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- .gitattributes +51 -0
- 5eqy_ligand_70_209_dock2/MCpath1.xyz +130 -0
- 5eqy_ligand_70_209_dock2/MCpath10.xyz +127 -0
- 5eqy_ligand_70_209_dock2/MCpath11.xyz +85 -0
- 5eqy_ligand_70_209_dock2/MCpath12.xyz +181 -0
- 5eqy_ligand_70_209_dock2/MCpath13.xyz +107 -0
- 5eqy_ligand_70_209_dock2/MCpath14.xyz +164 -0
- 5eqy_ligand_70_209_dock2/MCpath15.xyz +113 -0
- 5eqy_ligand_70_209_dock2/MCpath16.xyz +198 -0
- 5eqy_ligand_70_209_dock2/MCpath17.xyz +241 -0
- 5eqy_ligand_70_209_dock2/MCpath18.xyz +135 -0
- 5eqy_ligand_70_209_dock2/MCpath19.xyz +179 -0
- 5eqy_ligand_70_209_dock2/MCpath2.xyz +127 -0
- 5eqy_ligand_70_209_dock2/MCpath20.xyz +138 -0
- 5eqy_ligand_70_209_dock2/MCpath21.xyz +157 -0
- 5eqy_ligand_70_209_dock2/MCpath22.xyz +153 -0
- 5eqy_ligand_70_209_dock2/MCpath23.xyz +130 -0
- 5eqy_ligand_70_209_dock2/MCpath24.xyz +126 -0
- 5eqy_ligand_70_209_dock2/MCpath25.xyz +123 -0
- 5eqy_ligand_70_209_dock2/MCpath26.xyz +99 -0
- 5eqy_ligand_70_209_dock2/MCpath27.xyz +579 -0
- 5eqy_ligand_70_209_dock2/MCpath28.xyz +167 -0
- 5eqy_ligand_70_209_dock2/MCpath29.xyz +111 -0
- 5eqy_ligand_70_209_dock2/MCpath3.xyz +134 -0
- 5eqy_ligand_70_209_dock2/MCpath30.xyz +130 -0
- 5eqy_ligand_70_209_dock2/MCpath31.xyz +138 -0
- 5eqy_ligand_70_209_dock2/MCpath32.xyz +174 -0
- 5eqy_ligand_70_209_dock2/MCpath33.xyz +62 -0
- 5eqy_ligand_70_209_dock2/MCpath34.xyz +123 -0
- 5eqy_ligand_70_209_dock2/MCpath35.xyz +128 -0
- 5eqy_ligand_70_209_dock2/MCpath36.xyz +272 -0
- 5eqy_ligand_70_209_dock2/MCpath37.xyz +94 -0
- 5eqy_ligand_70_209_dock2/MCpath38.xyz +127 -0
- 5eqy_ligand_70_209_dock2/MCpath39.xyz +95 -0
- 5eqy_ligand_70_209_dock2/MCpath4.xyz +124 -0
- 5eqy_ligand_70_209_dock2/MCpath40.xyz +99 -0
- 5eqy_ligand_70_209_dock2/MCpath41.xyz +155 -0
- 5eqy_ligand_70_209_dock2/MCpath42.xyz +142 -0
- 5eqy_ligand_70_209_dock2/MCpath43.xyz +144 -0
- 5eqy_ligand_70_209_dock2/MCpath44.xyz +108 -0
- 5eqy_ligand_70_209_dock2/MCpath45.xyz +145 -0
- 5eqy_ligand_70_209_dock2/MCpath46.xyz +133 -0
- 5eqy_ligand_70_209_dock2/MCpath47.xyz +135 -0
- 5eqy_ligand_70_209_dock2/MCpath48.xyz +125 -0
- 5eqy_ligand_70_209_dock2/MCpath49.xyz +123 -0
- 5eqy_ligand_70_209_dock2/MCpath5.xyz +185 -0
- 5eqy_ligand_70_209_dock2/MCpath50.xyz +105 -0
- 5eqy_ligand_70_209_dock2/MCpath6.xyz +142 -0
- 5eqy_ligand_70_209_dock2/MCpath7.xyz +151 -0
- 5eqy_ligand_70_209_dock2/MCpath8.xyz +168 -0
.gitattributes
CHANGED
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| 4469 |
3utu_ligand_64_195_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4469 |
3utu_ligand_64_195_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4470 |
3utu_ligand_64_195_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4471 |
3utu_ligand_64_195_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4472 |
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5eqy_ligand_70_209_dock2/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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| 4473 |
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5eqy_ligand_70_209_dock2/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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| 4510 |
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5eqy_ligand_70_209_dock2/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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| 4511 |
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5eqy_ligand_70_209_dock2/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 4512 |
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5eqy_ligand_70_209_dock2/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 4513 |
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5eqy_ligand_70_209_dock2/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 4514 |
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5eqy_ligand_70_209_dock2/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 4515 |
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5eqy_ligand_70_209_dock2/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 4516 |
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5eqy_ligand_70_209_dock2/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 4517 |
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5eqy_ligand_70_209_dock2/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 4518 |
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5eqy_ligand_70_209_dock2/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 4519 |
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5eqy_ligand_70_209_dock2/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4520 |
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5eqy_ligand_70_209_dock2/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4521 |
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5eqy_ligand_70_209_dock2/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/system.pdb filter=lfs diff=lfs merge=lfs -text
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5eqy_ligand_70_209_dock2/MCpath1.xyz
ADDED
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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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| 101 |
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| 108 |
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| 114 |
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| 115 |
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| 129 |
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| 130 |
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5eqy_ligand_70_209_dock2/MCpath10.xyz
ADDED
|
@@ -0,0 +1,127 @@
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| 1 |
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125
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5eqy_ligand_70_209_dock2/MCpath11.xyz
ADDED
|
@@ -0,0 +1,85 @@
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| 1 |
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83
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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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5eqy_ligand_70_209_dock2/MCpath12.xyz
ADDED
|
@@ -0,0 +1,181 @@
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| 1 |
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179
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| 2 |
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179
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| 3 |
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| 4 |
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| 5 |
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| 19 |
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| 28 |
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| 29 |
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| 33 |
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| 34 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 63 |
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| 64 |
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| 76 |
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| 111 |
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| 112 |
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5eqy_ligand_70_209_dock2/MCpath13.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
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105
|
| 2 |
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105
|
| 3 |
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|
| 4 |
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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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5eqy_ligand_70_209_dock2/MCpath14.xyz
ADDED
|
@@ -0,0 +1,164 @@
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162
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5eqy_ligand_70_209_dock2/MCpath15.xyz
ADDED
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|
| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
+
S 53.1875 92.6950 67.4103
|
| 4 |
+
S 53.2295 92.5698 67.3522
|
| 5 |
+
S 53.2339 92.5059 67.3156
|
| 6 |
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S 53.2225 92.5014 67.2496
|
| 7 |
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S 53.2004 92.5332 67.2010
|
| 8 |
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S 53.2614 92.5525 67.2318
|
| 9 |
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S 53.3533 92.5875 67.3282
|
| 10 |
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S 53.4589 92.6535 67.4146
|
| 11 |
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S 53.4832 92.6472 67.5522
|
| 12 |
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S 53.4409 92.5838 67.6369
|
| 13 |
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S 53.4065 92.4972 67.7180
|
| 14 |
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S 53.3870 92.3823 67.6915
|
| 15 |
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S 53.4008 92.2317 67.6342
|
| 16 |
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S 53.4614 92.1769 67.5206
|
| 17 |
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S 53.5854 92.1945 67.3847
|
| 18 |
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S 53.7295 92.1737 67.2430
|
| 19 |
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S 53.8380 92.2254 67.1628
|
| 20 |
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S 53.9623 92.3734 67.1985
|
| 21 |
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S 53.9862 92.6001 67.3017
|
| 22 |
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S 53.8254 92.8003 67.3009
|
| 23 |
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S 53.6304 93.0362 67.3355
|
| 24 |
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S 53.5649 93.2665 67.3446
|
| 25 |
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S 53.5770 93.3603 67.3273
|
| 26 |
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S 53.6098 93.4007 67.2154
|
| 27 |
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S 53.5874 93.6035 67.1333
|
| 28 |
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S 53.5442 93.9243 67.0238
|
| 29 |
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S 53.4388 94.1330 66.8719
|
| 30 |
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S 53.3489 94.2376 66.7345
|
| 31 |
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S 53.2847 94.2757 66.6499
|
| 32 |
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S 53.2311 94.2609 66.5908
|
| 33 |
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S 53.2429 94.2967 66.4615
|
| 34 |
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S 53.1871 94.2794 66.4119
|
| 35 |
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S 53.0904 94.2205 66.3745
|
| 36 |
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S 53.0244 94.2916 66.3525
|
| 37 |
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S 52.9780 94.3075 66.3469
|
| 38 |
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S 52.8579 94.2777 66.2846
|
| 39 |
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S 52.7513 94.2540 66.3056
|
| 40 |
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S 52.6639 94.2863 66.3010
|
| 41 |
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S 52.5894 94.3364 66.2595
|
| 42 |
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S 52.4769 94.2748 66.1852
|
| 43 |
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S 52.2658 94.1805 66.1945
|
| 44 |
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S 52.0815 94.1443 66.1924
|
| 45 |
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S 51.8537 94.1518 66.1933
|
| 46 |
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S 51.6685 94.1318 66.1310
|
| 47 |
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S 51.5356 94.1456 66.1096
|
| 48 |
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S 51.2441 94.2256 66.1876
|
| 49 |
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S 50.9489 94.2171 66.1458
|
| 50 |
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S 50.8097 94.2026 66.0284
|
| 51 |
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S 50.8026 94.3175 66.0367
|
| 52 |
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S 50.8663 94.4609 65.9632
|
| 53 |
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S 50.9351 94.6061 65.7854
|
| 54 |
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S 51.0487 94.6906 65.6451
|
| 55 |
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S 51.1922 94.7490 65.4616
|
| 56 |
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S 51.3346 94.9235 65.2732
|
| 57 |
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S 51.5247 95.1519 65.0936
|
| 58 |
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S 51.6221 95.3153 64.9426
|
| 59 |
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S 51.6656 95.4204 64.7987
|
| 60 |
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S 51.6884 95.5089 64.6261
|
| 61 |
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S 51.7541 95.6191 64.5025
|
| 62 |
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S 51.8695 95.7777 64.3973
|
| 63 |
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S 51.9003 95.9191 64.3623
|
| 64 |
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S 51.8754 96.0925 64.3697
|
| 65 |
+
S 51.8304 96.2629 64.2118
|
| 66 |
+
S 51.8191 96.4684 64.0581
|
| 67 |
+
S 51.7938 96.7469 63.9746
|
| 68 |
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S 51.8258 97.0033 63.9193
|
| 69 |
+
S 51.9510 97.1422 63.8981
|
| 70 |
+
S 52.0601 97.1390 63.8344
|
| 71 |
+
S 52.1600 97.1561 63.8085
|
| 72 |
+
S 52.2074 97.1906 63.7968
|
| 73 |
+
S 52.3137 97.1522 63.8063
|
| 74 |
+
S 52.4193 97.0271 63.8780
|
| 75 |
+
S 52.4909 96.9167 63.9497
|
| 76 |
+
S 52.4976 96.8327 63.9159
|
| 77 |
+
S 52.4182 96.8027 63.8298
|
| 78 |
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S 52.3735 96.8951 63.7450
|
| 79 |
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S 52.4053 97.0357 63.6923
|
| 80 |
+
S 52.4422 97.2284 63.6452
|
| 81 |
+
S 52.4772 97.3704 63.5077
|
| 82 |
+
S 52.4621 97.4080 63.3322
|
| 83 |
+
S 52.4482 97.4659 63.1116
|
| 84 |
+
S 52.4510 97.5687 62.9766
|
| 85 |
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S 52.4850 97.6231 62.8290
|
| 86 |
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S 52.4836 97.6358 62.6810
|
| 87 |
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S 52.4612 97.5963 62.6010
|
| 88 |
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S 52.4921 97.5433 62.5143
|
| 89 |
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S 52.5788 97.4877 62.4126
|
| 90 |
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S 52.6496 97.6215 62.3582
|
| 91 |
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S 52.7102 97.7685 62.3386
|
| 92 |
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S 52.7698 98.0175 62.3522
|
| 93 |
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S 52.7627 98.2012 62.2957
|
| 94 |
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S 52.6762 98.3789 62.1968
|
| 95 |
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S 52.6132 98.5394 62.1996
|
| 96 |
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S 52.5491 98.7011 62.1465
|
| 97 |
+
S 52.4235 98.8715 62.1003
|
| 98 |
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S 52.3003 99.0479 62.0802
|
| 99 |
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S 52.2732 99.2356 62.0323
|
| 100 |
+
S 52.1885 99.3134 61.9718
|
| 101 |
+
S 52.0826 99.2876 61.8916
|
| 102 |
+
S 52.0174 99.3196 61.8321
|
| 103 |
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S 51.9634 99.4296 61.7733
|
| 104 |
+
S 52.0352 99.6666 61.7520
|
| 105 |
+
S 52.1378 99.8562 61.6918
|
| 106 |
+
S 52.1935 99.9820 61.5866
|
| 107 |
+
S 52.2355 100.0730 61.4197
|
| 108 |
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S 52.2351 100.1842 61.2642
|
| 109 |
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S 52.1957 100.3083 61.1822
|
| 110 |
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S 52.1703 100.4175 61.1055
|
| 111 |
+
S 52.1791 100.5348 60.9986
|
| 112 |
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S 52.2360 100.5932 60.9147
|
| 113 |
+
S 52.2734 100.6622 60.9314
|
5eqy_ligand_70_209_dock2/MCpath16.xyz
ADDED
|
@@ -0,0 +1,198 @@
|
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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 |
+
196
|
| 2 |
+
196
|
| 3 |
+
S 53.1891 92.6713 67.2762
|
| 4 |
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S 53.1916 92.6337 67.2064
|
| 5 |
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|
| 6 |
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S 53.2982 92.4726 67.2648
|
| 7 |
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S 53.2977 92.3709 67.3963
|
| 8 |
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S 53.2951 92.2809 67.5046
|
| 9 |
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S 53.3321 92.2379 67.5563
|
| 10 |
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S 53.3513 92.2892 67.6189
|
| 11 |
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S 53.3760 92.3690 67.6235
|
| 12 |
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S 53.3714 92.4672 67.5901
|
| 13 |
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S 53.3862 92.5584 67.5022
|
| 14 |
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S 53.3695 92.5869 67.4109
|
| 15 |
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S 53.4038 92.5741 67.3655
|
| 16 |
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S 53.4231 92.6460 67.2689
|
| 17 |
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S 53.4290 92.7255 67.1995
|
| 18 |
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S 53.4175 92.8569 67.1500
|
| 19 |
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S 53.4120 93.0729 67.1580
|
| 20 |
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S 53.4075 93.3256 67.1218
|
| 21 |
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S 53.3956 93.4954 67.0133
|
| 22 |
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S 53.3422 93.5253 66.8850
|
| 23 |
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S 53.2922 93.5641 66.7062
|
| 24 |
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S 53.2600 93.6100 66.5638
|
| 25 |
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S 53.2851 93.7092 66.4303
|
| 26 |
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S 53.3663 93.8167 66.3276
|
| 27 |
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S 53.4345 93.9028 66.1769
|
| 28 |
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S 53.5042 93.9665 66.2407
|
| 29 |
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S 53.5408 93.9687 66.3096
|
| 30 |
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S 53.5092 94.0316 66.3844
|
| 31 |
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S 53.4492 94.0815 66.4462
|
| 32 |
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S 53.4071 94.1363 66.4067
|
| 33 |
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S 53.3390 94.2352 66.4088
|
| 34 |
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S 53.1961 94.3010 66.4542
|
| 35 |
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S 53.2116 94.4016 66.3939
|
| 36 |
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S 53.2987 94.4520 66.2974
|
| 37 |
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S 53.3030 94.4927 66.2569
|
| 38 |
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S 53.2701 94.5271 66.2572
|
| 39 |
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S 53.2876 94.5841 66.2689
|
| 40 |
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S 53.3340 94.5854 66.3019
|
| 41 |
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S 53.3819 94.6007 66.3350
|
| 42 |
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S 53.4551 94.6059 66.2532
|
| 43 |
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S 53.5233 94.5245 66.2090
|
| 44 |
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S 53.6212 94.5061 66.1614
|
| 45 |
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S 53.5817 94.5109 66.1847
|
| 46 |
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S 53.5661 94.5650 66.2713
|
| 47 |
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S 53.5433 94.5012 66.3294
|
| 48 |
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S 53.6077 94.4271 66.3249
|
| 49 |
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S 53.6400 94.4371 66.3168
|
| 50 |
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S 53.6690 94.4364 66.3063
|
| 51 |
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S 53.6557 94.4547 66.3018
|
| 52 |
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S 53.6177 94.5185 66.3336
|
| 53 |
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S 53.5662 94.6233 66.3881
|
| 54 |
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S 53.4878 94.5372 66.4185
|
| 55 |
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S 53.4300 94.4670 66.3418
|
| 56 |
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S 53.3943 94.3662 66.1549
|
| 57 |
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S 53.4404 94.3293 66.0304
|
| 58 |
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S 53.4979 94.4544 66.0476
|
| 59 |
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S 53.6289 94.5527 66.0300
|
| 60 |
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S 53.7373 94.7463 66.0209
|
| 61 |
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S 53.7806 94.9460 65.9261
|
| 62 |
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S 53.8636 95.1191 65.7402
|
| 63 |
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S 53.9233 95.3506 65.4588
|
| 64 |
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S 53.9249 95.5439 65.1956
|
| 65 |
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S 53.8203 95.6392 64.9489
|
| 66 |
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S 53.6312 95.7902 64.7436
|
| 67 |
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S 53.4994 95.7504 64.5603
|
| 68 |
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S 53.3546 95.6580 64.3017
|
| 69 |
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S 53.2239 95.6669 64.0657
|
| 70 |
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S 53.2337 95.8091 63.8921
|
| 71 |
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S 53.2849 95.9603 63.8546
|
| 72 |
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S 53.2708 95.9294 63.8728
|
| 73 |
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S 53.1583 95.8674 63.9006
|
| 74 |
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S 52.9963 95.9051 63.8933
|
| 75 |
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S 52.8198 95.9119 63.8413
|
| 76 |
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S 52.6792 95.8932 63.7858
|
| 77 |
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S 52.5961 96.0097 63.6956
|
| 78 |
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S 52.5369 96.1168 63.5748
|
| 79 |
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S 52.4317 96.1562 63.4007
|
| 80 |
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S 52.2888 96.1851 63.2387
|
| 81 |
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S 52.1171 96.2393 63.2315
|
| 82 |
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S 52.1175 96.3433 63.2647
|
| 83 |
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S 52.2131 96.5043 63.2767
|
| 84 |
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S 52.2324 96.7254 63.2852
|
| 85 |
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S 52.1905 96.9556 63.2667
|
| 86 |
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S 52.1585 97.2341 63.1584
|
| 87 |
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S 52.0898 97.4727 63.0881
|
| 88 |
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S 52.0995 97.6544 63.1653
|
| 89 |
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S 52.2127 97.8247 63.1812
|
| 90 |
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S 52.3173 97.9827 63.0901
|
| 91 |
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S 52.3779 98.1756 62.9684
|
| 92 |
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S 52.3956 98.3418 62.9434
|
| 93 |
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S 52.3616 98.3653 63.0135
|
| 94 |
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S 52.3458 98.3762 63.1651
|
| 95 |
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S 52.4470 98.4908 63.3806
|
| 96 |
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S 52.5114 98.5192 63.4816
|
| 97 |
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S 52.4693 98.4561 63.5458
|
| 98 |
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S 52.3859 98.3943 63.6403
|
| 99 |
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5eqy_ligand_70_209_dock2/MCpath17.xyz
ADDED
|
@@ -0,0 +1,241 @@
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| 1 |
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239
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| 240 |
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| 241 |
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|
5eqy_ligand_70_209_dock2/MCpath18.xyz
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
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133
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133
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| 134 |
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|
| 135 |
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|
5eqy_ligand_70_209_dock2/MCpath19.xyz
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
+
177
|
| 2 |
+
177
|
| 3 |
+
S 52.9656 92.8045 67.5564
|
| 4 |
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S 52.9010 92.7722 67.5617
|
| 5 |
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S 52.9029 92.7379 67.5959
|
| 6 |
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S 52.9609 92.7293 67.6589
|
| 7 |
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S 52.9976 92.7996 67.7205
|
| 8 |
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S 53.0046 92.9011 67.7221
|
| 9 |
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S 52.9603 92.9677 67.6529
|
| 10 |
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S 52.8956 93.0336 67.5273
|
| 11 |
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S 52.8674 93.1532 67.4160
|
| 12 |
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S 52.7997 93.2307 67.2775
|
| 13 |
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S 52.7199 93.2709 67.1738
|
| 14 |
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S 52.7054 93.4417 67.1572
|
| 15 |
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S 52.7242 93.5036 67.1985
|
| 16 |
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S 52.8778 93.4260 67.2017
|
| 17 |
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S 53.0265 93.3257 67.1936
|
| 18 |
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S 53.0602 93.1906 67.1215
|
| 19 |
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S 53.1299 93.0369 67.1162
|
| 20 |
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S 53.1944 92.9685 67.2357
|
| 21 |
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S 53.2778 92.9365 67.4223
|
| 22 |
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S 53.3683 92.9066 67.5108
|
| 23 |
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S 53.4641 92.9558 67.5662
|
| 24 |
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S 53.5741 93.0644 67.5664
|
| 25 |
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S 53.6957 93.1105 67.6376
|
| 26 |
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S 53.7771 93.1787 67.6089
|
| 27 |
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S 53.7907 93.1192 67.5504
|
| 28 |
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S 53.7865 93.1163 67.5488
|
| 29 |
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S 53.7936 93.1753 67.5711
|
| 30 |
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S 53.7290 93.1608 67.5283
|
| 31 |
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S 53.6876 93.1753 67.4743
|
| 32 |
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S 53.7512 93.2262 67.3225
|
| 33 |
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S 53.8026 93.2882 67.1506
|
| 34 |
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S 53.7426 93.4844 67.1228
|
| 35 |
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S 53.5843 93.6006 67.1652
|
| 36 |
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S 53.4907 93.6618 67.1743
|
| 37 |
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S 53.3948 93.7548 67.2490
|
| 38 |
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S 53.3753 93.8368 67.3088
|
| 39 |
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S 53.3410 93.8962 67.2292
|
| 40 |
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S 53.3787 93.9730 67.1667
|
| 41 |
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S 53.5615 94.0798 67.1241
|
| 42 |
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S 53.5841 94.0972 67.0599
|
| 43 |
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S 53.4942 94.2303 67.0313
|
| 44 |
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S 53.4071 94.4245 67.0151
|
| 45 |
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S 53.3785 94.6024 67.0366
|
| 46 |
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S 53.3668 94.7677 67.0665
|
| 47 |
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S 53.3013 94.7841 66.9921
|
| 48 |
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S 53.1568 94.6755 66.8558
|
| 49 |
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S 53.0519 94.6214 66.5705
|
| 50 |
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S 52.9716 94.6624 66.3148
|
| 51 |
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S 52.7904 94.7622 66.1805
|
| 52 |
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S 52.7087 94.8570 66.1245
|
| 53 |
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S 52.5897 94.9791 66.0746
|
| 54 |
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S 52.4182 94.9890 65.9735
|
| 55 |
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S 52.3455 94.9744 65.8535
|
| 56 |
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S 52.3311 94.7723 65.7220
|
| 57 |
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S 52.3334 94.5711 65.5762
|
| 58 |
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S 52.3247 94.4486 65.5110
|
| 59 |
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S 52.2201 94.3815 65.5152
|
| 60 |
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S 52.2025 94.3593 65.5244
|
| 61 |
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S 52.2815 94.2948 65.4952
|
| 62 |
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S 52.3396 94.2956 65.4485
|
| 63 |
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S 52.3345 94.3168 65.4452
|
| 64 |
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S 52.3254 94.2896 65.4338
|
| 65 |
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S 52.2859 94.3275 65.4285
|
| 66 |
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S 52.2767 94.3686 65.4200
|
| 67 |
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S 52.3878 94.4394 65.3314
|
| 68 |
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S 52.4636 94.5359 65.1599
|
| 69 |
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S 52.5338 94.5566 64.9582
|
| 70 |
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S 52.6168 94.4629 64.7371
|
| 71 |
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S 52.6599 94.4446 64.5696
|
| 72 |
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S 52.6355 94.5428 64.4590
|
| 73 |
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S 52.6231 94.6878 64.3163
|
| 74 |
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S 52.6534 94.8707 64.1219
|
| 75 |
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S 52.6072 95.0491 63.9504
|
| 76 |
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S 52.5318 95.1838 63.8334
|
| 77 |
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S 52.4635 95.2703 63.8159
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| 78 |
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S 52.4018 95.3193 63.8336
|
| 79 |
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S 52.3267 95.3096 63.8510
|
| 80 |
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S 52.3215 95.3439 63.8064
|
| 81 |
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S 52.4862 95.3786 63.6500
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| 82 |
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S 52.5585 95.4290 63.5334
|
| 83 |
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S 52.5620 95.4924 63.4824
|
| 84 |
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S 52.5843 95.5677 63.3837
|
| 85 |
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S 52.5899 95.7131 63.2063
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| 86 |
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S 52.5854 95.9010 63.0995
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| 87 |
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S 52.5402 96.0420 63.0524
|
| 88 |
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S 52.5091 96.1011 63.0776
|
| 89 |
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S 52.4256 96.2021 63.1143
|
| 90 |
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S 52.3313 96.2643 63.1093
|
| 91 |
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S 52.3666 96.3142 63.1583
|
| 92 |
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S 52.4232 96.3093 63.1470
|
| 93 |
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S 52.4586 96.3902 63.1118
|
| 94 |
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S 52.4901 96.4509 63.1988
|
| 95 |
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S 52.6019 96.4997 63.2988
|
| 96 |
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S 52.6356 96.5065 63.3850
|
| 97 |
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S 52.6396 96.4489 63.4342
|
| 98 |
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S 52.6099 96.3818 63.4625
|
| 99 |
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S 52.5465 96.4219 63.4370
|
| 100 |
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S 52.4425 96.4997 63.3723
|
| 101 |
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S 52.3641 96.6611 63.3540
|
| 102 |
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S 52.3409 96.8517 63.3924
|
| 103 |
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S 52.2705 97.0476 63.3997
|
| 104 |
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S 52.1439 97.2036 63.4746
|
| 105 |
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S 52.0749 97.3098 63.5622
|
| 106 |
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S 52.1479 97.4334 63.6669
|
| 107 |
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S 52.1586 97.5599 63.7677
|
| 108 |
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S 52.1306 97.6549 63.8521
|
| 109 |
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S 52.1695 97.7089 63.8308
|
| 110 |
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S 52.1812 97.7348 63.6968
|
| 111 |
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S 52.1295 97.7314 63.5775
|
| 112 |
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S 52.1000 97.7720 63.4636
|
| 113 |
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S 51.9956 97.8421 63.4614
|
| 114 |
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S 51.8245 97.9183 63.4486
|
| 115 |
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S 51.6084 98.0077 63.2987
|
| 116 |
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S 51.4553 98.1489 63.1436
|
| 117 |
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S 51.3713 98.2877 62.9760
|
| 118 |
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S 51.2557 98.4971 62.8381
|
| 119 |
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S 51.2055 98.7456 62.7021
|
| 120 |
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S 51.3299 98.8014 62.5129
|
| 121 |
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S 51.5220 98.9001 62.2936
|
| 122 |
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S 51.6719 99.2262 62.1086
|
| 123 |
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S 51.6515 99.5841 61.9159
|
| 124 |
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S 51.5610 99.8247 61.7472
|
| 125 |
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S 51.5250 100.0574 61.6602
|
| 126 |
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S 51.5641 100.2532 61.6315
|
| 127 |
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S 51.6187 100.4052 61.6025
|
| 128 |
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S 51.6505 100.5463 61.5456
|
| 129 |
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S 51.6394 100.4816 61.5230
|
| 130 |
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S 51.5565 100.3638 61.5972
|
| 131 |
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S 51.3711 100.2407 61.7192
|
| 132 |
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S 51.2126 100.1342 61.8153
|
| 133 |
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S 51.2317 100.0504 61.7977
|
| 134 |
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S 51.3123 100.0197 61.7807
|
| 135 |
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S 51.3634 100.0065 61.8418
|
| 136 |
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S 51.4290 100.0082 61.9717
|
| 137 |
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S 51.4665 100.0081 62.1270
|
| 138 |
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S 51.4299 100.0009 62.2988
|
| 139 |
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S 51.3857 100.0032 62.5768
|
| 140 |
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S 51.2717 99.9450 62.8128
|
| 141 |
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S 51.1859 99.8971 62.9970
|
| 142 |
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S 51.1665 99.8989 63.1934
|
| 143 |
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S 51.1654 99.7946 63.2857
|
| 144 |
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S 51.2842 99.7344 63.2972
|
| 145 |
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S 51.5032 99.7791 63.3464
|
| 146 |
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S 51.6742 99.8182 63.3560
|
| 147 |
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S 51.7713 99.7924 63.2899
|
| 148 |
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S 51.8587 99.8138 63.2451
|
| 149 |
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S 51.8931 99.8380 63.2742
|
| 150 |
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S 51.8349 99.8099 63.3628
|
| 151 |
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S 51.7740 99.7983 63.4597
|
| 152 |
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S 51.7709 99.8979 63.4701
|
| 153 |
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S 51.7401 100.0425 63.4359
|
| 154 |
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S 51.6529 100.2846 63.3750
|
| 155 |
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S 51.5418 100.5887 63.3640
|
| 156 |
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S 51.5312 100.8086 63.3446
|
| 157 |
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S 51.5299 100.9239 63.2535
|
| 158 |
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S 51.4376 100.9605 63.0870
|
| 159 |
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S 51.3899 101.0562 63.0501
|
| 160 |
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S 51.3450 101.1642 63.0683
|
| 161 |
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S 51.3524 101.3445 63.0683
|
| 162 |
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S 51.3970 101.5144 63.0660
|
| 163 |
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S 51.4000 101.7281 63.0955
|
| 164 |
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S 51.4107 101.8442 63.0936
|
| 165 |
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S 51.3904 101.8158 63.0877
|
| 166 |
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S 51.4530 101.7776 63.0974
|
| 167 |
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S 51.5614 101.7424 63.1151
|
| 168 |
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S 51.6087 101.6883 63.0637
|
| 169 |
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S 51.5398 101.6141 63.1317
|
| 170 |
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S 51.4383 101.4943 63.2066
|
| 171 |
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S 51.5204 101.4576 63.2996
|
| 172 |
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S 51.5949 101.4736 63.4491
|
| 173 |
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S 51.6807 101.5069 63.5709
|
| 174 |
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S 51.7316 101.5884 63.6010
|
| 175 |
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S 51.6963 101.7364 63.5638
|
| 176 |
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|
| 177 |
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|
| 178 |
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S 51.5783 102.5414 63.5305
|
| 179 |
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S 51.5464 102.6907 63.5546
|
5eqy_ligand_70_209_dock2/MCpath2.xyz
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
+
125
|
| 2 |
+
125
|
| 3 |
+
S 52.7793 92.6004 67.4814
|
| 4 |
+
S 52.8132 92.6336 67.5224
|
| 5 |
+
S 52.8080 92.6146 67.5634
|
| 6 |
+
S 52.8037 92.5233 67.6397
|
| 7 |
+
S 52.8222 92.3875 67.7045
|
| 8 |
+
S 52.8646 92.3330 67.7893
|
| 9 |
+
S 52.9138 92.3270 67.8507
|
| 10 |
+
S 52.8926 92.3501 67.8586
|
| 11 |
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S 52.8800 92.4110 67.8161
|
| 12 |
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S 52.8402 92.3918 67.7673
|
| 13 |
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S 52.7783 92.3750 67.7547
|
| 14 |
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S 52.7853 92.4116 67.8045
|
| 15 |
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S 52.7717 92.4624 67.8030
|
| 16 |
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S 52.6299 92.5307 67.8022
|
| 17 |
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S 52.4823 92.5065 67.7656
|
| 18 |
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S 52.3927 92.4403 67.6283
|
| 19 |
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S 52.3161 92.4116 67.5008
|
| 20 |
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S 52.3044 92.3936 67.4516
|
| 21 |
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S 52.3103 92.4557 67.4818
|
| 22 |
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S 52.3194 92.6130 67.4608
|
| 23 |
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S 52.2873 92.7153 67.4296
|
| 24 |
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S 52.2707 92.8595 67.4052
|
| 25 |
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S 52.3634 93.1068 67.4150
|
| 26 |
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S 52.3781 93.2922 67.4578
|
| 27 |
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S 52.3812 93.3539 67.4116
|
| 28 |
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S 52.3583 93.3677 67.2200
|
| 29 |
+
S 52.3662 93.4820 67.0889
|
| 30 |
+
S 52.3433 93.6598 67.0630
|
| 31 |
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S 52.2884 93.8216 67.0336
|
| 32 |
+
S 52.2065 93.9801 66.9367
|
| 33 |
+
S 52.1174 94.1088 66.8028
|
| 34 |
+
S 52.1334 94.1635 66.7705
|
| 35 |
+
S 52.1780 94.0932 66.7508
|
| 36 |
+
S 52.1956 93.8887 66.6616
|
| 37 |
+
S 52.2159 93.7286 66.5648
|
| 38 |
+
S 52.2291 93.7321 66.4950
|
| 39 |
+
S 52.2293 93.8626 66.4630
|
| 40 |
+
S 52.2204 94.0071 66.4844
|
| 41 |
+
S 52.1952 94.0476 66.5089
|
| 42 |
+
S 52.1453 94.1548 66.4788
|
| 43 |
+
S 52.2002 94.2872 66.4767
|
| 44 |
+
S 52.3619 94.3959 66.3793
|
| 45 |
+
S 52.5964 94.5740 66.1767
|
| 46 |
+
S 52.6803 94.7679 66.0137
|
| 47 |
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S 52.5821 94.9331 65.9795
|
| 48 |
+
S 52.5176 94.9505 65.9009
|
| 49 |
+
S 52.4468 94.8106 65.7059
|
| 50 |
+
S 52.3531 94.7869 65.5006
|
| 51 |
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S 52.2884 94.9258 65.4532
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| 52 |
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S 52.3429 95.0822 65.4689
|
| 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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| 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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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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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S 52.2778 96.9912 62.3352
|
| 94 |
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|
| 95 |
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S 52.2766 97.3626 62.1891
|
| 96 |
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S 52.3587 97.5315 62.2809
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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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S 52.4450 98.3418 62.8966
|
| 108 |
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S 52.3946 98.5014 62.8850
|
| 109 |
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S 52.3324 98.6517 62.8238
|
| 110 |
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S 52.2368 98.6987 62.7315
|
| 111 |
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S 52.2384 98.7876 62.6616
|
| 112 |
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S 52.3078 98.8169 62.5537
|
| 113 |
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S 52.3355 98.9833 62.5512
|
| 114 |
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S 52.3655 99.1592 62.5504
|
| 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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|
| 127 |
+
S 51.0730 99.8737 60.9436
|
5eqy_ligand_70_209_dock2/MCpath20.xyz
ADDED
|
@@ -0,0 +1,138 @@
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| 1 |
+
136
|
| 2 |
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136
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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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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| 69 |
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| 70 |
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| 74 |
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| 76 |
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| 87 |
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| 94 |
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| 103 |
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| 105 |
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| 106 |
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| 107 |
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| 109 |
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| 123 |
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|
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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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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
5eqy_ligand_70_209_dock2/MCpath21.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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| 5 |
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| 13 |
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| 14 |
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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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| 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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| 55 |
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| 64 |
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| 77 |
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| 78 |
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| 157 |
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|
5eqy_ligand_70_209_dock2/MCpath22.xyz
ADDED
|
@@ -0,0 +1,153 @@
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|
| 1 |
+
151
|
| 2 |
+
151
|
| 3 |
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|
| 4 |
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| 15 |
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| 17 |
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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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| 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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| 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 52.3840 94.9268 67.4807
|
| 79 |
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S 52.3602 94.9912 67.4513
|
| 80 |
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S 52.3766 95.0191 67.4869
|
| 81 |
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S 52.4478 95.0225 67.3684
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| 82 |
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S 52.4120 94.9427 67.2918
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| 83 |
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S 52.3674 94.8718 67.2025
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| 84 |
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S 52.3194 94.8737 67.1244
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| 85 |
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S 52.3448 94.9746 67.0470
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| 86 |
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S 52.3850 95.0578 66.9636
|
| 87 |
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S 52.4311 95.1644 66.8629
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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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| 97 |
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| 98 |
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| 99 |
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| 100 |
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S 52.7653 96.0964 64.2997
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| 101 |
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| 109 |
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| 111 |
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| 114 |
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| 120 |
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| 121 |
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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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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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| 147 |
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|
| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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|
| 153 |
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|
5eqy_ligand_70_209_dock2/MCpath23.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
+
128
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| 2 |
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128
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| 3 |
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| 4 |
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| 55 |
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| 56 |
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| 60 |
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| 129 |
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|
| 130 |
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|
5eqy_ligand_70_209_dock2/MCpath24.xyz
ADDED
|
@@ -0,0 +1,126 @@
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| 1 |
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124
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| 2 |
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124
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| 3 |
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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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| 33 |
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| 37 |
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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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| 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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| 88 |
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| 93 |
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| 94 |
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| 103 |
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|
| 104 |
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| 106 |
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|
| 107 |
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| 108 |
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| 109 |
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| 112 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 125 |
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|
| 126 |
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|
5eqy_ligand_70_209_dock2/MCpath25.xyz
ADDED
|
@@ -0,0 +1,123 @@
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| 1 |
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121
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121
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| 48 |
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| 49 |
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| 70 |
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| 90 |
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| 93 |
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| 99 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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|
| 123 |
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|
5eqy_ligand_70_209_dock2/MCpath26.xyz
ADDED
|
@@ -0,0 +1,99 @@
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| 1 |
+
97
|
| 2 |
+
97
|
| 3 |
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| 4 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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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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| 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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| 97 |
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| 98 |
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| 99 |
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|
5eqy_ligand_70_209_dock2/MCpath27.xyz
ADDED
|
@@ -0,0 +1,579 @@
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| 1 |
+
577
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| 2 |
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577
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| 3 |
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| 4 |
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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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S 51.1379 93.0533 67.8203
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
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|
5eqy_ligand_70_209_dock2/MCpath28.xyz
ADDED
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| 1 |
+
165
|
| 2 |
+
165
|
| 3 |
+
S 52.9628 92.4947 67.1424
|
| 4 |
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S 52.9563 92.4776 67.1526
|
| 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 52.5522 92.6410 67.5913
|
| 11 |
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S 52.4930 92.6432 67.6633
|
| 12 |
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S 52.3743 92.6087 67.7346
|
| 13 |
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|
| 14 |
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|
| 15 |
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S 52.1660 92.4618 67.6381
|
| 16 |
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|
| 17 |
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S 52.1532 92.4311 67.6764
|
| 18 |
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S 52.1150 92.4114 67.7037
|
| 19 |
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S 52.0637 92.4606 67.6743
|
| 20 |
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S 52.0720 92.5601 67.6573
|
| 21 |
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S 52.0991 92.5638 67.6306
|
| 22 |
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S 52.1539 92.5274 67.6095
|
| 23 |
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S 52.1972 92.5459 67.5867
|
| 24 |
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S 52.3248 92.5559 67.5395
|
| 25 |
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S 52.5229 92.5242 67.5155
|
| 26 |
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S 52.7462 92.4118 67.4696
|
| 27 |
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S 52.9798 92.3536 67.4430
|
| 28 |
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S 53.2661 92.3819 67.4461
|
| 29 |
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S 53.6709 92.4182 67.4157
|
| 30 |
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S 54.0195 92.4810 67.2981
|
| 31 |
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S 54.2914 92.5049 67.2040
|
| 32 |
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S 54.4032 92.4790 67.2169
|
| 33 |
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S 54.3957 92.4472 67.2666
|
| 34 |
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S 54.4187 92.4479 67.3155
|
| 35 |
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S 54.4496 92.4534 67.3335
|
| 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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| 51 |
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| 52 |
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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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| 74 |
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| 75 |
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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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S 53.4733 96.3024 64.2437
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| 93 |
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| 94 |
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| 95 |
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| 128 |
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| 134 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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|
| 155 |
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| 156 |
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| 157 |
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|
| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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5eqy_ligand_70_209_dock2/MCpath29.xyz
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
+
109
|
| 2 |
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109
|
| 3 |
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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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| 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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| 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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S 51.6287 95.8529 64.3118
|
| 67 |
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S 51.6152 95.9967 64.4469
|
| 68 |
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S 51.4624 96.2012 64.4585
|
| 69 |
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S 51.3280 96.3448 64.4431
|
| 70 |
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S 51.2525 96.5288 64.3396
|
| 71 |
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S 51.2168 96.7562 64.2032
|
| 72 |
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S 51.2552 96.9415 64.0940
|
| 73 |
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S 51.3453 97.0522 63.9370
|
| 74 |
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S 51.3477 97.1311 63.7823
|
| 75 |
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S 51.2846 97.1605 63.6376
|
| 76 |
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S 51.2178 97.1227 63.3761
|
| 77 |
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S 51.2151 97.2226 63.1359
|
| 78 |
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S 51.2454 97.3689 63.0148
|
| 79 |
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S 51.3209 97.3777 62.9284
|
| 80 |
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S 51.4466 97.4202 62.7931
|
| 81 |
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S 51.5626 97.4608 62.5809
|
| 82 |
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S 51.6249 97.5135 62.3707
|
| 83 |
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S 51.7219 97.5712 62.1644
|
| 84 |
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|
| 85 |
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S 51.7895 97.8153 61.9080
|
| 86 |
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S 51.7376 97.9057 61.7701
|
| 87 |
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S 51.7085 97.9972 61.6230
|
| 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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S 51.9156 98.7354 61.4791
|
| 93 |
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S 52.0303 98.7192 61.4106
|
| 94 |
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S 52.1972 98.6921 61.3891
|
| 95 |
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S 52.3435 98.6873 61.3376
|
| 96 |
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S 52.5010 98.7567 61.2612
|
| 97 |
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S 52.6054 98.8837 61.1909
|
| 98 |
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S 52.6496 99.0167 61.1083
|
| 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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S 52.4484 100.5258 61.3194
|
| 111 |
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S 52.4748 100.6257 61.2099
|
5eqy_ligand_70_209_dock2/MCpath3.xyz
ADDED
|
@@ -0,0 +1,134 @@
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|
| 1 |
+
132
|
| 2 |
+
132
|
| 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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| 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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| 48 |
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| 49 |
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| 50 |
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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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S 51.4766 96.0295 65.3455
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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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| 80 |
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| 81 |
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| 82 |
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S 52.1888 96.7583 63.4082
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| 83 |
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S 52.3226 96.7753 63.4771
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| 84 |
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S 52.4407 96.7502 63.5002
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| 85 |
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S 52.5974 96.7505 63.5318
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| 86 |
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S 52.7242 96.7878 63.5760
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| 87 |
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S 52.8050 96.8640 63.6299
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| 88 |
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S 52.9048 96.9474 63.6127
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| 89 |
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S 52.9535 97.0063 63.4907
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| 90 |
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S 52.9039 97.0522 63.4978
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| 91 |
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S 52.8837 97.1724 63.5360
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| 92 |
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S 52.8115 97.2622 63.5845
|
| 93 |
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S 52.6335 97.2856 63.5472
|
| 94 |
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S 52.4978 97.2047 63.4409
|
| 95 |
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S 52.4152 97.2004 63.3497
|
| 96 |
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S 52.3387 97.2612 63.3036
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| 97 |
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S 52.3303 97.3891 63.2078
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| 98 |
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S 52.4288 97.5588 63.0544
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| 99 |
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S 52.5507 97.7428 62.9614
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| 100 |
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S 52.5628 97.7806 62.9213
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| 101 |
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S 52.5190 97.8848 62.9081
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| 102 |
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S 52.4819 97.9773 62.8223
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| 103 |
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S 52.3972 98.0569 62.6949
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| 104 |
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S 52.2795 98.1504 62.6039
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| 105 |
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S 52.2330 98.2380 62.4612
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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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S 51.9673 98.5797 61.6722
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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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| 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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| 134 |
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|
5eqy_ligand_70_209_dock2/MCpath30.xyz
ADDED
|
@@ -0,0 +1,130 @@
|
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|
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|
|
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|
|
|
|
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|
| 1 |
+
128
|
| 2 |
+
128
|
| 3 |
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S 52.9284 92.7671 67.4682
|
| 4 |
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S 53.0535 92.6841 67.4702
|
| 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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S 53.8151 93.3061 67.5943
|
| 35 |
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|
| 36 |
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S 53.8004 93.4105 67.5982
|
| 37 |
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S 53.7594 93.5080 67.6659
|
| 38 |
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S 53.7447 93.6429 67.7124
|
| 39 |
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S 53.6533 93.7547 67.6723
|
| 40 |
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|
| 41 |
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S 53.5145 94.2224 67.3862
|
| 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 53.2300 94.8805 66.0241
|
| 49 |
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|
| 50 |
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S 53.2610 94.9032 65.7909
|
| 51 |
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S 53.2533 94.8645 65.6156
|
| 52 |
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S 53.2515 94.8932 65.4682
|
| 53 |
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|
| 54 |
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S 53.2750 95.1097 65.2737
|
| 55 |
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S 53.2181 95.1508 65.1961
|
| 56 |
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S 53.2230 95.2866 65.0853
|
| 57 |
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S 53.2466 95.4820 65.0276
|
| 58 |
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S 53.2934 95.6893 64.9760
|
| 59 |
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S 53.2938 95.8209 64.8607
|
| 60 |
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S 53.2903 95.9176 64.7250
|
| 61 |
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S 53.3108 96.0274 64.6553
|
| 62 |
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|
| 63 |
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S 53.1902 96.2468 64.4456
|
| 64 |
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S 53.1315 96.3908 64.2870
|
| 65 |
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S 53.0818 96.4541 64.1483
|
| 66 |
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S 53.0628 96.5113 64.0467
|
| 67 |
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S 53.0512 96.6639 64.0123
|
| 68 |
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S 53.0530 96.8794 64.0134
|
| 69 |
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S 53.0212 97.0252 63.9599
|
| 70 |
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S 52.9468 97.0997 63.9121
|
| 71 |
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S 52.9167 97.0939 63.9388
|
| 72 |
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S 52.9109 97.1012 64.0625
|
| 73 |
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S 52.8403 97.0908 64.1838
|
| 74 |
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S 52.7435 97.0565 64.2906
|
| 75 |
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S 52.6699 97.0453 64.2803
|
| 76 |
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S 52.5706 97.1196 64.3074
|
| 77 |
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S 52.4539 97.1590 64.3822
|
| 78 |
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S 52.3198 97.1672 64.5125
|
| 79 |
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S 52.2357 97.1384 64.6308
|
| 80 |
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S 52.2020 97.0688 64.6593
|
| 81 |
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S 52.2046 97.1121 64.7291
|
| 82 |
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S 52.2154 97.2145 64.7927
|
| 83 |
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S 52.1028 97.2742 64.8460
|
| 84 |
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S 51.9886 97.3556 64.8876
|
| 85 |
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S 51.8163 97.4402 64.9168
|
| 86 |
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S 51.6393 97.4926 64.8768
|
| 87 |
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S 51.5627 97.4613 64.7726
|
| 88 |
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S 51.4546 97.3897 64.6141
|
| 89 |
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S 51.3535 97.3597 64.4453
|
| 90 |
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S 51.2554 97.4155 64.3195
|
| 91 |
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S 51.1555 97.5700 64.2309
|
| 92 |
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S 51.1051 97.7247 64.1530
|
| 93 |
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S 51.1114 97.9516 64.1165
|
| 94 |
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S 51.1264 98.2367 64.0884
|
| 95 |
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S 51.1935 98.4611 64.0077
|
| 96 |
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S 51.2599 98.6764 63.8664
|
| 97 |
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S 51.4267 98.7962 63.5586
|
| 98 |
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S 51.5933 98.8269 63.3147
|
| 99 |
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S 51.6850 98.8963 63.1958
|
| 100 |
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S 51.6835 99.0013 63.1097
|
| 101 |
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S 51.6291 99.1197 63.0168
|
| 102 |
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S 51.5714 99.1316 63.0017
|
| 103 |
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S 51.4884 99.1327 63.0204
|
| 104 |
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S 51.5263 99.0925 62.9843
|
| 105 |
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S 51.5823 99.0549 62.8871
|
| 106 |
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S 51.6150 99.0582 62.8557
|
| 107 |
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S 51.6323 99.0817 62.8089
|
| 108 |
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S 51.5683 99.0744 62.5938
|
| 109 |
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S 51.4375 99.0686 62.3665
|
| 110 |
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S 51.3390 99.0950 62.3115
|
| 111 |
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S 51.2553 99.1386 62.2168
|
| 112 |
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S 51.2709 99.1851 62.1071
|
| 113 |
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S 51.3830 99.2219 62.0575
|
| 114 |
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|
| 115 |
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| 117 |
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| 119 |
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|
| 120 |
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|
| 121 |
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S 50.7046 100.3453 62.1859
|
| 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 |
+
S 50.1271 101.6196 62.1260
|
5eqy_ligand_70_209_dock2/MCpath31.xyz
ADDED
|
@@ -0,0 +1,138 @@
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| 1 |
+
136
|
| 2 |
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136
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| 3 |
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S 53.5100 92.7487 67.1592
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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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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| 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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| 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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| 106 |
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| 110 |
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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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| 134 |
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| 135 |
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| 136 |
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| 137 |
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|
| 138 |
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|
5eqy_ligand_70_209_dock2/MCpath32.xyz
ADDED
|
@@ -0,0 +1,174 @@
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| 1 |
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172
|
| 2 |
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172
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| 3 |
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| 4 |
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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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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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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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S 52.3667 94.9049 65.1201
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| 57 |
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| 174 |
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5eqy_ligand_70_209_dock2/MCpath33.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 62 |
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5eqy_ligand_70_209_dock2/MCpath34.xyz
ADDED
|
@@ -0,0 +1,123 @@
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| 1 |
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121
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121
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| 48 |
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| 50 |
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| 53 |
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| 57 |
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| 58 |
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| 60 |
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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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S 53.5364 96.4546 64.2790
|
| 71 |
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S 53.4756 96.6452 64.1480
|
| 72 |
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S 53.3873 96.7537 64.0290
|
| 73 |
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S 53.3490 96.8342 63.9506
|
| 74 |
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S 53.2352 96.8835 63.9362
|
| 75 |
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S 53.2111 96.9281 64.0207
|
| 76 |
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S 53.1954 96.8959 64.1045
|
| 77 |
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S 53.1706 96.8845 64.2313
|
| 78 |
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S 53.2405 96.8944 64.2916
|
| 79 |
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S 53.2880 96.9299 64.3137
|
| 80 |
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S 53.2034 97.0189 64.2778
|
| 81 |
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S 53.1538 97.1499 64.2837
|
| 82 |
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S 53.0794 97.4047 64.3438
|
| 83 |
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S 53.0839 97.6949 64.2801
|
| 84 |
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S 53.1451 97.7435 64.1608
|
| 85 |
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S 53.2290 97.7331 64.1334
|
| 86 |
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S 53.2837 97.6483 64.0161
|
| 87 |
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S 53.2954 97.5864 63.8629
|
| 88 |
+
S 53.3134 97.5273 63.6340
|
| 89 |
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S 53.3490 97.6037 63.4429
|
| 90 |
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S 53.2623 97.7552 63.3541
|
| 91 |
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S 53.1933 97.9135 63.3309
|
| 92 |
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S 53.1068 97.9462 63.3264
|
| 93 |
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S 53.0475 98.0133 63.3103
|
| 94 |
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S 53.0845 98.2200 63.3317
|
| 95 |
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S 53.1747 98.4963 63.3105
|
| 96 |
+
S 53.2471 98.7860 63.3398
|
| 97 |
+
S 53.2600 98.8956 63.3748
|
| 98 |
+
S 53.3062 98.9438 63.3906
|
| 99 |
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S 53.3249 99.0164 63.3528
|
| 100 |
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S 53.3568 99.1209 63.3297
|
| 101 |
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S 53.3809 99.2327 63.2810
|
| 102 |
+
S 53.3925 99.3800 63.2685
|
| 103 |
+
S 53.2865 99.5143 63.2345
|
| 104 |
+
S 53.2309 99.6535 63.0953
|
| 105 |
+
S 53.2488 99.8201 62.8811
|
| 106 |
+
S 53.2383 99.9608 62.7103
|
| 107 |
+
S 53.2070 100.0475 62.5426
|
| 108 |
+
S 53.2120 100.1389 62.4199
|
| 109 |
+
S 53.2720 100.1819 62.3255
|
| 110 |
+
S 53.3302 100.1958 62.2355
|
| 111 |
+
S 53.3457 100.2798 62.2472
|
| 112 |
+
S 53.3427 100.3429 62.2362
|
| 113 |
+
S 53.4133 100.4145 62.2028
|
| 114 |
+
S 53.6243 100.4606 62.1711
|
| 115 |
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S 53.7244 100.4897 62.1009
|
| 116 |
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S 53.7074 100.6360 62.0654
|
| 117 |
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S 53.6487 100.7715 62.0687
|
| 118 |
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S 53.5972 100.8841 62.0592
|
| 119 |
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|
| 120 |
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S 53.6705 101.1009 62.1266
|
| 121 |
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S 53.5533 101.3148 62.1849
|
| 122 |
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S 53.4450 101.5478 62.2811
|
| 123 |
+
S 53.3841 101.6791 62.2477
|
5eqy_ligand_70_209_dock2/MCpath35.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
|
| 2 |
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126
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| 3 |
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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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| 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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| 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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| 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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|
| 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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|
| 127 |
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|
| 128 |
+
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|
5eqy_ligand_70_209_dock2/MCpath36.xyz
ADDED
|
@@ -0,0 +1,272 @@
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270
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| 254 |
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|
| 255 |
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| 256 |
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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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|
| 272 |
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|
5eqy_ligand_70_209_dock2/MCpath37.xyz
ADDED
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+
92
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+
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| 3 |
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| 19 |
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| 20 |
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| 21 |
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| 23 |
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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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| 60 |
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| 61 |
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| 62 |
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| 69 |
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|
| 70 |
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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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| 80 |
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| 81 |
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| 89 |
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| 90 |
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| 93 |
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|
| 94 |
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|
5eqy_ligand_70_209_dock2/MCpath38.xyz
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
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125
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| 2 |
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125
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| 3 |
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| 19 |
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| 39 |
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| 40 |
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| 127 |
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|
5eqy_ligand_70_209_dock2/MCpath39.xyz
ADDED
|
@@ -0,0 +1,95 @@
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| 1 |
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93
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93
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| 16 |
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| 17 |
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|
| 18 |
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S 53.6351 92.1094 68.2518
|
| 19 |
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S 53.4396 92.1485 68.3464
|
| 20 |
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S 53.2122 92.2126 68.4246
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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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| 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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|
| 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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|
5eqy_ligand_70_209_dock2/MCpath4.xyz
ADDED
|
@@ -0,0 +1,124 @@
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|
| 1 |
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122
|
| 2 |
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122
|
| 3 |
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| 4 |
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| 19 |
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| 20 |
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| 39 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 110 |
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|
| 124 |
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|
5eqy_ligand_70_209_dock2/MCpath40.xyz
ADDED
|
@@ -0,0 +1,99 @@
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| 1 |
+
97
|
| 2 |
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|
| 3 |
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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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| 28 |
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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 53.3515 94.2377 67.0346
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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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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| 65 |
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| 70 |
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| 76 |
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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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| 98 |
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|
| 99 |
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|
5eqy_ligand_70_209_dock2/MCpath41.xyz
ADDED
|
@@ -0,0 +1,155 @@
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|
| 1 |
+
153
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| 2 |
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153
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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| 39 |
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| 40 |
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| 42 |
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| 48 |
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| 50 |
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| 60 |
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| 62 |
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| 63 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 80 |
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| 123 |
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| 137 |
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|
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| 155 |
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|
5eqy_ligand_70_209_dock2/MCpath42.xyz
ADDED
|
@@ -0,0 +1,142 @@
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|
| 1 |
+
140
|
| 2 |
+
140
|
| 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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| 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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| 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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| 53 |
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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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| 80 |
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| 83 |
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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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| 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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| 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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| 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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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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|
5eqy_ligand_70_209_dock2/MCpath43.xyz
ADDED
|
@@ -0,0 +1,144 @@
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|
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|
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|
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|
| 1 |
+
142
|
| 2 |
+
142
|
| 3 |
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S 52.9828 92.3130 67.4410
|
| 4 |
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|
| 5 |
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| 13 |
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| 18 |
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| 19 |
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| 20 |
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|
| 23 |
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|
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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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| 48 |
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| 49 |
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| 50 |
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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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S 51.7960 95.0800 65.1893
|
| 69 |
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S 51.8602 95.1725 65.1630
|
| 70 |
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S 51.9936 95.2691 65.0331
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| 71 |
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S 52.0856 95.3449 64.9215
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| 72 |
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|
| 73 |
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| 74 |
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| 75 |
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S 52.1550 95.2889 64.6690
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| 76 |
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|
| 77 |
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S 51.9008 95.4165 64.5383
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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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S 51.3396 96.2730 64.0234
|
| 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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| 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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| 105 |
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| 106 |
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| 112 |
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S 52.2664 97.2037 61.7361
|
| 113 |
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S 52.3202 97.1401 61.7617
|
| 114 |
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S 52.3153 97.0908 61.7372
|
| 115 |
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S 52.3510 97.1080 61.6871
|
| 116 |
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S 52.3700 97.1300 61.7022
|
| 117 |
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S 52.3018 97.1727 61.7462
|
| 118 |
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S 52.2232 97.1759 61.7440
|
| 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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S 51.7649 97.8639 61.0978
|
| 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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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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| 140 |
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| 141 |
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| 142 |
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|
| 143 |
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|
| 144 |
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S 51.6268 99.6366 60.3875
|
5eqy_ligand_70_209_dock2/MCpath44.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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| 10 |
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| 13 |
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| 19 |
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| 27 |
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| 28 |
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| 32 |
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| 33 |
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| 39 |
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| 44 |
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| 48 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 76 |
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| 90 |
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| 96 |
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| 97 |
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| 108 |
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5eqy_ligand_70_209_dock2/MCpath45.xyz
ADDED
|
@@ -0,0 +1,145 @@
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|
| 1 |
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143
|
| 2 |
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143
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| 3 |
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| 4 |
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| 63 |
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| 64 |
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| 86 |
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| 87 |
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| 114 |
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| 116 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 132 |
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| 133 |
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| 135 |
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| 137 |
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| 140 |
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| 143 |
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| 144 |
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|
| 145 |
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|
5eqy_ligand_70_209_dock2/MCpath46.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
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131
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| 2 |
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131
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| 133 |
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|
5eqy_ligand_70_209_dock2/MCpath47.xyz
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
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133
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133
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| 3 |
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| 17 |
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| 19 |
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| 27 |
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S 53.3092 93.5573 67.2343
|
| 28 |
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S 53.5052 93.6707 67.0303
|
| 29 |
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S 53.6289 93.7300 66.9816
|
| 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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| 59 |
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| 61 |
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| 62 |
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| 64 |
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| 65 |
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| 66 |
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S 52.7995 96.3105 63.7317
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| 67 |
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| 73 |
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| 74 |
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S 52.4872 98.1876 65.1353
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| 94 |
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S 52.8695 98.0096 65.2868
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S 52.9133 98.0568 65.4117
|
| 101 |
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S 52.7762 98.0277 65.4262
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| 102 |
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|
| 103 |
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|
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|
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|
| 106 |
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S 52.5405 98.1688 65.3605
|
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S 52.6879 98.2458 65.4224
|
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S 52.7317 98.2975 65.3945
|
| 109 |
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S 52.7842 98.4374 65.3216
|
| 110 |
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S 52.8584 98.5838 65.2737
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| 111 |
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| 112 |
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|
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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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|
| 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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| 134 |
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|
| 135 |
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|
5eqy_ligand_70_209_dock2/MCpath48.xyz
ADDED
|
@@ -0,0 +1,125 @@
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|
| 1 |
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123
|
| 2 |
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123
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| 4 |
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|
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|
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| 18 |
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|
| 19 |
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|
| 20 |
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| 23 |
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| 24 |
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| 25 |
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|
| 27 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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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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| 57 |
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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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S 52.7102 97.7058 61.4333
|
| 92 |
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S 52.6469 97.7014 61.3820
|
| 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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|
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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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| 123 |
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| 124 |
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|
| 125 |
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|
5eqy_ligand_70_209_dock2/MCpath49.xyz
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
121
|
| 2 |
+
121
|
| 3 |
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S 53.3038 92.7100 67.2519
|
| 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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| 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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| 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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| 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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| 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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S 51.5473 94.6728 67.2754
|
| 75 |
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|
| 76 |
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S 51.2788 94.8105 66.8854
|
| 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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| 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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| 114 |
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| 115 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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|
5eqy_ligand_70_209_dock2/MCpath5.xyz
ADDED
|
@@ -0,0 +1,185 @@
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|
| 1 |
+
183
|
| 2 |
+
183
|
| 3 |
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|
| 4 |
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| 5 |
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| 9 |
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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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| 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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| 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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S 52.0663 96.1000 63.0693
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| 67 |
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| 68 |
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| 69 |
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S 51.7734 96.8229 63.2160
|
| 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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| 93 |
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| 94 |
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| 95 |
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| 102 |
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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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| 122 |
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| 123 |
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| 124 |
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| 140 |
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| 143 |
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| 166 |
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| 167 |
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| 180 |
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| 181 |
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| 184 |
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| 185 |
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|
5eqy_ligand_70_209_dock2/MCpath50.xyz
ADDED
|
@@ -0,0 +1,105 @@
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|
| 1 |
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103
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| 2 |
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103
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| 3 |
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| 27 |
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| 28 |
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| 48 |
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| 63 |
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| 70 |
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| 71 |
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| 74 |
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| 76 |
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| 77 |
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| 105 |
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5eqy_ligand_70_209_dock2/MCpath6.xyz
ADDED
|
@@ -0,0 +1,142 @@
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| 1 |
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140
|
| 2 |
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140
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| 3 |
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| 4 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 54 |
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| 55 |
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| 57 |
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| 58 |
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| 142 |
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|
5eqy_ligand_70_209_dock2/MCpath7.xyz
ADDED
|
@@ -0,0 +1,151 @@
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| 1 |
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149
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| 151 |
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|
5eqy_ligand_70_209_dock2/MCpath8.xyz
ADDED
|
@@ -0,0 +1,168 @@
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| 1 |
+
166
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| 2 |
+
166
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| 3 |
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| 4 |
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