 |
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S 49.5848 64.6742 53.4700
|
| 55 |
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S 49.6006 64.7298 53.4588
|
| 56 |
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S 49.5943 64.7486 53.4181
|
| 57 |
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S 49.6472 64.7683 53.2760
|
| 58 |
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S 49.6387 64.6920 53.0866
|
| 59 |
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S 49.5717 64.7856 53.0272
|
| 60 |
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S 49.4303 64.8372 53.0757
|
| 61 |
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S 49.2928 64.8336 53.1325
|
| 62 |
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S 49.1863 64.9320 53.1850
|
| 63 |
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S 49.1123 65.1269 53.3555
|
| 64 |
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S 49.1730 65.3221 53.4970
|
| 65 |
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S 49.2718 65.4259 53.5135
|
| 66 |
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|
| 67 |
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S 49.4121 65.5338 53.5235
|
| 68 |
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S 49.4575 65.6588 53.5646
|
| 69 |
+
S 49.5878 65.7573 53.6699
|
5j6m_ligand_13_582_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,47 @@
|
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|
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|
|
| 1 |
+
45
|
| 2 |
+
45
|
| 3 |
+
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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S 49.3098 62.6300 53.4988
|
| 9 |
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|
| 10 |
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S 49.1501 62.7570 53.4682
|
| 11 |
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S 49.0895 62.8242 53.4621
|
| 12 |
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S 48.9417 62.8990 53.4750
|
| 13 |
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S 48.8977 63.0014 53.4928
|
| 14 |
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S 48.8444 63.0528 53.4543
|
| 15 |
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S 48.7936 63.1340 53.4415
|
| 16 |
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S 48.7364 63.2009 53.4044
|
| 17 |
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S 48.6683 63.2902 53.3541
|
| 18 |
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S 48.6599 63.4360 53.2990
|
| 19 |
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S 48.7528 63.4788 53.3421
|
| 20 |
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S 48.7396 63.4283 53.4002
|
| 21 |
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S 48.6327 63.4092 53.4891
|
| 22 |
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S 48.5030 63.4600 53.5148
|
| 23 |
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S 48.4354 63.4843 53.5080
|
| 24 |
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S 48.5607 63.4324 53.4794
|
| 25 |
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S 48.7050 63.3997 53.5087
|
| 26 |
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S 48.6853 63.3805 53.5006
|
| 27 |
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S 48.6384 63.3849 53.5343
|
| 28 |
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S 48.6125 63.4105 53.5495
|
| 29 |
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S 48.5887 63.5018 53.5764
|
| 30 |
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S 48.5489 63.5869 53.6108
|
| 31 |
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S 48.5094 63.6845 53.6872
|
| 32 |
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S 48.5179 63.8079 53.7121
|
| 33 |
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S 48.5340 63.9474 53.7408
|
| 34 |
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S 48.5475 64.1038 53.6516
|
| 35 |
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S 48.5093 64.2648 53.5300
|
| 36 |
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S 48.5860 64.3925 53.5150
|
| 37 |
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S 48.6366 64.4452 53.5733
|
| 38 |
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S 48.6336 64.4717 53.5979
|
| 39 |
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S 48.6818 64.5240 53.5574
|
| 40 |
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S 48.6260 64.6312 53.5875
|
| 41 |
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S 48.5918 64.6131 53.5691
|
| 42 |
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S 48.5967 64.6385 53.4909
|
| 43 |
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|
| 44 |
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|
| 45 |
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S 48.6749 64.7444 53.0742
|
| 46 |
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S 48.7079 64.7177 52.9878
|
| 47 |
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S 48.6455 64.6695 52.9290
|
5j6m_ligand_13_582_dock/MCpath37.xyz
ADDED
|
@@ -0,0 +1,64 @@
|
|
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|
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|
| 1 |
+
62
|
| 2 |
+
62
|
| 3 |
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|
| 4 |
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|
| 5 |
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S 49.1578 63.0016 53.3772
|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 49.3256 63.1366 53.2613
|
| 13 |
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|
| 14 |
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S 49.6052 63.3518 53.3402
|
| 15 |
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S 49.5329 63.3605 53.3421
|
| 16 |
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S 49.4536 63.4259 53.4474
|
| 17 |
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S 49.3934 63.5372 53.6093
|
| 18 |
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S 49.2692 63.7286 53.7499
|
| 19 |
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S 49.2564 63.9704 53.8415
|
| 20 |
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S 49.2487 64.0195 53.7634
|
| 21 |
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S 49.2483 64.0322 53.7003
|
| 22 |
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|
| 23 |
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S 49.1470 64.0783 53.5952
|
| 24 |
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|
| 25 |
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|
| 26 |
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S 49.4055 64.1575 53.5349
|
| 27 |
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|
| 28 |
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|
| 29 |
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S 49.4207 64.1667 53.4184
|
| 30 |
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S 49.2569 64.2657 53.3009
|
| 31 |
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S 49.1242 64.3163 53.1609
|
| 32 |
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S 49.0343 64.3340 53.0364
|
| 33 |
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S 48.9760 64.3408 53.0498
|
| 34 |
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S 48.9611 64.4319 53.1548
|
| 35 |
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S 48.8041 64.4410 53.2745
|
| 36 |
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S 48.6267 64.3801 53.3481
|
| 37 |
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S 48.4887 64.3875 53.4046
|
| 38 |
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S 48.3667 64.4244 53.4852
|
| 39 |
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S 48.3386 64.4820 53.5645
|
| 40 |
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S 48.3195 64.5096 53.6180
|
| 41 |
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S 48.2531 64.5317 53.5479
|
| 42 |
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S 48.2033 64.6125 53.5544
|
| 43 |
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S 48.1540 64.5973 53.5428
|
| 44 |
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S 48.1605 64.6080 53.5044
|
| 45 |
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S 48.1735 64.6635 53.4543
|
| 46 |
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S 48.2348 64.6464 53.4066
|
| 47 |
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S 48.2482 64.5686 53.3565
|
| 48 |
+
S 48.2689 64.4907 53.2860
|
| 49 |
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S 48.3114 64.5097 53.3020
|
| 50 |
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S 48.3349 64.5023 53.3791
|
| 51 |
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S 48.2987 64.4568 53.3576
|
| 52 |
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S 48.2791 64.4231 53.3472
|
| 53 |
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S 48.2747 64.3763 53.3368
|
| 54 |
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S 48.3046 64.3955 53.4291
|
| 55 |
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S 48.2921 64.3838 53.5086
|
| 56 |
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S 48.3151 64.3519 53.5726
|
| 57 |
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S 48.3949 64.4304 53.6898
|
| 58 |
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S 48.4663 64.4059 53.8313
|
| 59 |
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S 48.4996 64.3175 53.8478
|
| 60 |
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S 48.5403 64.3420 53.8418
|
| 61 |
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S 48.6194 64.4582 53.9015
|
| 62 |
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S 48.6245 64.5439 53.8962
|
| 63 |
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S 48.5835 64.6103 53.7884
|
| 64 |
+
S 48.5109 64.7562 53.6792
|
5j6m_ligand_13_582_dock/MCpath38.xyz
ADDED
|
@@ -0,0 +1,53 @@
|
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|
| 1 |
+
51
|
| 2 |
+
51
|
| 3 |
+
S 49.2517 62.8900 53.7262
|
| 4 |
+
S 49.1929 62.9538 53.7471
|
| 5 |
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S 49.1830 63.0428 53.7451
|
| 6 |
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S 49.2172 63.1545 53.7483
|
| 7 |
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S 49.2321 63.2488 53.7933
|
| 8 |
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S 49.2513 63.2236 53.8249
|
| 9 |
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S 49.3241 63.1790 53.8013
|
| 10 |
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S 49.3754 63.1055 53.8332
|
| 11 |
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S 49.3433 63.0968 53.8521
|
| 12 |
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S 49.3374 63.1448 53.9126
|
| 13 |
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S 49.3248 63.1569 53.9626
|
| 14 |
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S 49.2687 63.1859 54.0131
|
| 15 |
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S 49.2625 63.1385 54.0918
|
| 16 |
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S 49.2394 63.2225 54.1976
|
| 17 |
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S 49.2745 63.3158 54.3583
|
| 18 |
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S 49.4080 63.2459 54.4359
|
| 19 |
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S 49.5057 63.0805 54.3733
|
| 20 |
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S 49.4644 63.0369 54.3447
|
| 21 |
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S 49.3018 63.1646 54.3315
|
| 22 |
+
S 49.2262 63.3735 54.3460
|
| 23 |
+
S 49.1793 63.5527 54.3681
|
| 24 |
+
S 49.2155 63.6355 54.3994
|
| 25 |
+
S 49.3177 63.6815 54.3833
|
| 26 |
+
S 49.4722 63.6076 54.3003
|
| 27 |
+
S 49.5758 63.4817 54.2224
|
| 28 |
+
S 49.6039 63.3691 54.1588
|
| 29 |
+
S 49.6358 63.2698 54.1841
|
| 30 |
+
S 49.6579 63.1546 54.2310
|
| 31 |
+
S 49.6225 63.0746 54.3192
|
| 32 |
+
S 49.6448 63.1030 54.4470
|
| 33 |
+
S 49.7496 63.1073 54.4738
|
| 34 |
+
S 49.7578 63.0872 54.3770
|
| 35 |
+
S 49.7036 63.1262 54.3654
|
| 36 |
+
S 49.5652 63.1815 54.3325
|
| 37 |
+
S 49.4474 63.2312 54.2698
|
| 38 |
+
S 49.4482 63.2674 54.2126
|
| 39 |
+
S 49.4557 63.2178 54.3059
|
| 40 |
+
S 49.3836 63.1833 54.2801
|
| 41 |
+
S 49.4125 63.3127 54.3218
|
| 42 |
+
S 49.4992 63.5155 54.3881
|
| 43 |
+
S 49.5870 63.5986 54.4240
|
| 44 |
+
S 49.6440 63.5974 54.4464
|
| 45 |
+
S 49.5869 63.6141 54.4231
|
| 46 |
+
S 49.4597 63.6301 54.4342
|
| 47 |
+
S 49.3017 63.6908 54.5504
|
| 48 |
+
S 49.1809 63.7698 54.6240
|
| 49 |
+
S 49.0276 63.9468 54.5856
|
| 50 |
+
S 48.9672 64.1395 54.4055
|
| 51 |
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S 48.9253 64.4079 54.2746
|
| 52 |
+
S 48.7553 64.7032 54.0624
|
| 53 |
+
S 48.6310 64.8183 53.8783
|
5j6m_ligand_13_582_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,60 @@
|
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|
| 1 |
+
58
|
| 2 |
+
58
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 49.3001 63.2158 53.2627
|
| 14 |
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S 49.3260 63.1538 53.2664
|
| 15 |
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S 49.4054 63.1362 53.2986
|
| 16 |
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S 49.4102 63.1893 53.3535
|
| 17 |
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S 49.4401 63.2252 53.2936
|
| 18 |
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S 49.4126 63.2593 53.3482
|
| 19 |
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S 49.3602 63.3380 53.3949
|
| 20 |
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S 49.3373 63.4687 53.4474
|
| 21 |
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S 49.3355 63.5058 53.4471
|
| 22 |
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S 49.3345 63.3936 53.5051
|
| 23 |
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S 49.2426 63.3583 53.5910
|
| 24 |
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S 49.2590 63.3463 53.5518
|
| 25 |
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S 49.3142 63.4347 53.5000
|
| 26 |
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S 49.4852 63.4918 53.4584
|
| 27 |
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S 49.6532 63.5707 53.3959
|
| 28 |
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S 49.6658 63.7124 53.3470
|
| 29 |
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S 49.6263 63.7661 53.3334
|
| 30 |
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S 49.6208 63.6922 53.3961
|
| 31 |
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S 49.6036 63.6637 53.5632
|
| 32 |
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S 49.5670 63.6730 53.6823
|
| 33 |
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S 49.6025 63.7404 53.7288
|
| 34 |
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S 49.6087 63.8640 53.7359
|
| 35 |
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S 49.6271 64.0035 53.7657
|
| 36 |
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S 49.6589 64.1260 53.6656
|
| 37 |
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S 49.6257 64.2925 53.5953
|
| 38 |
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S 49.5558 64.4920 53.6119
|
| 39 |
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S 49.4189 64.6531 53.6284
|
| 40 |
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S 49.3387 64.7016 53.5555
|
| 41 |
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S 49.3088 64.6550 53.5373
|
| 42 |
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S 49.3007 64.6089 53.5366
|
| 43 |
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S 49.2975 64.6811 53.4616
|
| 44 |
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S 49.2584 64.8076 53.3731
|
| 45 |
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S 49.1638 64.9568 53.3990
|
| 46 |
+
S 49.0357 64.9648 53.4287
|
| 47 |
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S 49.0530 64.8608 53.3728
|
| 48 |
+
S 49.1122 64.8097 53.4069
|
| 49 |
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S 49.1773 64.7450 53.5297
|
| 50 |
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S 49.1012 64.7252 53.6630
|
| 51 |
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S 49.0869 64.7669 53.7404
|
| 52 |
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S 49.1425 64.8991 53.7888
|
| 53 |
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S 49.2159 65.0359 53.7968
|
| 54 |
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S 49.2549 65.1105 53.7377
|
| 55 |
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S 49.2470 65.0917 53.6423
|
| 56 |
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S 49.1946 65.1086 53.5615
|
| 57 |
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S 49.1484 65.2349 53.5285
|
| 58 |
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S 49.1718 65.4473 53.4182
|
| 59 |
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S 49.2268 65.7104 53.3018
|
| 60 |
+
S 49.2749 65.9075 53.1976
|
5j6m_ligand_13_582_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
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| 4 |
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|
| 5 |
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|
| 6 |
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S 49.2532 62.9217 53.4210
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| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 49.5184 63.0988 53.2117
|
| 11 |
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S 49.5860 63.1074 53.2512
|
| 12 |
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S 49.5888 63.0900 53.3117
|
| 13 |
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S 49.5074 63.1392 53.3380
|
| 14 |
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S 49.3560 63.2028 53.3391
|
| 15 |
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S 49.2413 63.1981 53.3363
|
| 16 |
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S 49.2206 63.1782 53.3623
|
| 17 |
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S 49.2682 63.2258 53.3445
|
| 18 |
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S 49.2778 63.3037 53.3107
|
| 19 |
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S 49.3051 63.4016 53.4097
|
| 20 |
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S 49.2682 63.3590 53.5558
|
| 21 |
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S 49.2667 63.3821 53.6211
|
| 22 |
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S 49.2675 63.4598 53.6825
|
| 23 |
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|
| 24 |
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S 49.3506 63.4383 53.5151
|
| 25 |
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S 49.4793 63.4906 53.5144
|
| 26 |
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S 49.5118 63.5412 53.4806
|
| 27 |
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S 49.5092 63.5573 53.4061
|
| 28 |
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S 49.5693 63.6431 53.2804
|
| 29 |
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S 49.5339 63.6431 53.1376
|
| 30 |
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S 49.5768 63.6027 53.1509
|
| 31 |
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S 49.5292 63.5699 53.2197
|
| 32 |
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S 49.5097 63.5290 53.2583
|
| 33 |
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S 49.5375 63.5338 53.3530
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 49.3285 63.6134 53.4310
|
| 39 |
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S 49.3881 63.7004 53.4242
|
| 40 |
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S 49.4381 63.6996 53.3917
|
| 41 |
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S 49.4772 63.7148 53.3614
|
| 42 |
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S 49.4838 63.7502 53.3766
|
| 43 |
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S 49.3844 63.8820 53.3968
|
| 44 |
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S 49.2268 64.2072 53.3710
|
| 45 |
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S 49.1797 64.4836 53.3759
|
| 46 |
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S 49.2068 64.6628 53.3311
|
| 47 |
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S 49.2761 64.8178 53.2641
|
| 48 |
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S 49.4130 64.8812 53.1838
|
| 49 |
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S 49.5125 64.9036 53.1775
|
| 50 |
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S 49.5480 64.9212 53.1830
|
| 51 |
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S 49.5659 64.9134 53.1834
|
| 52 |
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S 49.5960 64.9330 53.2061
|
| 53 |
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S 49.6055 64.9906 53.1692
|
| 54 |
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S 49.5588 64.9596 53.1779
|
| 55 |
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S 49.5403 64.8393 53.1768
|
| 56 |
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S 49.5575 64.6917 53.2018
|
| 57 |
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S 49.5239 64.6876 53.2668
|
| 58 |
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S 49.5307 64.8490 53.3110
|
| 59 |
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S 49.5322 65.0643 53.2653
|
| 60 |
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S 49.4370 65.1905 53.2703
|
| 61 |
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S 49.3336 65.2554 53.2444
|
| 62 |
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S 49.2891 65.2513 53.2558
|
| 63 |
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S 49.2786 65.2569 53.3326
|
| 64 |
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S 49.3146 65.2179 53.4849
|
| 65 |
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S 49.3707 65.2602 53.6160
|
| 66 |
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S 49.4196 65.3154 53.5840
|
| 67 |
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S 49.4649 65.2823 53.6110
|
| 68 |
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S 49.5631 65.2609 53.6640
|
| 69 |
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S 49.5189 65.1893 53.7082
|
| 70 |
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S 49.4841 65.1630 53.7484
|
| 71 |
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S 49.5139 65.2136 53.7385
|
| 72 |
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S 49.5095 65.2921 53.7304
|
| 73 |
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S 49.4351 65.4356 53.7609
|
| 74 |
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S 49.3699 65.5868 53.7402
|
| 75 |
+
S 49.2887 65.8031 53.6746
|
5j6m_ligand_13_582_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
63
|
| 2 |
+
63
|
| 3 |
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|
| 4 |
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S 49.2037 63.0853 53.4767
|
| 5 |
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S 49.1866 63.0154 53.3754
|
| 6 |
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S 49.1868 62.9036 53.3440
|
| 7 |
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S 49.2745 62.8692 53.3847
|
| 8 |
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S 49.3199 62.9543 53.3847
|
| 9 |
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S 49.3230 63.0956 53.5004
|
| 10 |
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S 49.3758 63.1657 53.6668
|
| 11 |
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S 49.4745 63.1170 53.7548
|
| 12 |
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S 49.4870 63.1259 53.7624
|
| 13 |
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S 49.4543 63.1166 53.8232
|
| 14 |
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S 49.4329 63.1145 53.8165
|
| 15 |
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S 49.4524 63.0413 53.8044
|
| 16 |
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S 49.4306 62.9927 53.7984
|
| 17 |
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S 49.4522 62.9840 53.7312
|
| 18 |
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S 49.4551 63.0214 53.5470
|
| 19 |
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S 49.4023 63.1291 53.3773
|
| 20 |
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S 49.3159 63.2899 53.2884
|
| 21 |
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S 49.2505 63.4503 53.2676
|
| 22 |
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S 49.2705 63.5025 53.2380
|
| 23 |
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S 49.3655 63.5578 53.1941
|
| 24 |
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S 49.4550 63.5956 53.2304
|
| 25 |
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S 49.5695 63.5761 53.3153
|
| 26 |
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S 49.6611 63.6187 53.4800
|
| 27 |
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S 49.6738 63.6650 53.6089
|
| 28 |
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S 49.6900 63.5892 53.7186
|
| 29 |
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S 49.6551 63.5255 53.8596
|
| 30 |
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S 49.6498 63.5144 53.8348
|
| 31 |
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S 49.6299 63.5335 53.7462
|
| 32 |
+
S 49.7073 63.5704 53.6517
|
| 33 |
+
S 49.7752 63.5823 53.5376
|
| 34 |
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S 49.7301 63.5500 53.3806
|
| 35 |
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S 49.6585 63.5051 53.3046
|
| 36 |
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S 49.4887 63.4612 53.2593
|
| 37 |
+
S 49.3300 63.4941 53.2811
|
| 38 |
+
S 49.2855 63.4691 53.3950
|
| 39 |
+
S 49.2199 63.5180 53.4206
|
| 40 |
+
S 49.2264 63.5987 53.4766
|
| 41 |
+
S 49.4160 63.5835 53.4742
|
| 42 |
+
S 49.5353 63.5707 53.4400
|
| 43 |
+
S 49.5476 63.5794 53.4574
|
| 44 |
+
S 49.4500 63.6603 53.5452
|
| 45 |
+
S 49.4035 63.8116 53.5917
|
| 46 |
+
S 49.4251 64.0422 53.6344
|
| 47 |
+
S 49.4640 64.3555 53.6356
|
| 48 |
+
S 49.4319 64.6581 53.5968
|
| 49 |
+
S 49.3811 64.9066 53.4465
|
| 50 |
+
S 49.3725 64.9711 53.2758
|
| 51 |
+
S 49.3752 65.0414 53.2752
|
| 52 |
+
S 49.3831 65.1079 53.3946
|
| 53 |
+
S 49.3756 65.2074 53.4599
|
| 54 |
+
S 49.4042 65.3259 53.5316
|
| 55 |
+
S 49.4160 65.3398 53.5441
|
| 56 |
+
S 49.4442 65.3207 53.5366
|
| 57 |
+
S 49.4467 65.3602 53.4578
|
| 58 |
+
S 49.3836 65.4314 53.3966
|
| 59 |
+
S 49.2680 65.5081 53.3447
|
| 60 |
+
S 49.2489 65.4568 53.3092
|
| 61 |
+
S 49.1635 65.3256 53.2520
|
| 62 |
+
S 49.1314 65.2535 53.1983
|
| 63 |
+
S 49.0792 65.1844 53.1485
|
| 64 |
+
S 48.9812 65.1101 53.1560
|
| 65 |
+
S 48.9109 65.0608 53.2115
|
5j6m_ligand_13_582_dock/MCpath41.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 49.3128 63.0019 53.2571
|
| 10 |
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S 49.4590 63.0103 53.3006
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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S 49.4241 63.2944 53.3936
|
| 19 |
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S 49.4801 63.2418 53.3554
|
| 20 |
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S 49.5398 63.3146 53.4024
|
| 21 |
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|
| 22 |
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|
| 23 |
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S 49.5460 63.2599 53.5672
|
| 24 |
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S 49.4831 63.2194 53.6173
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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S 49.3852 63.3857 53.5712
|
| 32 |
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S 49.5038 63.4987 53.5253
|
| 33 |
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S 49.5093 63.5355 53.5196
|
| 34 |
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S 49.4380 63.5324 53.4506
|
| 35 |
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S 49.3548 63.4662 53.3818
|
| 36 |
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S 49.4070 63.3752 53.3864
|
| 37 |
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S 49.4761 63.4438 53.3359
|
| 38 |
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S 49.5819 63.5118 53.2028
|
| 39 |
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S 49.4614 63.4845 53.1462
|
| 40 |
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S 49.3809 63.5303 53.1472
|
| 41 |
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S 49.3585 63.5917 53.2117
|
| 42 |
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S 49.3863 63.6576 53.2916
|
| 43 |
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S 49.4983 63.6889 53.3075
|
| 44 |
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S 49.4700 63.7422 53.2917
|
| 45 |
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S 49.5312 63.7535 53.1941
|
| 46 |
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S 49.5869 63.7371 53.1182
|
| 47 |
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S 49.5588 63.6430 53.0902
|
| 48 |
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S 49.5094 63.5683 53.1551
|
| 49 |
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S 49.6339 63.5758 53.2373
|
| 50 |
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S 49.7907 63.6234 53.3953
|
| 51 |
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S 49.8493 63.6035 53.5402
|
| 52 |
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S 49.8214 63.5693 53.6073
|
| 53 |
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S 49.7812 63.5718 53.7161
|
| 54 |
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S 49.6851 63.6035 53.9051
|
| 55 |
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S 49.6162 63.6580 54.0260
|
| 56 |
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S 49.4577 63.7819 54.2282
|
| 57 |
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S 49.3254 64.0091 54.3105
|
| 58 |
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S 49.2068 64.1539 54.2915
|
| 59 |
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S 49.1961 64.2579 54.3386
|
| 60 |
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S 49.2375 64.3343 54.3918
|
| 61 |
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S 49.2448 64.5042 54.4892
|
| 62 |
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S 49.2310 64.7349 54.5611
|
| 63 |
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S 49.1886 64.7792 54.6490
|
| 64 |
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S 49.1179 64.6560 54.6271
|
| 65 |
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S 49.0149 64.5771 54.7367
|
| 66 |
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S 49.0254 64.5849 54.7623
|
| 67 |
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S 49.1207 64.6218 54.7892
|
| 68 |
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|
| 69 |
+
S 49.2364 64.8351 54.7062
|
5j6m_ligand_13_582_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,92 @@
|
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|
|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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S 50.5208 63.7168 53.3488
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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S 49.7880 65.5439 53.2668
|
| 72 |
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|
| 73 |
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|
| 74 |
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S 49.1903 65.6914 52.8186
|
| 75 |
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|
| 76 |
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S 48.9807 65.6140 52.4696
|
| 77 |
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S 48.9682 65.5514 52.2615
|
| 78 |
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S 48.9480 65.4346 52.0911
|
| 79 |
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S 48.9842 65.3318 51.9661
|
| 80 |
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S 49.0407 65.2288 51.8864
|
| 81 |
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S 49.0701 65.0582 51.8613
|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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S 49.7852 65.1979 51.6489
|
| 88 |
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|
| 89 |
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S 49.7965 65.3964 51.5603
|
| 90 |
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|
| 91 |
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|
| 92 |
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S 49.8001 65.7400 51.1028
|
5j6m_ligand_13_582_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,70 @@
|
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|
|
|
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|
|
| 1 |
+
68
|
| 2 |
+
68
|
| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 49.7277 63.1336 53.5255
|
| 27 |
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S 49.5756 63.1030 53.5998
|
| 28 |
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S 49.5108 63.1365 53.6363
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 49.2407 63.7068 53.3849
|
| 38 |
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S 49.2202 63.8794 53.3740
|
| 39 |
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S 49.3058 64.1062 53.3116
|
| 40 |
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S 49.4059 64.3592 53.2677
|
| 41 |
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S 49.5181 64.5714 53.2598
|
| 42 |
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S 49.6167 64.7336 53.1443
|
| 43 |
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S 49.5341 64.7847 53.0995
|
| 44 |
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S 49.4417 64.7493 53.1302
|
| 45 |
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S 49.4324 64.7788 53.2371
|
| 46 |
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S 49.4280 64.8347 53.2898
|
| 47 |
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S 49.4090 64.9402 53.3866
|
| 48 |
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S 49.3726 64.9381 53.5368
|
| 49 |
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S 49.2936 64.8686 53.7196
|
| 50 |
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S 49.1839 64.7965 53.7852
|
| 51 |
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S 49.1613 64.7416 53.7529
|
| 52 |
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S 49.1684 64.8015 53.8263
|
| 53 |
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S 49.1749 64.9114 53.7989
|
| 54 |
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S 49.1320 65.0078 53.6015
|
| 55 |
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S 49.1972 65.0930 53.4990
|
| 56 |
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S 49.3512 65.1371 53.4973
|
| 57 |
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S 49.4395 65.0983 53.5169
|
| 58 |
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S 49.4860 65.1410 53.5985
|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 49.2640 65.4436 53.2376
|
| 65 |
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S 49.3578 65.5357 53.3605
|
| 66 |
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|
| 67 |
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S 49.3573 65.6884 53.3737
|
| 68 |
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S 49.3882 65.7491 53.3096
|
| 69 |
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S 49.4882 65.7206 53.2637
|
| 70 |
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S 49.4574 65.7295 53.2878
|
5j6m_ligand_13_582_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,80 @@
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|
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|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
+
S 49.2230 62.9827 53.5536
|
| 4 |
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S 49.1908 63.0237 53.5268
|
| 5 |
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S 49.1698 63.0184 53.5256
|
| 6 |
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S 49.1320 63.0512 53.4938
|
| 7 |
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S 49.1744 63.0776 53.4238
|
| 8 |
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S 49.1771 63.0794 53.3236
|
| 9 |
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S 49.1463 63.1221 53.2923
|
| 10 |
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S 49.1372 63.0758 53.2702
|
| 11 |
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|
| 12 |
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|
| 13 |
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S 49.5004 63.0509 53.4276
|
| 14 |
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S 49.6119 63.0808 53.4580
|
| 15 |
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S 49.6694 63.0310 53.4916
|
| 16 |
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S 49.6796 62.9628 53.6020
|
| 17 |
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S 49.6311 62.9871 53.6457
|
| 18 |
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S 49.5147 63.0176 53.5932
|
| 19 |
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S 49.4047 63.0838 53.6193
|
| 20 |
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S 49.3648 63.1317 53.6668
|
| 21 |
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S 49.3430 63.2177 53.6159
|
| 22 |
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S 49.3239 63.3375 53.6119
|
| 23 |
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S 49.3573 63.4390 53.6101
|
| 24 |
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S 49.4617 63.4797 53.5311
|
| 25 |
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S 49.5838 63.6209 53.4962
|
| 26 |
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|
| 27 |
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S 49.6995 63.7900 53.6308
|
| 28 |
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S 49.7039 63.8467 53.6327
|
| 29 |
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S 49.6859 63.8686 53.6189
|
| 30 |
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S 49.7088 64.0062 53.5395
|
| 31 |
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S 49.6725 64.2050 53.4385
|
| 32 |
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S 49.5919 64.4305 53.4623
|
| 33 |
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S 49.5628 64.5007 53.5418
|
| 34 |
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S 49.5718 64.4999 53.5346
|
| 35 |
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S 49.5999 64.4875 53.4733
|
| 36 |
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S 49.6643 64.4372 53.4121
|
| 37 |
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S 49.6943 64.3464 53.3299
|
| 38 |
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S 49.6706 64.2470 53.3030
|
| 39 |
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S 49.6150 64.2821 53.2630
|
| 40 |
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S 49.5631 64.4742 53.2665
|
| 41 |
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S 49.4520 64.6266 53.2331
|
| 42 |
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S 49.3406 64.7126 53.2005
|
| 43 |
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S 49.2572 64.7482 53.1401
|
| 44 |
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S 49.2221 64.6941 53.0581
|
| 45 |
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S 49.2674 64.6729 53.0371
|
| 46 |
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S 49.2898 64.7931 53.0624
|
| 47 |
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S 49.3310 64.8730 53.1229
|
| 48 |
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S 49.3967 64.9530 53.2196
|
| 49 |
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S 49.4201 65.0066 53.3034
|
| 50 |
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S 49.4339 65.0988 53.4332
|
| 51 |
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S 49.5065 65.1985 53.5559
|
| 52 |
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S 49.5945 65.2559 53.5462
|
| 53 |
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S 49.5958 65.2693 53.5241
|
| 54 |
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S 49.5739 65.3517 53.5020
|
| 55 |
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S 49.5092 65.4832 53.4194
|
| 56 |
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S 49.4603 65.4732 53.2539
|
| 57 |
+
S 49.3301 65.4431 53.1561
|
| 58 |
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S 49.1676 65.3774 53.1048
|
| 59 |
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S 49.1107 65.3132 53.1567
|
| 60 |
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S 49.2905 65.2365 53.2067
|
| 61 |
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S 49.3186 65.1552 53.2870
|
| 62 |
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S 49.3430 65.1423 53.3468
|
| 63 |
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S 49.3824 65.1796 53.3791
|
| 64 |
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S 49.4308 65.2747 53.3863
|
| 65 |
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S 49.3481 65.3006 53.3047
|
| 66 |
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S 49.3383 65.1587 53.3016
|
| 67 |
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S 49.4496 65.1519 53.3595
|
| 68 |
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S 49.5316 65.1962 53.4273
|
| 69 |
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S 49.5220 65.1922 53.4807
|
| 70 |
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S 49.4669 65.1905 53.5830
|
| 71 |
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S 49.4515 65.2173 53.6286
|
| 72 |
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S 49.4816 65.2382 53.6588
|
| 73 |
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S 49.5623 65.2813 53.6699
|
| 74 |
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S 49.6558 65.2254 53.6362
|
| 75 |
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S 49.6912 65.1763 53.6837
|
| 76 |
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S 49.6294 65.1599 53.7967
|
| 77 |
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S 49.4753 65.2275 53.8100
|
| 78 |
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S 49.3726 65.3827 53.7611
|
| 79 |
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S 49.3725 65.5811 53.7550
|
| 80 |
+
S 49.4595 65.7545 53.7450
|
5j6m_ligand_13_582_dock/MCpath45.xyz
ADDED
|
@@ -0,0 +1,92 @@
|
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|
|
|
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|
|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
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|
| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 48.9410 63.1343 53.5679
|
| 14 |
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|
| 15 |
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S 49.2031 63.1422 53.6726
|
| 16 |
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|
| 17 |
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S 49.4678 63.1844 53.6725
|
| 18 |
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S 49.4750 63.2045 53.6373
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 49.5568 63.4444 53.5599
|
| 29 |
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S 49.5418 63.5576 53.5735
|
| 30 |
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S 49.4629 63.4796 53.6527
|
| 31 |
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|
| 32 |
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|
| 33 |
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S 49.3555 63.5283 53.5817
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 49.5454 63.7434 53.4266
|
| 37 |
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S 49.6272 63.7035 53.3961
|
| 38 |
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S 49.7345 63.6460 53.3814
|
| 39 |
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S 49.8126 63.5828 53.3694
|
| 40 |
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|
| 41 |
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|
| 42 |
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S 49.7190 63.6913 53.2248
|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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S 49.2539 64.5946 53.3046
|
| 49 |
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S 49.1208 64.8721 53.2993
|
| 50 |
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S 49.0044 65.0411 53.3310
|
| 51 |
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S 49.0262 65.1548 53.3436
|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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S 49.1036 65.1302 53.3593
|
| 56 |
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S 49.1548 65.0977 53.5419
|
| 57 |
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S 49.3566 65.0904 53.6731
|
| 58 |
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S 49.4734 65.0733 53.8071
|
| 59 |
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S 49.4345 65.1402 53.8943
|
| 60 |
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S 49.3863 65.3112 53.8610
|
| 61 |
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S 49.4125 65.4437 53.7734
|
| 62 |
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S 49.3521 65.5095 53.7839
|
| 63 |
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S 49.3239 65.4884 53.7464
|
| 64 |
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S 49.2953 65.4258 53.6109
|
| 65 |
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S 49.2927 65.3480 53.5083
|
| 66 |
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S 49.2220 65.2729 53.3023
|
| 67 |
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S 49.1989 65.3221 53.1755
|
| 68 |
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S 49.2703 65.3357 53.1133
|
| 69 |
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S 49.3949 65.3187 53.0963
|
| 70 |
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S 49.4350 65.3265 53.1623
|
| 71 |
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S 49.3792 65.3386 53.2284
|
| 72 |
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S 49.2644 65.3959 53.2986
|
| 73 |
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S 49.1535 65.4500 53.3388
|
| 74 |
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S 49.1022 65.4531 53.3221
|
| 75 |
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S 49.1333 65.5080 53.3598
|
| 76 |
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S 49.1254 65.6030 53.4208
|
| 77 |
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S 49.1518 65.6093 53.4776
|
| 78 |
+
S 49.1540 65.5567 53.5989
|
| 79 |
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S 49.1583 65.4858 53.6677
|
| 80 |
+
S 49.2250 65.4568 53.6719
|
| 81 |
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S 49.3900 65.4589 53.7187
|
| 82 |
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S 49.4892 65.4534 53.7468
|
| 83 |
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S 49.5568 65.3958 53.7304
|
| 84 |
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S 49.4930 65.3318 53.7053
|
| 85 |
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S 49.3937 65.2805 53.7020
|
| 86 |
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S 49.4975 65.3896 53.6645
|
| 87 |
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S 49.6754 65.4693 53.5377
|
| 88 |
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S 49.7785 65.5514 53.4121
|
| 89 |
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S 49.8030 65.6578 53.3719
|
| 90 |
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S 49.7560 65.7269 53.3471
|
| 91 |
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S 49.7123 65.7175 53.3227
|
| 92 |
+
S 49.6860 65.7744 53.2803
|
5j6m_ligand_13_582_dock/MCpath46.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
+
61
|
| 2 |
+
61
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 49.3655 62.8629 53.7037
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 49.1844 63.6245 53.4147
|
| 25 |
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S 49.2752 63.6237 53.3777
|
| 26 |
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S 49.4054 63.6534 53.3205
|
| 27 |
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S 49.5162 63.7902 53.3462
|
| 28 |
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S 49.5547 63.9005 53.2993
|
| 29 |
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S 49.5425 63.9008 53.1965
|
| 30 |
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S 49.5540 63.9138 53.1794
|
| 31 |
+
S 49.5684 63.9674 53.3351
|
| 32 |
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S 49.4635 63.9594 53.5110
|
| 33 |
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S 49.4643 64.0248 53.6414
|
| 34 |
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S 49.5653 64.0931 53.6810
|
| 35 |
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S 49.6224 64.1629 53.7181
|
| 36 |
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S 49.5991 64.2849 53.7657
|
| 37 |
+
S 49.5727 64.3955 53.7182
|
| 38 |
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S 49.4695 64.5393 53.6570
|
| 39 |
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S 49.3797 64.6546 53.6878
|
| 40 |
+
S 49.3410 64.8048 53.6606
|
| 41 |
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S 49.2843 64.7938 53.6024
|
| 42 |
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S 49.1903 64.6939 53.5667
|
| 43 |
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S 49.1135 64.7130 53.5372
|
| 44 |
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S 49.0163 64.7515 53.3864
|
| 45 |
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S 49.0948 64.7006 53.2539
|
| 46 |
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S 49.2150 64.6754 53.1784
|
| 47 |
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S 49.2670 64.5459 53.0822
|
| 48 |
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S 49.3068 64.3903 53.0285
|
| 49 |
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S 49.3455 64.2924 53.0938
|
| 50 |
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S 49.3508 64.3321 53.1621
|
| 51 |
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S 49.3347 64.4436 53.1973
|
| 52 |
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S 49.3680 64.5941 53.2616
|
| 53 |
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S 49.4201 64.7759 53.2375
|
| 54 |
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S 49.4733 64.9516 53.1691
|
| 55 |
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S 49.4536 65.0843 53.1370
|
| 56 |
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S 49.3882 65.2319 53.2584
|
| 57 |
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S 49.2125 65.3162 53.4243
|
| 58 |
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S 49.1130 65.3467 53.5318
|
| 59 |
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S 49.1522 65.4020 53.6426
|
| 60 |
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S 49.1908 65.5019 53.7078
|
| 61 |
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S 49.2740 65.6439 53.7531
|
| 62 |
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S 49.4999 65.6517 53.7640
|
| 63 |
+
S 49.6923 65.7619 53.8223
|
5j6m_ligand_13_582_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,48 @@
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|
| 1 |
+
46
|
| 2 |
+
46
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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S 48.7663 62.7408 53.4764
|
| 14 |
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S 48.8286 62.7051 53.5787
|
| 15 |
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S 48.9023 62.5946 53.6987
|
| 16 |
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S 48.9049 62.5338 53.7574
|
| 17 |
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S 48.8828 62.4792 53.8142
|
| 18 |
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S 48.7455 62.4782 53.8248
|
| 19 |
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S 48.6162 62.4680 53.8350
|
| 20 |
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S 48.4954 62.4725 53.7519
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| 21 |
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|
| 22 |
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S 48.4134 62.6109 53.6000
|
| 23 |
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S 48.4463 62.7325 53.5880
|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 48.5279 63.6525 53.3475
|
| 28 |
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S 48.5137 63.8468 53.2199
|
| 29 |
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S 48.5349 63.9365 53.1547
|
| 30 |
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S 48.5586 64.1388 53.2538
|
| 31 |
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S 48.5951 64.3827 53.3735
|
| 32 |
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S 48.6421 64.5863 53.4886
|
| 33 |
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S 48.7367 64.6566 53.5723
|
| 34 |
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S 48.7701 64.5701 53.6347
|
| 35 |
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S 48.7691 64.4153 53.5955
|
| 36 |
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S 48.7013 64.3583 53.4722
|
| 37 |
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|
| 38 |
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S 48.7202 64.2524 53.3584
|
| 39 |
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S 48.6041 64.2149 53.3257
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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S 48.4680 64.3056 53.6907
|
| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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S 48.6841 64.7590 53.6652
|
5j6m_ligand_13_582_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,126 @@
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|
| 1 |
+
124
|
| 2 |
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124
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 86 |
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| 87 |
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| 89 |
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| 91 |
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| 92 |
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| 93 |
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|
| 94 |
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| 95 |
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|
| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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5j6m_ligand_13_582_dock/MCpath49.xyz
ADDED
|
@@ -0,0 +1,50 @@
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|
| 1 |
+
48
|
| 2 |
+
48
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 49.6723 64.3948 53.4944
|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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S 49.3734 64.5766 53.4611
|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
+
S 48.9080 64.7601 53.3656
|
5j6m_ligand_13_582_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,93 @@
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|
| 1 |
+
91
|
| 2 |
+
91
|
| 3 |
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S 49.2293 62.7172 53.5014
|
| 4 |
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S 49.2074 62.6465 53.4391
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| 5 |
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S 49.1802 62.6570 53.3799
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| 6 |
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| 7 |
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S 49.2316 62.8451 53.4154
|
| 8 |
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S 49.2764 62.8626 53.4793
|
| 9 |
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S 49.2831 62.7918 53.5592
|
| 10 |
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S 49.2363 62.7563 53.5808
|
| 11 |
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S 49.2264 62.7266 53.6801
|
| 12 |
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S 49.2995 62.6931 53.6691
|
| 13 |
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S 49.3428 62.7408 53.6010
|
| 14 |
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S 49.3885 62.7380 53.5632
|
| 15 |
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S 49.4251 62.6867 53.5103
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| 16 |
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S 49.4538 62.6719 53.5350
|
| 17 |
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S 49.4880 62.6126 53.5904
|
| 18 |
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S 49.4892 62.5597 53.5482
|
| 19 |
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S 49.4952 62.5830 53.4678
|
| 20 |
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S 49.5531 62.6738 53.4628
|
| 21 |
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S 49.6988 62.7785 53.5384
|
| 22 |
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S 49.7313 62.7087 53.6066
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| 23 |
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| 24 |
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S 49.7856 62.6000 53.5798
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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S 49.6325 62.6127 53.7161
|
| 29 |
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S 49.5489 62.6248 53.6956
|
| 30 |
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S 49.5401 62.7385 53.6756
|
| 31 |
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S 49.5267 63.0191 53.5161
|
| 32 |
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S 49.4841 63.2739 53.3894
|
| 33 |
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S 49.4953 63.4491 53.3907
|
| 34 |
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S 49.4955 63.5856 53.3904
|
| 35 |
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|
| 36 |
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S 49.4102 63.9808 53.1931
|
| 37 |
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S 49.3149 64.0590 53.1514
|
| 38 |
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S 49.2281 64.2469 53.2454
|
| 39 |
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S 49.1853 64.5103 53.1376
|
| 40 |
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S 49.1531 64.7615 53.0127
|
| 41 |
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S 49.0518 64.7423 53.0657
|
| 42 |
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S 49.0419 64.6302 53.1473
|
| 43 |
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S 49.0716 64.5778 53.1589
|
| 44 |
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S 49.2111 64.5237 53.2084
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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S 49.4020 64.2923 53.2016
|
| 49 |
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S 49.3370 64.2207 53.2190
|
| 50 |
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|
| 51 |
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S 49.4355 64.1683 53.3498
|
| 52 |
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S 49.4716 64.2874 53.4685
|
| 53 |
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S 49.5222 64.3692 53.6053
|
| 54 |
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|
| 55 |
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|
| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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|
| 61 |
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S 49.4336 64.5344 54.0966
|
| 62 |
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|
| 63 |
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S 49.2563 64.2430 54.6810
|
| 64 |
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S 49.2731 64.2099 54.9349
|
| 65 |
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S 49.2387 64.2012 55.0661
|
| 66 |
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S 49.1845 64.1418 55.0947
|
| 67 |
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S 49.1516 64.0732 55.1026
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| 68 |
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S 49.0932 63.9612 55.0124
|
| 69 |
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S 49.0076 63.8656 54.9043
|
| 70 |
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S 48.9988 63.9180 54.9246
|
| 71 |
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|
| 72 |
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S 49.0937 63.9873 55.1685
|
| 73 |
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S 49.1441 64.0509 55.2517
|
| 74 |
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S 49.2394 64.0111 55.2443
|
| 75 |
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S 49.3326 64.0062 55.2001
|
| 76 |
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S 49.3442 64.0107 55.1188
|
| 77 |
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S 49.4034 64.0784 55.0469
|
| 78 |
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S 49.5140 64.1504 54.9773
|
| 79 |
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S 49.5751 64.1196 54.9460
|
| 80 |
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S 49.5524 64.0792 54.9008
|
| 81 |
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S 49.4539 64.2023 54.8569
|
| 82 |
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S 49.3285 64.2782 54.9255
|
| 83 |
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S 49.1992 64.3327 55.1808
|
| 84 |
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S 49.2618 64.3430 55.3697
|
| 85 |
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S 49.3897 64.3473 55.4883
|
| 86 |
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S 49.4864 64.3451 55.5192
|
| 87 |
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S 49.6145 64.3809 55.6001
|
| 88 |
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| 89 |
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S 49.4449 64.5334 55.6739
|
| 90 |
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|
| 91 |
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S 49.1957 64.6310 55.5280
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| 92 |
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S 49.1438 64.7198 55.6610
|
| 93 |
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|
5j6m_ligand_13_582_dock/MCpath50.xyz
ADDED
|
@@ -0,0 +1,78 @@
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|
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|
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|
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|
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|
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|
|
| 1 |
+
76
|
| 2 |
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76
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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| 67 |
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| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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S 49.7225 65.8562 53.4070
|
5j6m_ligand_13_582_dock/MCpath6.xyz
ADDED
|
@@ -0,0 +1,157 @@
|
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|
| 1 |
+
155
|
| 2 |
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155
|
| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 49.8973 63.7540 53.1474
|
| 29 |
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S 49.8438 63.7527 53.1493
|
| 30 |
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| 31 |
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|
| 32 |
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S 49.5737 64.0819 53.1797
|
| 33 |
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|
| 34 |
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S 49.5425 64.3099 53.2646
|
| 35 |
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|
| 36 |
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S 49.3166 64.5785 53.4155
|
| 37 |
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S 49.3577 64.6976 53.4603
|
| 38 |
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S 49.3495 64.8182 53.5604
|
| 39 |
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S 49.3682 64.7951 53.5168
|
| 40 |
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S 49.4318 64.6830 53.4848
|
| 41 |
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S 49.5218 64.6891 53.5097
|
| 42 |
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S 49.6109 64.7142 53.5267
|
| 43 |
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S 49.5575 64.8741 53.5833
|
| 44 |
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S 49.4904 64.9521 53.6368
|
| 45 |
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|
| 46 |
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S 49.5628 65.0526 53.4774
|
| 47 |
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5j6m_ligand_13_582_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,54 @@
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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5j6m_ligand_13_582_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,83 @@
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| 1 |
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81
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| 19 |
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| 20 |
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| 22 |
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| 28 |
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| 77 |
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