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- .gitattributes +50 -0
- 5hh4_ligand_2_658_dock/MCpath1.xyz +139 -0
- 5hh4_ligand_2_658_dock/MCpath10.xyz +53 -0
- 5hh4_ligand_2_658_dock/MCpath11.xyz +104 -0
- 5hh4_ligand_2_658_dock/MCpath12.xyz +55 -0
- 5hh4_ligand_2_658_dock/MCpath13.xyz +36 -0
- 5hh4_ligand_2_658_dock/MCpath14.xyz +32 -0
- 5hh4_ligand_2_658_dock/MCpath15.xyz +45 -0
- 5hh4_ligand_2_658_dock/MCpath16.xyz +87 -0
- 5hh4_ligand_2_658_dock/MCpath17.xyz +203 -0
- 5hh4_ligand_2_658_dock/MCpath18.xyz +112 -0
- 5hh4_ligand_2_658_dock/MCpath19.xyz +95 -0
- 5hh4_ligand_2_658_dock/MCpath2.xyz +79 -0
- 5hh4_ligand_2_658_dock/MCpath20.xyz +74 -0
- 5hh4_ligand_2_658_dock/MCpath21.xyz +212 -0
- 5hh4_ligand_2_658_dock/MCpath22.xyz +66 -0
- 5hh4_ligand_2_658_dock/MCpath23.xyz +59 -0
- 5hh4_ligand_2_658_dock/MCpath24.xyz +105 -0
- 5hh4_ligand_2_658_dock/MCpath25.xyz +69 -0
- 5hh4_ligand_2_658_dock/MCpath26.xyz +125 -0
- 5hh4_ligand_2_658_dock/MCpath27.xyz +133 -0
- 5hh4_ligand_2_658_dock/MCpath28.xyz +83 -0
- 5hh4_ligand_2_658_dock/MCpath29.xyz +144 -0
- 5hh4_ligand_2_658_dock/MCpath3.xyz +63 -0
- 5hh4_ligand_2_658_dock/MCpath30.xyz +77 -0
- 5hh4_ligand_2_658_dock/MCpath31.xyz +70 -0
- 5hh4_ligand_2_658_dock/MCpath32.xyz +47 -0
- 5hh4_ligand_2_658_dock/MCpath33.xyz +64 -0
- 5hh4_ligand_2_658_dock/MCpath34.xyz +82 -0
- 5hh4_ligand_2_658_dock/MCpath35.xyz +66 -0
- 5hh4_ligand_2_658_dock/MCpath36.xyz +87 -0
- 5hh4_ligand_2_658_dock/MCpath37.xyz +82 -0
- 5hh4_ligand_2_658_dock/MCpath38.xyz +50 -0
- 5hh4_ligand_2_658_dock/MCpath39.xyz +50 -0
- 5hh4_ligand_2_658_dock/MCpath4.xyz +99 -0
- 5hh4_ligand_2_658_dock/MCpath40.xyz +42 -0
- 5hh4_ligand_2_658_dock/MCpath41.xyz +42 -0
- 5hh4_ligand_2_658_dock/MCpath42.xyz +217 -0
- 5hh4_ligand_2_658_dock/MCpath43.xyz +72 -0
- 5hh4_ligand_2_658_dock/MCpath44.xyz +96 -0
- 5hh4_ligand_2_658_dock/MCpath45.xyz +192 -0
- 5hh4_ligand_2_658_dock/MCpath46.xyz +151 -0
- 5hh4_ligand_2_658_dock/MCpath47.xyz +49 -0
- 5hh4_ligand_2_658_dock/MCpath48.xyz +86 -0
- 5hh4_ligand_2_658_dock/MCpath49.xyz +70 -0
- 5hh4_ligand_2_658_dock/MCpath5.xyz +122 -0
- 5hh4_ligand_2_658_dock/MCpath50.xyz +59 -0
- 5hh4_ligand_2_658_dock/MCpath6.xyz +113 -0
- 5hh4_ligand_2_658_dock/MCpath7.xyz +34 -0
- 5hh4_ligand_2_658_dock/MCpath8.xyz +108 -0
.gitattributes
CHANGED
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| 5119 |
4dru_ligand_native_298/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5120 |
4dru_ligand_native_298/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5119 |
4dru_ligand_native_298/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5120 |
4dru_ligand_native_298/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5121 |
4dru_ligand_native_298/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5122 |
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5hh4_ligand_2_658_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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| 5158 |
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5hh4_ligand_2_658_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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| 5160 |
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5hh4_ligand_2_658_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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| 5161 |
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5hh4_ligand_2_658_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 5162 |
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5hh4_ligand_2_658_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 5163 |
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5hh4_ligand_2_658_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 5164 |
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5hh4_ligand_2_658_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 5165 |
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5hh4_ligand_2_658_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 5166 |
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5hh4_ligand_2_658_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 5167 |
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5hh4_ligand_2_658_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 5168 |
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5hh4_ligand_2_658_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 5169 |
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5hh4_ligand_2_658_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5170 |
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5hh4_ligand_2_658_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5171 |
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5hh4_ligand_2_658_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5hh4_ligand_2_658_dock/MCpath1.xyz
ADDED
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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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| 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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S 48.1101 40.3844 43.6540
|
| 139 |
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S 48.0430 40.4479 43.6381
|
5hh4_ligand_2_658_dock/MCpath10.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
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51
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| 20 |
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| 21 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 50.5044 43.3339 42.2167
|
| 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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5hh4_ligand_2_658_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,104 @@
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| 1 |
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102
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102
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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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| 40 |
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| 42 |
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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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| 103 |
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|
| 104 |
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|
5hh4_ligand_2_658_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,55 @@
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| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
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| 4 |
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| 8 |
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| 9 |
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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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S 51.5933 43.9007 42.0798
|
| 26 |
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S 51.5036 43.8004 41.8631
|
| 27 |
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S 51.5756 43.7248 41.6003
|
| 28 |
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S 51.5373 43.7442 41.3155
|
| 29 |
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S 51.3248 43.6830 41.1045
|
| 30 |
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S 51.2626 43.6554 40.9827
|
| 31 |
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S 51.2114 43.7470 40.9716
|
| 32 |
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S 51.2235 43.8923 40.8879
|
| 33 |
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S 51.1713 44.0573 40.7278
|
| 34 |
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S 51.2927 44.0662 40.6448
|
| 35 |
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S 51.2481 44.0330 40.6163
|
| 36 |
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S 51.1910 44.0480 40.7091
|
| 37 |
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|
| 38 |
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S 51.2207 44.5708 40.7982
|
| 39 |
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S 51.2199 44.6556 40.8677
|
| 40 |
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S 51.2386 44.5794 40.9210
|
| 41 |
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S 51.1218 44.6639 40.8739
|
| 42 |
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S 51.0688 44.7162 40.6891
|
| 43 |
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S 51.1719 44.6982 40.5757
|
| 44 |
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S 51.2528 44.7085 40.4275
|
| 45 |
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S 51.3720 44.8160 40.3661
|
| 46 |
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S 51.5657 44.9290 40.3412
|
| 47 |
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S 51.6997 44.8914 40.2810
|
| 48 |
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S 51.8334 44.8436 40.2008
|
| 49 |
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S 51.8964 44.7004 40.0559
|
| 50 |
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S 52.0420 44.5422 39.8340
|
| 51 |
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S 52.0961 44.2886 39.7466
|
| 52 |
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|
| 53 |
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S 52.1226 44.1727 39.7494
|
| 54 |
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S 52.1354 43.9954 39.6081
|
| 55 |
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S 51.9650 43.9343 39.5217
|
5hh4_ligand_2_658_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
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| 2 |
+
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| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 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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S 51.7160 43.6082 42.5584
|
| 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 50.2698 43.9160 41.6304
|
| 35 |
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S 50.4283 43.8807 41.4335
|
| 36 |
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S 50.6368 43.9228 41.1278
|
5hh4_ligand_2_658_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,32 @@
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|
| 1 |
+
30
|
| 2 |
+
30
|
| 3 |
+
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|
| 4 |
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S 51.6045 43.6061 42.6752
|
| 5 |
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|
| 6 |
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S 51.8606 43.7153 42.6448
|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 51.6149 43.2419 42.3801
|
| 14 |
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S 51.5052 43.3527 42.2252
|
| 15 |
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S 51.5792 43.4433 42.1409
|
| 16 |
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S 51.6382 43.4640 42.1602
|
| 17 |
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S 51.6486 43.4629 42.0794
|
| 18 |
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S 51.5633 43.6203 42.0919
|
| 19 |
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S 51.6226 43.6525 41.8910
|
| 20 |
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S 51.6353 43.6221 41.7045
|
| 21 |
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S 51.7657 43.6512 41.4272
|
| 22 |
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S 51.7889 43.4788 41.0827
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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S 51.5405 43.1975 40.6227
|
| 30 |
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|
| 31 |
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S 51.4590 43.5416 40.2567
|
| 32 |
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S 51.4332 43.6264 40.0976
|
5hh4_ligand_2_658_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,45 @@
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| 1 |
+
43
|
| 2 |
+
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|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 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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S 51.5456 43.5305 42.2825
|
| 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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S 51.5484 43.4029 41.7471
|
| 26 |
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S 51.5114 43.3185 41.6077
|
| 27 |
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S 51.5277 43.4255 41.5917
|
| 28 |
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S 51.5093 43.4144 41.4960
|
| 29 |
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S 51.5559 43.3937 41.3553
|
| 30 |
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S 51.4623 43.4767 41.1781
|
| 31 |
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S 51.1883 43.4660 41.1327
|
| 32 |
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S 51.0674 43.3913 40.9990
|
| 33 |
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S 51.0562 43.2053 40.8050
|
| 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 51.4312 43.3529 40.4433
|
| 39 |
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S 51.5023 43.4444 40.4730
|
| 40 |
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S 51.5993 43.4485 40.4438
|
| 41 |
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S 51.6391 43.4211 40.3293
|
| 42 |
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S 51.7004 43.4573 40.2617
|
| 43 |
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S 51.7574 43.6055 40.2706
|
| 44 |
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S 51.7965 43.6471 40.1619
|
| 45 |
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S 51.8056 43.5769 39.9957
|
5hh4_ligand_2_658_dock/MCpath16.xyz
ADDED
|
@@ -0,0 +1,87 @@
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|
| 1 |
+
85
|
| 2 |
+
85
|
| 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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S 51.3544 43.5983 42.6849
|
| 12 |
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S 51.4344 43.7882 42.6964
|
| 13 |
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S 51.5490 43.8279 42.6070
|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 51.5725 43.4418 42.3961
|
| 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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S 51.7995 43.5054 42.3369
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| 24 |
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S 51.7994 43.5290 42.2830
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| 25 |
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S 51.7110 43.5686 42.2859
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| 26 |
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S 51.6064 43.5134 42.3039
|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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S 51.7002 43.7233 42.6664
|
| 32 |
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S 51.5962 43.5733 42.6782
|
| 33 |
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S 51.5202 43.4208 42.6494
|
| 34 |
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S 51.4621 43.4608 42.5639
|
| 35 |
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|
| 36 |
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S 51.3712 43.6056 42.4883
|
| 37 |
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S 51.3178 43.5803 42.6236
|
| 38 |
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S 51.4881 43.5718 42.6254
|
| 39 |
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S 51.4975 43.6408 42.6164
|
| 40 |
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S 51.4016 43.7312 42.4120
|
| 41 |
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S 51.3263 43.6373 42.3295
|
| 42 |
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S 51.2673 43.4800 42.2732
|
| 43 |
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S 51.2025 43.3188 42.3061
|
| 44 |
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S 51.2306 43.2826 42.3919
|
| 45 |
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S 51.4445 43.4661 42.4815
|
| 46 |
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S 51.5027 43.4943 42.5095
|
| 47 |
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S 51.4904 43.5152 42.6644
|
| 48 |
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S 51.3771 43.5311 42.7431
|
| 49 |
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S 51.3377 43.5026 42.7433
|
| 50 |
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S 51.2157 43.4978 42.6696
|
| 51 |
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S 51.1294 43.6877 42.6545
|
| 52 |
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S 51.0765 43.7481 42.5351
|
| 53 |
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S 51.2388 43.7569 42.5012
|
| 54 |
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S 51.2852 43.7624 42.4095
|
| 55 |
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S 51.4360 43.5802 42.4390
|
| 56 |
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S 51.5150 43.5324 42.4252
|
| 57 |
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S 51.5043 43.6229 42.4586
|
| 58 |
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S 51.5851 43.8189 42.5601
|
| 59 |
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S 51.5963 43.8940 42.6491
|
| 60 |
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S 51.5749 43.7165 42.6206
|
| 61 |
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S 51.4888 43.5669 42.5422
|
| 62 |
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S 51.5103 43.4163 42.5388
|
| 63 |
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S 51.4773 43.4137 42.5900
|
| 64 |
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S 51.4000 43.5475 42.7355
|
| 65 |
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S 51.4130 43.3815 42.6228
|
| 66 |
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S 51.4867 43.2209 42.4292
|
| 67 |
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S 51.5924 43.2324 42.3635
|
| 68 |
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S 51.6865 43.2746 42.4602
|
| 69 |
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S 51.6566 43.2770 42.4986
|
| 70 |
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S 51.4787 43.2828 42.6610
|
| 71 |
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S 51.4021 43.3665 42.7310
|
| 72 |
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S 51.4128 43.3884 42.7900
|
| 73 |
+
S 51.3368 43.4582 42.8694
|
| 74 |
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S 51.3460 43.5151 42.8695
|
| 75 |
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S 51.2730 43.6577 42.8507
|
| 76 |
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S 51.2960 43.7809 42.6324
|
| 77 |
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S 51.3594 43.7497 42.4170
|
| 78 |
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S 51.4325 43.7612 42.3522
|
| 79 |
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S 51.5768 43.7452 42.2668
|
| 80 |
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S 51.6817 43.7407 42.2725
|
| 81 |
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S 51.6977 43.8295 42.2617
|
| 82 |
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S 51.7130 43.7116 42.1716
|
| 83 |
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S 51.6577 43.6615 42.1368
|
| 84 |
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S 51.6705 43.6937 41.8622
|
| 85 |
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S 51.6207 43.6874 41.0805
|
| 86 |
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S 51.6088 43.7806 40.3652
|
| 87 |
+
S 51.6182 44.0116 39.9245
|
5hh4_ligand_2_658_dock/MCpath17.xyz
ADDED
|
@@ -0,0 +1,203 @@
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|
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
201
|
| 2 |
+
201
|
| 3 |
+
S 51.1443 43.5763 42.9013
|
| 4 |
+
S 51.0354 43.7066 42.8626
|
| 5 |
+
S 50.9188 43.6987 42.9001
|
| 6 |
+
S 50.9151 43.5808 42.8178
|
| 7 |
+
S 50.7998 43.5433 42.8932
|
| 8 |
+
S 50.7565 43.5557 43.0038
|
| 9 |
+
S 50.6981 43.5146 43.0646
|
| 10 |
+
S 50.7056 43.5550 43.0031
|
| 11 |
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S 50.7346 43.6569 42.9713
|
| 12 |
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S 50.7861 43.6756 42.8463
|
| 13 |
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S 50.7557 43.6015 42.8170
|
| 14 |
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S 50.7453 43.5600 42.9309
|
| 15 |
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S 50.7103 43.5970 42.9031
|
| 16 |
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S 50.7819 43.7486 42.8516
|
| 17 |
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S 50.8458 43.5918 42.6949
|
| 18 |
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S 50.7470 43.3522 42.4965
|
| 19 |
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S 50.7054 43.2678 42.3252
|
| 20 |
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S 50.5846 43.3506 42.2305
|
| 21 |
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S 50.4145 43.3840 42.2189
|
| 22 |
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S 50.3082 43.3776 42.1508
|
| 23 |
+
S 50.3616 43.3491 42.1720
|
| 24 |
+
S 50.4202 43.3295 42.2326
|
| 25 |
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S 50.4588 43.3289 42.2164
|
| 26 |
+
S 50.5045 43.2685 42.3125
|
| 27 |
+
S 50.4648 43.3393 42.3639
|
| 28 |
+
S 50.3839 43.5989 42.3165
|
| 29 |
+
S 50.3458 43.7796 42.3682
|
| 30 |
+
S 50.2970 43.8638 42.4241
|
| 31 |
+
S 50.3509 43.7826 42.4944
|
| 32 |
+
S 50.4276 43.7708 42.4145
|
| 33 |
+
S 50.3681 43.8071 42.3574
|
| 34 |
+
S 50.3695 43.8941 42.4986
|
| 35 |
+
S 50.4054 43.9332 42.6647
|
| 36 |
+
S 50.5348 43.9195 42.6526
|
| 37 |
+
S 50.5886 43.9115 42.5419
|
| 38 |
+
S 50.5542 43.8585 42.4287
|
| 39 |
+
S 50.4969 43.7860 42.3787
|
| 40 |
+
S 50.5109 43.6895 42.3484
|
| 41 |
+
S 50.5621 43.5779 42.3530
|
| 42 |
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S 50.6066 43.5112 42.3700
|
| 43 |
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S 50.6509 43.5778 42.4708
|
| 44 |
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S 50.6221 43.6161 42.5849
|
| 45 |
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S 50.5908 43.6659 42.5808
|
| 46 |
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S 50.5654 43.7763 42.5719
|
| 47 |
+
S 50.6226 43.8037 42.5461
|
| 48 |
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S 50.6864 43.6686 42.5287
|
| 49 |
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S 50.6996 43.6338 42.4912
|
| 50 |
+
S 50.7025 43.5670 42.4716
|
| 51 |
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S 50.7396 43.4575 42.5113
|
| 52 |
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S 50.7010 43.3697 42.3968
|
| 53 |
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S 50.5368 43.2799 42.3108
|
| 54 |
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S 50.3776 43.2328 42.2852
|
| 55 |
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S 50.2661 43.2066 42.3463
|
| 56 |
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S 50.2421 43.2148 42.4387
|
| 57 |
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S 50.3024 43.2406 42.4792
|
| 58 |
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S 50.3495 43.2151 42.3738
|
| 59 |
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S 50.4456 43.2456 42.3275
|
| 60 |
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S 50.3262 43.3712 42.2630
|
| 61 |
+
S 50.2652 43.4455 42.2206
|
| 62 |
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S 50.1565 43.4840 42.4345
|
| 63 |
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S 50.0803 43.5631 42.4567
|
| 64 |
+
S 50.1067 43.6374 42.2845
|
| 65 |
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S 50.1493 43.5654 42.2798
|
| 66 |
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S 50.2974 43.4553 42.3576
|
| 67 |
+
S 50.2717 43.4306 42.3212
|
| 68 |
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S 50.2805 43.4325 42.3724
|
| 69 |
+
S 50.3644 43.3061 42.4513
|
| 70 |
+
S 50.4666 43.1708 42.5882
|
| 71 |
+
S 50.5390 43.2372 42.6827
|
| 72 |
+
S 50.5067 43.3228 42.7760
|
| 73 |
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S 50.6070 43.4077 42.7957
|
| 74 |
+
S 50.5677 43.4646 42.6997
|
| 75 |
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S 50.6083 43.5350 42.5636
|
| 76 |
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S 50.6128 43.6985 42.5194
|
| 77 |
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S 50.6618 43.8405 42.5302
|
| 78 |
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S 50.6491 43.7452 42.6292
|
| 79 |
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S 50.6900 43.7623 42.7131
|
| 80 |
+
S 50.7099 43.8062 42.7612
|
| 81 |
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S 50.6547 43.7650 42.6633
|
| 82 |
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S 50.6651 43.7525 42.7445
|
| 83 |
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S 50.5745 43.7149 42.6728
|
| 84 |
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S 50.6380 43.6426 42.5442
|
| 85 |
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S 50.6848 43.5974 42.5500
|
| 86 |
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S 50.5839 43.5455 42.6464
|
| 87 |
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S 50.3972 43.5346 42.6436
|
| 88 |
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S 50.3208 43.5614 42.5988
|
| 89 |
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S 50.3534 43.5602 42.5419
|
| 90 |
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S 50.4435 43.4513 42.5228
|
| 91 |
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S 50.4964 43.3445 42.4778
|
| 92 |
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S 50.6271 43.3148 42.5139
|
| 93 |
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S 50.6178 43.3033 42.3253
|
| 94 |
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S 50.4905 43.3877 42.3354
|
| 95 |
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S 50.4079 43.4706 42.3804
|
| 96 |
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S 50.4491 43.5961 42.3692
|
| 97 |
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S 50.5158 43.6573 42.5126
|
| 98 |
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S 50.4570 43.6718 42.5583
|
| 99 |
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S 50.4244 43.5336 42.5840
|
| 100 |
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S 50.3852 43.3929 42.6316
|
| 101 |
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S 50.3622 43.3695 42.6920
|
| 102 |
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S 50.4102 43.4324 42.7077
|
| 103 |
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S 50.4919 43.4734 42.7641
|
| 104 |
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S 50.6000 43.5000 42.7962
|
| 105 |
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S 50.6139 43.5554 42.7982
|
| 106 |
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S 50.6341 43.5097 42.6588
|
| 107 |
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S 50.7516 43.4651 42.7136
|
| 108 |
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S 50.7541 43.5151 42.7797
|
| 109 |
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S 50.8529 43.6356 42.8502
|
| 110 |
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S 50.8916 43.6693 42.8181
|
| 111 |
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S 51.0297 43.5843 42.7644
|
| 112 |
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S 52.0062 43.5545 42.5547
|
| 113 |
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S 52.8471 43.8350 42.3151
|
| 114 |
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S 53.0860 44.1725 42.2718
|
| 115 |
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S 53.1847 44.2984 42.2881
|
| 116 |
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S 53.2737 44.3694 42.2244
|
| 117 |
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S 53.1965 44.2902 42.1645
|
| 118 |
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S 52.9813 44.4199 42.1564
|
| 119 |
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S 52.9766 44.6480 42.1725
|
| 120 |
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S 52.9960 44.9468 42.2774
|
| 121 |
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S 52.9312 45.0581 42.5376
|
| 122 |
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S 52.7956 45.0954 42.5665
|
| 123 |
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S 52.7550 45.0235 42.5217
|
| 124 |
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S 52.5629 45.0814 42.3571
|
| 125 |
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S 52.4851 45.2821 42.3887
|
| 126 |
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S 52.4551 45.4593 42.4021
|
| 127 |
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S 52.4415 45.5676 42.4002
|
| 128 |
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S 52.5751 45.6761 42.3505
|
| 129 |
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S 52.5667 45.9187 42.2579
|
| 130 |
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S 52.5783 46.0596 42.1981
|
| 131 |
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S 52.5158 46.0306 42.0515
|
| 132 |
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S 52.5113 45.8188 41.9382
|
| 133 |
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S 52.6328 45.6854 41.8351
|
| 134 |
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S 52.6555 45.5980 41.5787
|
| 135 |
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S 52.6404 45.5999 41.3279
|
| 136 |
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S 52.6215 45.6817 41.3455
|
| 137 |
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S 52.4967 45.7890 41.3131
|
| 138 |
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S 52.5555 45.7449 41.3138
|
| 139 |
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S 52.5791 45.7195 41.2142
|
| 140 |
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S 52.4742 45.7535 41.0497
|
| 141 |
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S 52.5881 45.7577 40.9308
|
| 142 |
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S 52.7053 45.5863 40.7542
|
| 143 |
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S 52.7762 45.4330 40.5645
|
| 144 |
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S 52.8222 45.3765 40.4922
|
| 145 |
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S 52.8816 45.4259 40.5277
|
| 146 |
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S 52.8961 45.4286 40.5666
|
| 147 |
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S 52.7627 45.4242 40.3759
|
| 148 |
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S 52.7335 45.4301 40.3302
|
| 149 |
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S 52.6625 45.3897 40.3525
|
| 150 |
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S 52.4850 45.3994 40.2090
|
| 151 |
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S 52.5801 45.4706 40.0287
|
| 152 |
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S 52.6611 45.6121 39.8819
|
| 153 |
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S 52.6713 45.7484 39.8903
|
| 154 |
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S 52.6964 45.8041 40.0472
|
| 155 |
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S 52.7628 45.8580 39.9460
|
| 156 |
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S 52.8100 45.8934 39.9878
|
| 157 |
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S 52.8708 45.7768 40.0117
|
| 158 |
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S 52.9229 45.9359 39.9079
|
| 159 |
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S 52.9716 46.1170 39.8912
|
| 160 |
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S 53.2025 46.2513 39.9447
|
| 161 |
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S 53.4213 46.3801 39.9705
|
| 162 |
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S 53.5948 46.4505 39.8114
|
| 163 |
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S 53.7931 46.5433 39.7997
|
| 164 |
+
S 53.9015 46.5727 39.5533
|
| 165 |
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S 54.0165 46.5825 39.5377
|
| 166 |
+
S 54.0521 46.6153 39.6546
|
| 167 |
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S 54.0807 46.6007 39.7305
|
| 168 |
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S 54.1551 46.4538 39.8549
|
| 169 |
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S 53.9821 46.3626 39.6735
|
| 170 |
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S 53.9164 46.3830 39.7014
|
| 171 |
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S 53.7962 46.3852 39.5971
|
| 172 |
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S 53.6882 46.4336 39.4961
|
| 173 |
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S 53.6882 46.3861 39.4371
|
| 174 |
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S 53.7510 46.3887 39.3443
|
| 175 |
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S 53.7878 46.3992 39.2009
|
| 176 |
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S 53.6552 46.4226 39.2105
|
| 177 |
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S 53.5010 46.3205 39.1421
|
| 178 |
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S 53.3271 46.2620 39.0500
|
| 179 |
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S 53.2635 46.1976 38.9415
|
| 180 |
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S 53.3613 46.1571 38.7826
|
| 181 |
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S 53.4525 46.1923 38.6541
|
| 182 |
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S 53.4668 46.2981 38.6935
|
| 183 |
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S 53.5107 46.3815 38.7766
|
| 184 |
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S 53.3655 46.4689 38.7689
|
| 185 |
+
S 53.2058 46.4663 38.7813
|
| 186 |
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S 53.3022 46.3699 38.9920
|
| 187 |
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S 53.4734 46.3741 38.9699
|
| 188 |
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S 53.5998 46.3641 38.7634
|
| 189 |
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S 53.7101 46.2895 38.5407
|
| 190 |
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S 53.7296 46.2373 38.3943
|
| 191 |
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S 53.7303 46.2242 38.1444
|
| 192 |
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S 53.8924 46.2667 38.2070
|
| 193 |
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S 53.9023 46.4543 38.1760
|
| 194 |
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S 54.0979 46.4981 38.2703
|
| 195 |
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S 54.3498 46.4302 38.4363
|
| 196 |
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S 54.7472 46.3809 38.5052
|
| 197 |
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S 55.1156 46.4077 38.3839
|
| 198 |
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S 55.3110 46.5133 38.3201
|
| 199 |
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S 55.3293 46.4130 38.3185
|
| 200 |
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S 55.5204 46.4323 38.4087
|
| 201 |
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S 55.5842 46.4562 38.3948
|
| 202 |
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S 55.5324 46.4160 38.2962
|
| 203 |
+
S 55.6280 46.4151 38.1003
|
5hh4_ligand_2_658_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,112 @@
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|
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|
|
|
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|
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|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
110
|
| 2 |
+
110
|
| 3 |
+
S 51.4427 43.6062 42.2128
|
| 4 |
+
S 51.5212 43.6165 42.2482
|
| 5 |
+
S 51.4825 43.6456 42.3233
|
| 6 |
+
S 51.5394 43.6932 42.3811
|
| 7 |
+
S 51.5253 43.7729 42.3830
|
| 8 |
+
S 51.4073 43.8374 42.3615
|
| 9 |
+
S 51.3913 43.9365 42.3617
|
| 10 |
+
S 51.3643 43.9451 42.4010
|
| 11 |
+
S 51.4317 43.8869 42.3446
|
| 12 |
+
S 51.4890 43.7502 42.3578
|
| 13 |
+
S 51.6570 43.6483 42.3466
|
| 14 |
+
S 51.7028 43.6402 42.4779
|
| 15 |
+
S 51.6685 43.7204 42.3936
|
| 16 |
+
S 51.7039 43.7006 42.2987
|
| 17 |
+
S 51.5796 43.7392 42.1758
|
| 18 |
+
S 51.4203 43.6925 42.1489
|
| 19 |
+
S 51.2498 43.5606 42.2852
|
| 20 |
+
S 51.2870 43.3427 42.4296
|
| 21 |
+
S 51.2893 43.3503 42.6652
|
| 22 |
+
S 51.1981 43.4755 42.8975
|
| 23 |
+
S 51.2879 43.5183 42.9813
|
| 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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| 95 |
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| 103 |
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| 104 |
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| 111 |
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| 112 |
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|
5hh4_ligand_2_658_dock/MCpath19.xyz
ADDED
|
@@ -0,0 +1,95 @@
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| 1 |
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| 95 |
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5hh4_ligand_2_658_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,79 @@
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| 1 |
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77
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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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S 46.2185 41.7888 42.6377
|
5hh4_ligand_2_658_dock/MCpath20.xyz
ADDED
|
@@ -0,0 +1,74 @@
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| 1 |
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72
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| 2 |
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72
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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S 49.9786 43.7159 42.3002
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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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| 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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5hh4_ligand_2_658_dock/MCpath21.xyz
ADDED
|
@@ -0,0 +1,212 @@
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| 1 |
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210
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| 2 |
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210
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| 20 |
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| 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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| 211 |
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| 212 |
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5hh4_ligand_2_658_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,66 @@
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| 32 |
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| 37 |
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| 48 |
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| 66 |
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5hh4_ligand_2_658_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 1 |
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57
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| 27 |
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| 28 |
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| 30 |
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| 31 |
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| 32 |
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| 59 |
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5hh4_ligand_2_658_dock/MCpath24.xyz
ADDED
|
@@ -0,0 +1,105 @@
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| 1 |
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103
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103
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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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| 87 |
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| 88 |
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| 90 |
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| 93 |
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| 105 |
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5hh4_ligand_2_658_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,69 @@
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| 33 |
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| 68 |
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| 69 |
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5hh4_ligand_2_658_dock/MCpath26.xyz
ADDED
|
@@ -0,0 +1,125 @@
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| 1 |
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123
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| 96 |
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| 125 |
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5hh4_ligand_2_658_dock/MCpath27.xyz
ADDED
|
@@ -0,0 +1,133 @@
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5hh4_ligand_2_658_dock/MCpath28.xyz
ADDED
|
@@ -0,0 +1,83 @@
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| 76 |
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S 51.4234 42.2971 40.7503
|
| 77 |
+
S 51.3112 42.5580 40.6001
|
| 78 |
+
S 51.3789 42.8587 40.5126
|
| 79 |
+
S 51.5878 43.1919 40.4061
|
| 80 |
+
S 51.5632 43.5097 40.3049
|
| 81 |
+
S 51.5570 43.7402 40.3218
|
| 82 |
+
S 51.5748 43.9245 40.1785
|
| 83 |
+
S 51.5908 44.0620 40.0767
|
5hh4_ligand_2_658_dock/MCpath29.xyz
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
+
142
|
| 2 |
+
142
|
| 3 |
+
S 51.2857 43.7195 43.1202
|
| 4 |
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S 51.2375 43.6931 43.0526
|
| 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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S 51.4565 43.6104 42.5722
|
| 28 |
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| 29 |
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S 51.6438 43.6212 42.4525
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 53.3404 43.8179 42.3402
|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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S 53.5774 44.0862 42.3376
|
| 42 |
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S 53.3762 44.3422 42.1271
|
| 43 |
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S 53.2075 44.4578 41.9580
|
| 44 |
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S 53.0276 44.3890 41.7482
|
| 45 |
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S 52.8632 44.4426 41.4920
|
| 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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S 53.0591 44.8020 40.3527
|
| 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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S 53.4546 45.5084 40.2607
|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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S 53.6230 45.5079 39.5483
|
| 69 |
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S 53.5802 45.4629 39.3745
|
| 70 |
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S 53.7018 45.4837 39.3273
|
| 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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S 51.2969 46.3223 42.1310
|
| 125 |
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S 51.4971 46.4435 42.1878
|
| 126 |
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S 51.6569 46.4399 42.2145
|
| 127 |
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S 51.6869 46.3646 42.2501
|
| 128 |
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S 51.6353 46.3862 42.2998
|
| 129 |
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S 51.4378 46.4557 42.1192
|
| 130 |
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S 51.1927 46.4404 41.9449
|
| 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 50.9925 46.8081 39.8690
|
5hh4_ligand_2_658_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
+
61
|
| 2 |
+
61
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 51.7865 43.3645 42.3997
|
| 19 |
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S 51.8181 43.3057 42.5702
|
| 20 |
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S 51.9658 43.2920 42.5734
|
| 21 |
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S 51.9210 43.2856 42.5232
|
| 22 |
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S 51.8082 43.4000 42.5681
|
| 23 |
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S 51.7479 43.4354 42.4778
|
| 24 |
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S 51.7905 43.4406 42.5250
|
| 25 |
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S 51.7632 43.5386 42.5358
|
| 26 |
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S 51.7172 43.5879 42.5749
|
| 27 |
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S 51.6693 43.7161 42.6288
|
| 28 |
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S 51.6929 43.8040 42.6100
|
| 29 |
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S 51.6788 43.8233 42.7321
|
| 30 |
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S 51.5940 43.7574 42.7618
|
| 31 |
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S 51.6656 43.6840 42.6917
|
| 32 |
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S 51.6976 43.6852 42.6132
|
| 33 |
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S 51.7242 43.6714 42.4140
|
| 34 |
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S 51.7273 43.5618 42.4049
|
| 35 |
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|
| 36 |
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S 51.7360 43.5274 42.4375
|
| 37 |
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S 51.7488 43.3871 42.4114
|
| 38 |
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S 51.7073 43.3079 42.3013
|
| 39 |
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S 51.5447 43.3820 42.3347
|
| 40 |
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S 51.4765 43.4331 42.4119
|
| 41 |
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S 51.4242 43.4816 42.4419
|
| 42 |
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S 51.2715 43.4657 42.5930
|
| 43 |
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S 51.1833 43.5854 42.7738
|
| 44 |
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S 51.2764 43.6492 42.8014
|
| 45 |
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S 51.3314 43.7163 42.7531
|
| 46 |
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S 51.3240 43.6049 42.7301
|
| 47 |
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S 51.4160 43.5366 42.5406
|
| 48 |
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S 51.4011 43.6389 42.4751
|
| 49 |
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S 51.4412 43.7389 42.3984
|
| 50 |
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S 51.4326 43.7857 42.3958
|
| 51 |
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S 51.4513 43.8128 42.3701
|
| 52 |
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S 51.4267 43.8107 42.3063
|
| 53 |
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S 51.5722 43.7039 42.2353
|
| 54 |
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S 51.4967 43.6324 42.3122
|
| 55 |
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S 51.4327 43.6659 42.3629
|
| 56 |
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S 51.3525 43.5005 42.3477
|
| 57 |
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S 51.2457 43.4568 42.3506
|
| 58 |
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S 51.0967 43.3117 42.3664
|
| 59 |
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S 51.0512 43.1017 42.3038
|
| 60 |
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S 51.0572 43.0902 42.1490
|
| 61 |
+
S 50.7786 43.1149 41.9246
|
| 62 |
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S 50.2708 43.1590 41.4885
|
| 63 |
+
S 49.6526 43.2542 41.1235
|
5hh4_ligand_2_658_dock/MCpath30.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
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|
| 4 |
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| 5 |
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| 8 |
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| 9 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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S 51.5318 43.6950 42.5209
|
| 29 |
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S 51.3720 43.7179 42.5535
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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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S 52.9972 45.1699 40.9259
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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|
| 57 |
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|
| 58 |
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| 59 |
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|
| 60 |
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| 61 |
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| 62 |
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S 52.0526 44.3840 40.5460
|
| 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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S 52.3524 44.5989 39.1463
|
5hh4_ligand_2_658_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,70 @@
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|
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| 1 |
+
68
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| 2 |
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68
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| 8 |
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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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| 35 |
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| 36 |
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| 37 |
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|
| 38 |
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S 51.4011 44.9170 42.0966
|
| 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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| 51 |
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| 52 |
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| 53 |
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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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| 63 |
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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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5hh4_ligand_2_658_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,47 @@
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|
| 1 |
+
45
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45
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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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|
5hh4_ligand_2_658_dock/MCpath33.xyz
ADDED
|
@@ -0,0 +1,64 @@
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|
| 1 |
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62
|
| 2 |
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62
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| 3 |
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| 4 |
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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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| 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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S 48.2358 41.8120 44.5131
|
| 54 |
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S 47.9999 41.9354 44.7445
|
| 55 |
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S 47.8679 42.0034 44.8424
|
| 56 |
+
S 47.6950 41.9713 44.8445
|
| 57 |
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S 47.5812 41.8679 44.8298
|
| 58 |
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S 47.5730 41.7029 44.7534
|
| 59 |
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S 47.5582 41.5446 44.7196
|
| 60 |
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S 47.4513 41.5321 44.8317
|
| 61 |
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S 47.3767 41.3428 44.8947
|
| 62 |
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S 47.3779 41.2003 45.0007
|
| 63 |
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S 47.4005 41.0724 44.9396
|
| 64 |
+
S 47.5201 40.8814 44.9794
|
5hh4_ligand_2_658_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,82 @@
|
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|
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|
| 1 |
+
80
|
| 2 |
+
80
|
| 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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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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|
| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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S 52.5428 44.4509 39.6738
|
| 67 |
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S 52.5611 44.3477 39.7535
|
| 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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S 52.3288 44.6722 39.2591
|
| 82 |
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S 52.2830 44.7881 39.1249
|
5hh4_ligand_2_658_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,66 @@
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| 1 |
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64
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64
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| 18 |
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| 19 |
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| 20 |
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| 27 |
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| 28 |
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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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| 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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| 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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5hh4_ligand_2_658_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,87 @@
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|
| 1 |
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85
|
| 2 |
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85
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 13 |
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| 14 |
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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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| 40 |
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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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| 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 52.7049 44.4856 40.8711
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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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S 52.5126 44.2118 39.9361
|
| 73 |
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S 52.6214 44.3070 39.9184
|
| 74 |
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S 52.7832 44.4112 39.7756
|
| 75 |
+
S 52.8663 44.5409 39.5085
|
| 76 |
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S 52.7883 44.6660 39.3383
|
| 77 |
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S 52.5508 44.7270 39.1512
|
| 78 |
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S 52.6168 44.7513 39.1662
|
| 79 |
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|
| 80 |
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|
| 81 |
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S 52.8413 44.7848 39.2327
|
| 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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S 52.3470 44.9114 39.1722
|
| 87 |
+
S 52.3243 44.8727 39.1520
|
5hh4_ligand_2_658_dock/MCpath37.xyz
ADDED
|
@@ -0,0 +1,82 @@
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|
| 1 |
+
80
|
| 2 |
+
80
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 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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S 51.7687 43.6108 42.4983
|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 51.7904 43.6179 42.7212
|
| 29 |
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S 51.6412 43.7412 42.5521
|
| 30 |
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|
| 31 |
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|
| 32 |
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S 51.4678 43.7079 42.3904
|
| 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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S 52.3867 45.9717 40.6068
|
| 65 |
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S 52.4413 45.8557 40.4500
|
| 66 |
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|
| 67 |
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S 52.6317 45.9650 40.2281
|
| 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 52.1437 45.3610 39.4318
|
| 79 |
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|
| 80 |
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|
| 81 |
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S 52.1448 45.2889 39.2277
|
| 82 |
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S 52.1134 45.3806 39.0207
|
5hh4_ligand_2_658_dock/MCpath38.xyz
ADDED
|
@@ -0,0 +1,50 @@
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|
| 1 |
+
48
|
| 2 |
+
48
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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5hh4_ligand_2_658_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,50 @@
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|
| 1 |
+
48
|
| 2 |
+
48
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 51.2687 43.5325 42.1775
|
| 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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S 51.3706 43.6929 40.8618
|
| 37 |
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|
| 38 |
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S 51.4623 43.7868 40.6936
|
| 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 51.6649 44.5439 40.8618
|
| 46 |
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|
| 47 |
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S 51.7271 44.7486 40.6535
|
| 48 |
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S 51.6746 44.8734 40.5730
|
| 49 |
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S 51.6684 44.8791 40.4172
|
| 50 |
+
S 51.8653 44.9212 40.1481
|
5hh4_ligand_2_658_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
| 1 |
+
97
|
| 2 |
+
97
|
| 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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S 51.4158 43.3692 43.2403
|
| 13 |
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|
| 14 |
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S 51.4788 43.4966 43.2310
|
| 15 |
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S 51.3167 43.5786 43.3330
|
| 16 |
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S 51.2853 43.5372 43.3983
|
| 17 |
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S 51.3135 43.5402 43.4415
|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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|
| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 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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5hh4_ligand_2_658_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,42 @@
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|
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|
| 1 |
+
40
|
| 2 |
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40
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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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| 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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| 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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5hh4_ligand_2_658_dock/MCpath41.xyz
ADDED
|
@@ -0,0 +1,42 @@
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|
| 1 |
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40
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40
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| 10 |
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| 20 |
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| 21 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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5hh4_ligand_2_658_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,217 @@
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| 1 |
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215
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| 2 |
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215
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| 7 |
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| 8 |
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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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S 50.2953 43.8433 42.3279
|
| 38 |
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S 50.1936 43.8525 42.3190
|
| 39 |
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S 50.1892 43.7158 42.2548
|
| 40 |
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S 50.3905 43.6023 42.3387
|
| 41 |
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|
| 42 |
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| 217 |
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5hh4_ligand_2_658_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,72 @@
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70
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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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| 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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| 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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5hh4_ligand_2_658_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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94
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94
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5hh4_ligand_2_658_dock/MCpath45.xyz
ADDED
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@@ -0,0 +1,192 @@
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| 192 |
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5hh4_ligand_2_658_dock/MCpath46.xyz
ADDED
|
@@ -0,0 +1,151 @@
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5hh4_ligand_2_658_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,49 @@
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| 1 |
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47
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47
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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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| 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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5hh4_ligand_2_658_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,86 @@
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|
|
|
|
|
|
| 1 |
+
84
|
| 2 |
+
84
|
| 3 |
+
S 51.0652 43.1143 42.7577
|
| 4 |
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S 51.1133 43.1186 42.7775
|
| 5 |
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S 51.1167 43.1911 42.7581
|
| 6 |
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S 51.0885 43.3807 42.8570
|
| 7 |
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S 51.1297 43.4109 42.9173
|
| 8 |
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S 51.2617 43.4033 42.8704
|
| 9 |
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S 51.2752 43.4455 42.7664
|
| 10 |
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S 51.2295 43.4375 42.6807
|
| 11 |
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S 51.1840 43.5063 42.6876
|
| 12 |
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S 51.2275 43.5527 42.7130
|
| 13 |
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S 51.1919 43.5735 42.7351
|
| 14 |
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S 51.1511 43.6273 42.6082
|
| 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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S 51.6081 43.7500 42.5196
|
| 21 |
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S 51.6756 43.7215 42.4754
|
| 22 |
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S 51.7250 43.7365 42.4790
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| 23 |
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S 51.6030 43.7264 42.5263
|
| 24 |
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S 51.5126 43.5684 42.6245
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| 25 |
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S 51.4309 43.4125 42.5766
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| 26 |
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S 51.4583 43.3357 42.6054
|
| 27 |
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S 51.5188 43.2451 42.6966
|
| 28 |
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S 51.4628 43.1923 42.6572
|
| 29 |
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S 51.4819 43.2842 42.6643
|
| 30 |
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S 51.5275 43.2823 42.5808
|
| 31 |
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S 51.6636 43.3028 42.6112
|
| 32 |
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|
| 33 |
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S 51.6789 43.4865 42.5546
|
| 34 |
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S 51.6922 43.4621 42.4286
|
| 35 |
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S 51.7492 43.4794 42.2663
|
| 36 |
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S 51.7632 43.6533 42.1376
|
| 37 |
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S 51.6905 43.7727 42.1176
|
| 38 |
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S 51.6888 43.7513 42.1941
|
| 39 |
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S 51.6912 43.5766 42.1293
|
| 40 |
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S 51.6516 43.5522 42.1581
|
| 41 |
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S 51.5509 43.6432 42.1636
|
| 42 |
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S 51.5538 43.7162 42.2298
|
| 43 |
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S 51.5456 43.8390 42.1426
|
| 44 |
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S 51.5613 43.8248 42.2009
|
| 45 |
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|
| 46 |
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|
| 47 |
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S 51.3980 43.7315 42.5484
|
| 48 |
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S 51.4610 43.6567 42.6683
|
| 49 |
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S 51.4907 43.5012 42.7266
|
| 50 |
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S 51.5738 43.3165 42.7281
|
| 51 |
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S 51.5263 43.1436 42.7980
|
| 52 |
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S 51.5140 43.0817 42.9041
|
| 53 |
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S 51.5144 43.1296 42.9976
|
| 54 |
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S 51.6391 43.2289 42.9226
|
| 55 |
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S 51.6287 43.3938 42.8278
|
| 56 |
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S 51.6809 43.5307 42.7127
|
| 57 |
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S 51.7508 43.6658 42.5860
|
| 58 |
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S 51.8449 43.7096 42.4783
|
| 59 |
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S 51.8238 43.7747 42.4113
|
| 60 |
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S 51.6204 43.6449 42.3524
|
| 61 |
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S 51.4852 43.5513 42.3577
|
| 62 |
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S 51.5187 43.6125 42.2959
|
| 63 |
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S 51.3511 43.7691 42.0777
|
| 64 |
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S 51.2270 43.7329 41.7795
|
| 65 |
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S 51.3022 43.7132 41.2850
|
| 66 |
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S 51.4610 43.7079 40.8323
|
| 67 |
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S 51.4634 43.7355 40.4947
|
| 68 |
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S 51.5392 43.8570 40.3233
|
| 69 |
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S 51.6904 43.9386 40.3249
|
| 70 |
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S 51.6336 43.9277 40.3763
|
| 71 |
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S 51.5161 43.9541 40.4609
|
| 72 |
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S 51.4532 44.0038 40.6059
|
| 73 |
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S 51.4657 44.2083 40.7636
|
| 74 |
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S 51.4413 44.3648 40.8448
|
| 75 |
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S 51.4575 44.5281 40.8794
|
| 76 |
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S 51.4180 44.5963 41.0026
|
| 77 |
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S 51.4212 44.6609 41.1144
|
| 78 |
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S 51.4516 44.6847 41.0212
|
| 79 |
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S 51.4581 44.7446 41.0252
|
| 80 |
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S 51.4958 45.0688 40.8543
|
| 81 |
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S 51.5446 45.3641 40.6238
|
| 82 |
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S 51.6628 45.5215 40.3796
|
| 83 |
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S 51.8882 45.5614 40.3473
|
| 84 |
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S 51.9493 45.7046 40.2984
|
| 85 |
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S 51.8159 45.8454 40.2249
|
| 86 |
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S 51.6488 46.0196 40.1282
|
5hh4_ligand_2_658_dock/MCpath49.xyz
ADDED
|
@@ -0,0 +1,70 @@
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
| 1 |
+
68
|
| 2 |
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68
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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S 51.1705 43.3912 42.2331
|
| 25 |
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S 51.2209 43.2330 42.1596
|
| 26 |
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S 51.3400 43.2908 42.1280
|
| 27 |
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S 51.4542 43.3827 42.2356
|
| 28 |
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S 51.6288 43.4494 42.1484
|
| 29 |
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S 51.8365 43.4862 41.9691
|
| 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 51.5974 43.2219 40.4081
|
| 39 |
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S 51.5602 43.2562 40.4791
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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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| 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 51.4740 43.5235 40.7913
|
| 53 |
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| 54 |
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S 51.6233 43.6910 40.6020
|
| 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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5hh4_ligand_2_658_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,122 @@
|
|
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|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
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|
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|
|
|
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|
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|
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|
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|
| 1 |
+
120
|
| 2 |
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120
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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S 53.2698 44.7304 41.3196
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| 50 |
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S 53.2865 44.5370 41.4020
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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S 53.1124 44.5131 41.7634
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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 53.4007 45.1157 41.3966
|
| 69 |
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S 53.3184 45.2890 41.2134
|
| 70 |
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| 93 |
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| 94 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 114 |
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| 121 |
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| 122 |
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5hh4_ligand_2_658_dock/MCpath50.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 40 |
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| 41 |
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| 58 |
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| 59 |
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5hh4_ligand_2_658_dock/MCpath6.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
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111
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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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| 103 |
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|
| 105 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 112 |
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|
| 113 |
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5hh4_ligand_2_658_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,34 @@
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| 1 |
+
32
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| 2 |
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32
|
| 3 |
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| 4 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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S 51.3127 43.4028 42.5773
|
| 17 |
+
S 51.2104 43.3286 42.5872
|
| 18 |
+
S 51.2277 43.3066 42.4976
|
| 19 |
+
S 51.2685 43.3930 42.3787
|
| 20 |
+
S 51.2962 43.5610 42.3520
|
| 21 |
+
S 51.2423 43.5529 42.4126
|
| 22 |
+
S 51.1859 43.4395 42.2540
|
| 23 |
+
S 51.3101 43.4142 42.0862
|
| 24 |
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S 51.5388 43.3307 41.8412
|
| 25 |
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S 51.6177 43.3645 41.6290
|
| 26 |
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S 51.6285 43.3785 41.5165
|
| 27 |
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S 51.5766 43.3202 41.4358
|
| 28 |
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S 51.5206 43.2898 41.2753
|
| 29 |
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S 51.3997 43.4043 41.0656
|
| 30 |
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S 51.3700 43.5287 40.9717
|
| 31 |
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S 51.3114 43.6660 40.8458
|
| 32 |
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S 51.2411 43.6448 40.7376
|
| 33 |
+
S 51.0729 43.5288 40.6961
|
| 34 |
+
S 50.8404 43.5562 40.6444
|
5hh4_ligand_2_658_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,108 @@
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| 1 |
+
106
|
| 2 |
+
106
|
| 3 |
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S 51.2426 43.4739 42.5499
|
| 4 |
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| 5 |
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|
| 6 |
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| 7 |
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|
| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 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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|