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- .gitattributes +50 -0
- 3utu_ligand_64_195_dock/MCpath1.xyz +116 -0
- 3utu_ligand_64_195_dock/MCpath10.xyz +26 -0
- 3utu_ligand_64_195_dock/MCpath11.xyz +58 -0
- 3utu_ligand_64_195_dock/MCpath12.xyz +160 -0
- 3utu_ligand_64_195_dock/MCpath13.xyz +151 -0
- 3utu_ligand_64_195_dock/MCpath14.xyz +117 -0
- 3utu_ligand_64_195_dock/MCpath15.xyz +118 -0
- 3utu_ligand_64_195_dock/MCpath16.xyz +59 -0
- 3utu_ligand_64_195_dock/MCpath17.xyz +133 -0
- 3utu_ligand_64_195_dock/MCpath18.xyz +115 -0
- 3utu_ligand_64_195_dock/MCpath19.xyz +53 -0
- 3utu_ligand_64_195_dock/MCpath2.xyz +260 -0
- 3utu_ligand_64_195_dock/MCpath20.xyz +32 -0
- 3utu_ligand_64_195_dock/MCpath21.xyz +71 -0
- 3utu_ligand_64_195_dock/MCpath22.xyz +142 -0
- 3utu_ligand_64_195_dock/MCpath23.xyz +118 -0
- 3utu_ligand_64_195_dock/MCpath24.xyz +61 -0
- 3utu_ligand_64_195_dock/MCpath25.xyz +124 -0
- 3utu_ligand_64_195_dock/MCpath26.xyz +109 -0
- 3utu_ligand_64_195_dock/MCpath27.xyz +117 -0
- 3utu_ligand_64_195_dock/MCpath28.xyz +189 -0
- 3utu_ligand_64_195_dock/MCpath29.xyz +76 -0
- 3utu_ligand_64_195_dock/MCpath3.xyz +63 -0
- 3utu_ligand_64_195_dock/MCpath30.xyz +147 -0
- 3utu_ligand_64_195_dock/MCpath31.xyz +49 -0
- 3utu_ligand_64_195_dock/MCpath32.xyz +179 -0
- 3utu_ligand_64_195_dock/MCpath33.xyz +102 -0
- 3utu_ligand_64_195_dock/MCpath34.xyz +96 -0
- 3utu_ligand_64_195_dock/MCpath35.xyz +52 -0
- 3utu_ligand_64_195_dock/MCpath36.xyz +79 -0
- 3utu_ligand_64_195_dock/MCpath37.xyz +133 -0
- 3utu_ligand_64_195_dock/MCpath38.xyz +119 -0
- 3utu_ligand_64_195_dock/MCpath39.xyz +57 -0
- 3utu_ligand_64_195_dock/MCpath4.xyz +30 -0
- 3utu_ligand_64_195_dock/MCpath40.xyz +141 -0
- 3utu_ligand_64_195_dock/MCpath41.xyz +228 -0
- 3utu_ligand_64_195_dock/MCpath42.xyz +118 -0
- 3utu_ligand_64_195_dock/MCpath43.xyz +36 -0
- 3utu_ligand_64_195_dock/MCpath44.xyz +197 -0
- 3utu_ligand_64_195_dock/MCpath45.xyz +103 -0
- 3utu_ligand_64_195_dock/MCpath46.xyz +150 -0
- 3utu_ligand_64_195_dock/MCpath47.xyz +69 -0
- 3utu_ligand_64_195_dock/MCpath48.xyz +70 -0
- 3utu_ligand_64_195_dock/MCpath49.xyz +51 -0
- 3utu_ligand_64_195_dock/MCpath5.xyz +127 -0
- 3utu_ligand_64_195_dock/MCpath50.xyz +218 -0
- 3utu_ligand_64_195_dock/MCpath6.xyz +27 -0
- 3utu_ligand_64_195_dock/MCpath7.xyz +200 -0
- 3utu_ligand_64_195_dock/MCpath8.xyz +102 -0
.gitattributes
CHANGED
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| 4419 |
3ckz_ligand_native_310/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4419 |
3ckz_ligand_native_310/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4420 |
3ckz_ligand_native_310/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4421 |
3ckz_ligand_native_310/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4422 |
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3utu_ligand_64_195_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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| 4460 |
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3utu_ligand_64_195_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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| 4461 |
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3utu_ligand_64_195_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 4463 |
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3utu_ligand_64_195_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 4465 |
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3utu_ligand_64_195_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 4466 |
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3utu_ligand_64_195_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 4467 |
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3utu_ligand_64_195_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 4468 |
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3utu_ligand_64_195_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 4469 |
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3utu_ligand_64_195_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4470 |
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3utu_ligand_64_195_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4471 |
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3utu_ligand_64_195_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_64_195_dock/MCpath1.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath10.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath11.xyz
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3utu_ligand_64_195_dock/MCpath12.xyz
ADDED
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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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| 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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|
3utu_ligand_64_195_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,151 @@
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| 1 |
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149
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| 2 |
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149
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| 4 |
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| 40 |
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| 48 |
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| 55 |
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| 64 |
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| 70 |
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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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| 81 |
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| 151 |
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3utu_ligand_64_195_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
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115
|
| 2 |
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115
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| 3 |
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| 4 |
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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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| 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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| 40 |
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| 117 |
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|
3utu_ligand_64_195_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,118 @@
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3utu_ligand_64_195_dock/MCpath16.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 1 |
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57
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57
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| 32 |
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| 33 |
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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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3utu_ligand_64_195_dock/MCpath17.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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| 3 |
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| 4 |
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| 133 |
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|
3utu_ligand_64_195_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,115 @@
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| 1 |
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113
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| 90 |
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S 47.7684 36.4560 49.4668
|
| 91 |
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S 47.7513 36.3924 49.4260
|
| 92 |
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S 47.7534 36.3933 49.4026
|
| 93 |
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S 47.7474 36.4060 49.4376
|
| 94 |
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S 47.7227 36.4586 49.4754
|
| 95 |
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S 47.6832 36.5524 49.5238
|
| 96 |
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S 47.6331 36.6256 49.4919
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| 97 |
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S 47.5711 36.6708 49.5126
|
| 98 |
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S 47.5670 36.6360 49.5282
|
| 99 |
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S 47.6096 36.6004 49.4902
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| 100 |
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S 47.5017 36.6104 49.4038
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| 101 |
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S 47.4361 36.6245 49.3519
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| 102 |
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S 47.3977 36.6994 49.4239
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| 103 |
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S 47.2894 36.7305 49.4902
|
| 104 |
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S 47.2210 36.7194 49.4731
|
| 105 |
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S 47.2183 36.6576 49.5139
|
| 106 |
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S 47.2411 36.5447 49.5960
|
| 107 |
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S 47.2488 36.4690 49.6172
|
| 108 |
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S 47.3184 36.4514 49.5962
|
| 109 |
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S 47.4493 36.3988 49.6014
|
| 110 |
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S 47.5561 36.2856 49.6193
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| 111 |
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S 47.5883 36.2200 49.6831
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| 112 |
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S 47.5181 36.1921 49.7386
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| 113 |
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S 47.4888 35.9379 49.7177
|
| 114 |
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S 47.5300 35.4410 49.7218
|
| 115 |
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S 47.5722 34.9698 49.7247
|
3utu_ligand_64_195_dock/MCpath19.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
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51
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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S 47.9265 36.3137 49.7818
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| 28 |
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S 47.8056 36.2692 49.7503
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| 29 |
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S 47.5995 36.3325 49.7358
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| 30 |
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S 47.3950 36.3610 49.6976
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| 31 |
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|
| 32 |
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|
| 33 |
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S 47.1009 36.5383 49.7920
|
| 34 |
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| 35 |
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S 47.1387 36.6311 49.7723
|
| 36 |
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|
| 37 |
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S 46.9509 36.6177 49.5284
|
| 38 |
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S 46.9175 36.7112 49.4711
|
| 39 |
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| 40 |
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| 41 |
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S 47.0924 36.4313 49.4545
|
| 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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S 47.7806 35.1270 49.4513
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3utu_ligand_64_195_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,260 @@
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| 1 |
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258
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258
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| 19 |
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| 23 |
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| 28 |
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3utu_ligand_64_195_dock/MCpath20.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath21.xyz
ADDED
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| 71 |
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3utu_ligand_64_195_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,142 @@
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| 1 |
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140
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| 2 |
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140
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| 142 |
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|
3utu_ligand_64_195_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,118 @@
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| 1 |
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116
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| 28 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 48 |
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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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| 83 |
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| 84 |
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| 85 |
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| 86 |
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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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|
| 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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|
| 118 |
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|
3utu_ligand_64_195_dock/MCpath24.xyz
ADDED
|
@@ -0,0 +1,61 @@
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| 1 |
+
59
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| 2 |
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59
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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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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|
3utu_ligand_64_195_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,124 @@
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| 1 |
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122
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122
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| 20 |
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| 40 |
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| 48 |
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| 49 |
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| 50 |
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| 63 |
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| 64 |
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| 69 |
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| 93 |
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| 94 |
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| 96 |
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| 101 |
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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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| 124 |
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|
3utu_ligand_64_195_dock/MCpath26.xyz
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
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107
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| 2 |
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107
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| 16 |
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| 17 |
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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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| 109 |
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3utu_ligand_64_195_dock/MCpath27.xyz
ADDED
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@@ -0,0 +1,117 @@
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115
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3utu_ligand_64_195_dock/MCpath28.xyz
ADDED
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@@ -0,0 +1,189 @@
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187
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3utu_ligand_64_195_dock/MCpath29.xyz
ADDED
|
@@ -0,0 +1,76 @@
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| 75 |
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| 76 |
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|
3utu_ligand_64_195_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,63 @@
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| 8 |
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| 30 |
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| 63 |
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3utu_ligand_64_195_dock/MCpath30.xyz
ADDED
|
@@ -0,0 +1,147 @@
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145
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3utu_ligand_64_195_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,49 @@
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| 1 |
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47
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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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3utu_ligand_64_195_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,179 @@
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| 1 |
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177
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3utu_ligand_64_195_dock/MCpath33.xyz
ADDED
|
@@ -0,0 +1,102 @@
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| 1 |
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100
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| 2 |
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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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| 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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| 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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|
3utu_ligand_64_195_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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94
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| 19 |
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| 20 |
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| 28 |
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| 29 |
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| 30 |
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| 48 |
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| 50 |
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| 53 |
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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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| 81 |
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| 82 |
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| 89 |
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| 96 |
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3utu_ligand_64_195_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
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| 21 |
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| 29 |
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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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| 44 |
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| 50 |
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|
| 52 |
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3utu_ligand_64_195_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,79 @@
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| 1 |
+
77
|
| 2 |
+
77
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| 4 |
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| 7 |
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|
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|
| 12 |
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|
| 13 |
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| 79 |
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3utu_ligand_64_195_dock/MCpath37.xyz
ADDED
|
@@ -0,0 +1,133 @@
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3utu_ligand_64_195_dock/MCpath38.xyz
ADDED
|
@@ -0,0 +1,119 @@
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117
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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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| 101 |
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| 119 |
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3utu_ligand_64_195_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,57 @@
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55
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3utu_ligand_64_195_dock/MCpath4.xyz
ADDED
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@@ -0,0 +1,30 @@
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| 1 |
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28
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3utu_ligand_64_195_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
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139
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| 47 |
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| 48 |
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| 53 |
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3utu_ligand_64_195_dock/MCpath41.xyz
ADDED
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| 228 |
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|
3utu_ligand_64_195_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,118 @@
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3utu_ligand_64_195_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
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34
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| 2 |
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34
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| 27 |
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| 28 |
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| 30 |
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| 32 |
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| 34 |
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| 35 |
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|
| 36 |
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3utu_ligand_64_195_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,197 @@
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|
| 1 |
+
195
|
| 2 |
+
195
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| 3 |
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S 48.5114 36.4226 49.1190
|
| 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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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 48.3083 36.3577 49.6501
|
| 28 |
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S 48.3925 36.3854 49.6071
|
| 29 |
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S 48.4321 36.4280 49.5628
|
| 30 |
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S 48.4950 36.4728 49.4841
|
| 31 |
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S 48.5543 36.5415 49.4552
|
| 32 |
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S 48.6206 36.5792 49.4601
|
| 33 |
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S 48.6839 36.5496 49.4864
|
| 34 |
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S 48.7029 36.5124 49.4652
|
| 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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S 48.4006 36.6068 49.4340
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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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S 48.5914 36.2928 49.6546
|
| 53 |
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S 48.6853 36.2737 49.5469
|
| 54 |
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S 48.7373 36.2753 49.4510
|
| 55 |
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S 48.7806 36.3735 49.4629
|
| 56 |
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S 48.8546 36.4444 49.4871
|
| 57 |
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S 48.8790 36.4665 49.4874
|
| 58 |
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S 48.9032 36.4905 49.4865
|
| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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S 48.7580 36.6358 49.4081
|
| 63 |
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S 48.6144 36.6716 49.4893
|
| 64 |
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S 48.4617 36.6675 49.5466
|
| 65 |
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S 48.3851 36.6401 49.5758
|
| 66 |
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S 48.3875 36.6263 49.5903
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| 67 |
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|
| 68 |
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S 48.3586 36.5569 49.5018
|
| 69 |
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|
| 70 |
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|
| 71 |
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S 48.3385 36.4252 49.3728
|
| 72 |
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S 48.3506 36.4133 49.3874
|
| 73 |
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S 48.3611 36.3919 49.4255
|
| 74 |
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S 48.3787 36.3713 49.4367
|
| 75 |
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S 48.4023 36.3612 49.4960
|
| 76 |
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|
| 77 |
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S 48.3482 36.4938 49.6233
|
| 78 |
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S 48.3659 36.5481 49.5259
|
| 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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S 48.5631 36.5131 49.4823
|
| 86 |
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|
| 87 |
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S 48.6954 36.6713 49.3210
|
| 88 |
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S 48.8003 36.6718 49.3075
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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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| 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 48.1670 36.7009 49.4990
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| 108 |
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S 48.2098 36.7866 49.5301
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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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S 48.4326 36.3784 49.3988
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| 117 |
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S 48.5051 36.4856 49.3637
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| 118 |
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S 48.6023 36.5661 49.3316
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| 119 |
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S 48.6217 36.6176 49.3035
|
| 120 |
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| 121 |
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S 48.7608 36.6985 49.3812
|
| 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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S 48.5328 36.5694 49.7062
|
| 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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S 48.6204 36.4639 49.3035
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| 146 |
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S 48.6056 36.4551 49.3953
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| 147 |
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S 48.5690 36.4519 49.3909
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| 148 |
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S 48.5311 36.4687 49.2900
|
| 149 |
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S 48.4734 36.5184 49.2371
|
| 150 |
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S 48.4362 36.5990 49.2226
|
| 151 |
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S 48.4336 36.6098 49.1868
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| 152 |
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S 48.4609 36.5628 49.1837
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| 153 |
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S 48.5059 36.4907 49.1797
|
| 154 |
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S 48.5689 36.4159 49.2109
|
| 155 |
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S 48.6489 36.3888 49.1743
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| 156 |
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S 48.7189 36.4491 49.1272
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| 157 |
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S 48.6717 36.5200 49.1801
|
| 158 |
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S 48.6181 36.6043 49.2645
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| 159 |
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S 48.5477 36.7108 49.3473
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| 160 |
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S 48.5711 36.8178 49.4882
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| 161 |
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S 48.5307 36.7946 49.4998
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| 162 |
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S 48.4545 36.7076 49.4800
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| 163 |
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S 48.3575 36.6228 49.5100
|
| 164 |
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S 48.2507 36.5499 49.5069
|
| 165 |
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S 48.1965 36.5775 49.4272
|
| 166 |
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S 48.2530 36.6228 49.3495
|
| 167 |
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S 48.3123 36.6274 49.2898
|
| 168 |
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S 48.3362 36.6278 49.2811
|
| 169 |
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S 48.3889 36.6980 49.2913
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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S 48.4464 36.6410 49.4013
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| 176 |
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| 177 |
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| 178 |
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|
| 179 |
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|
| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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|
| 185 |
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| 186 |
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|
| 187 |
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|
| 188 |
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S 48.2150 36.3177 51.6984
|
| 189 |
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|
| 190 |
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|
| 191 |
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S 48.1187 36.0444 51.8934
|
| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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S 48.3286 34.9246 51.1575
|
| 197 |
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S 48.3137 34.7754 50.9441
|
3utu_ligand_64_195_dock/MCpath45.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
+
S 48.6770 36.4071 49.0240
|
| 4 |
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S 48.7010 36.4544 49.0379
|
| 5 |
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S 48.7147 36.5060 49.0501
|
| 6 |
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S 48.6813 36.5552 49.0833
|
| 7 |
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S 48.6380 36.5882 49.1285
|
| 8 |
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S 48.6166 36.5761 49.1592
|
| 9 |
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S 48.5605 36.5984 49.1649
|
| 10 |
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S 48.5082 36.6363 49.1973
|
| 11 |
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S 48.4520 36.6489 49.1979
|
| 12 |
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S 48.3898 36.5888 49.1911
|
| 13 |
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S 48.4073 36.5533 49.2205
|
| 14 |
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S 48.4647 36.5576 49.2740
|
| 15 |
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S 48.4809 36.5188 49.3028
|
| 16 |
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S 48.4668 36.4616 49.3433
|
| 17 |
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S 48.3956 36.3861 49.4106
|
| 18 |
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S 48.3235 36.2869 49.4811
|
| 19 |
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S 48.2801 36.2380 49.5770
|
| 20 |
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S 48.2791 36.1992 49.6483
|
| 21 |
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S 48.2782 36.1050 49.6594
|
| 22 |
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S 48.3224 35.9760 49.6239
|
| 23 |
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S 48.3742 35.8683 49.5982
|
| 24 |
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S 48.3860 35.7891 49.5768
|
| 25 |
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S 48.4528 35.7008 49.5589
|
| 26 |
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S 48.4613 35.5755 49.5377
|
| 27 |
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S 48.3769 35.4540 49.5854
|
| 28 |
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S 48.2199 35.3810 49.5929
|
| 29 |
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S 48.1275 35.3526 49.5165
|
| 30 |
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S 48.1174 35.4109 49.4425
|
| 31 |
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S 48.1239 35.4315 49.4205
|
| 32 |
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S 48.1036 35.4217 49.4240
|
| 33 |
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S 48.0784 35.3957 49.4729
|
| 34 |
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S 48.0857 35.4215 49.5484
|
| 35 |
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S 48.1976 35.4933 49.6086
|
| 36 |
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S 48.2803 35.5119 49.5897
|
| 37 |
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3utu_ligand_64_195_dock/MCpath46.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,69 @@
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| 1 |
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67
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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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3utu_ligand_64_195_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,70 @@
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| 28 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 70 |
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3utu_ligand_64_195_dock/MCpath49.xyz
ADDED
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@@ -0,0 +1,51 @@
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3utu_ligand_64_195_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,127 @@
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125
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| 28 |
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| 32 |
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| 33 |
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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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| 48 |
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| 49 |
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| 50 |
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| 55 |
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| 56 |
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3utu_ligand_64_195_dock/MCpath50.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath6.xyz
ADDED
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3utu_ligand_64_195_dock/MCpath7.xyz
ADDED
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| 200 |
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|
3utu_ligand_64_195_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,102 @@
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| 1 |
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100
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| 33 |
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