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- .gitattributes +50 -0
- 1hiv_ligand_b355_782_dock/MCpath1.xyz +243 -0
- 1hiv_ligand_b355_782_dock/MCpath10.xyz +392 -0
- 1hiv_ligand_b355_782_dock/MCpath11.xyz +93 -0
- 1hiv_ligand_b355_782_dock/MCpath12.xyz +191 -0
- 1hiv_ligand_b355_782_dock/MCpath13.xyz +89 -0
- 1hiv_ligand_b355_782_dock/MCpath14.xyz +0 -0
- 1hiv_ligand_b355_782_dock/MCpath15.xyz +188 -0
- 1hiv_ligand_b355_782_dock/MCpath16.xyz +251 -0
- 1hiv_ligand_b355_782_dock/MCpath17.xyz +268 -0
- 1hiv_ligand_b355_782_dock/MCpath18.xyz +86 -0
- 1hiv_ligand_b355_782_dock/MCpath19.xyz +708 -0
- 1hiv_ligand_b355_782_dock/MCpath2.xyz +186 -0
- 1hiv_ligand_b355_782_dock/MCpath20.xyz +322 -0
- 1hiv_ligand_b355_782_dock/MCpath21.xyz +266 -0
- 1hiv_ligand_b355_782_dock/MCpath22.xyz +284 -0
- 1hiv_ligand_b355_782_dock/MCpath23.xyz +556 -0
- 1hiv_ligand_b355_782_dock/MCpath24.xyz +1384 -0
- 1hiv_ligand_b355_782_dock/MCpath25.xyz +402 -0
- 1hiv_ligand_b355_782_dock/MCpath26.xyz +177 -0
- 1hiv_ligand_b355_782_dock/MCpath27.xyz +172 -0
- 1hiv_ligand_b355_782_dock/MCpath28.xyz +155 -0
- 1hiv_ligand_b355_782_dock/MCpath29.xyz +1178 -0
- 1hiv_ligand_b355_782_dock/MCpath3.xyz +179 -0
- 1hiv_ligand_b355_782_dock/MCpath30.xyz +502 -0
- 1hiv_ligand_b355_782_dock/MCpath31.xyz +95 -0
- 1hiv_ligand_b355_782_dock/MCpath32.xyz +516 -0
- 1hiv_ligand_b355_782_dock/MCpath33.xyz +156 -0
- 1hiv_ligand_b355_782_dock/MCpath34.xyz +229 -0
- 1hiv_ligand_b355_782_dock/MCpath35.xyz +100 -0
- 1hiv_ligand_b355_782_dock/MCpath36.xyz +174 -0
- 1hiv_ligand_b355_782_dock/MCpath37.xyz +520 -0
- 1hiv_ligand_b355_782_dock/MCpath38.xyz +289 -0
- 1hiv_ligand_b355_782_dock/MCpath39.xyz +98 -0
- 1hiv_ligand_b355_782_dock/MCpath4.xyz +1052 -0
- 1hiv_ligand_b355_782_dock/MCpath40.xyz +400 -0
- 1hiv_ligand_b355_782_dock/MCpath41.xyz +1072 -0
- 1hiv_ligand_b355_782_dock/MCpath42.xyz +113 -0
- 1hiv_ligand_b355_782_dock/MCpath43.xyz +698 -0
- 1hiv_ligand_b355_782_dock/MCpath44.xyz +139 -0
- 1hiv_ligand_b355_782_dock/MCpath45.xyz +172 -0
- 1hiv_ligand_b355_782_dock/MCpath46.xyz +87 -0
- 1hiv_ligand_b355_782_dock/MCpath47.xyz +184 -0
- 1hiv_ligand_b355_782_dock/MCpath48.xyz +139 -0
- 1hiv_ligand_b355_782_dock/MCpath49.xyz +155 -0
- 1hiv_ligand_b355_782_dock/MCpath5.xyz +668 -0
- 1hiv_ligand_b355_782_dock/MCpath50.xyz +619 -0
- 1hiv_ligand_b355_782_dock/MCpath6.xyz +85 -0
- 1hiv_ligand_b355_782_dock/MCpath7.xyz +79 -0
- 1hiv_ligand_b355_782_dock/MCpath8.xyz +113 -0
.gitattributes
CHANGED
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| 45 |
1eby_ligand_native_769/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1eby_ligand_native_769/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1eby_ligand_native_769/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1eby_ligand_native_769/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1eby_ligand_native_769/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1eby_ligand_native_769/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1hiv_ligand_b355_782_dock/MCpath1.xyz
ADDED
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| 243 |
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|
1hiv_ligand_b355_782_dock/MCpath10.xyz
ADDED
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| 1 |
+
390
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| 2 |
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390
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| 3 |
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| 307 |
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| 308 |
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| 309 |
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| 310 |
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| 311 |
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| 312 |
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| 314 |
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| 315 |
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| 316 |
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| 317 |
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| 318 |
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| 319 |
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| 320 |
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| 323 |
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| 324 |
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| 392 |
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1hiv_ligand_b355_782_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,93 @@
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| 1 |
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91
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| 48 |
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| 50 |
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| 51 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 75 |
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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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| 93 |
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1hiv_ligand_b355_782_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,191 @@
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| 1 |
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189
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| 2 |
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189
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| 3 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 32 |
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| 33 |
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| 35 |
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|
| 191 |
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|
1hiv_ligand_b355_782_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
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87
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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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| 39 |
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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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|
| 58 |
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|
| 59 |
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|
| 60 |
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S 52.6860 42.4543 40.4250
|
| 61 |
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|
| 62 |
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S 52.6043 42.5452 40.5425
|
| 63 |
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S 52.5320 42.5627 40.5065
|
| 64 |
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S 52.4552 42.5213 40.4590
|
| 65 |
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|
| 66 |
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S 52.4211 42.3946 40.6028
|
| 67 |
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S 52.3657 42.3741 40.5773
|
| 68 |
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S 52.3412 42.4157 40.4509
|
| 69 |
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S 52.3453 42.4562 40.4162
|
| 70 |
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S 52.3647 42.4684 40.5104
|
| 71 |
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S 52.3799 42.4766 40.5253
|
| 72 |
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S 52.3732 42.5075 40.4884
|
| 73 |
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S 52.4179 42.5131 40.4888
|
| 74 |
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S 52.5332 42.4737 40.5381
|
| 75 |
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S 52.5627 42.4280 40.5249
|
| 76 |
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S 52.5263 42.4488 40.5089
|
| 77 |
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S 52.5104 42.5722 40.5105
|
| 78 |
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S 52.4685 42.7420 40.4806
|
| 79 |
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S 52.3833 42.8938 40.4633
|
| 80 |
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S 52.4084 43.1263 40.5686
|
| 81 |
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S 52.4721 43.6286 40.6946
|
| 82 |
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S 52.5227 44.2054 40.6624
|
| 83 |
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S 52.5213 44.6068 40.5894
|
| 84 |
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S 52.4245 44.8604 40.5539
|
| 85 |
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S 52.2808 44.9682 40.5661
|
| 86 |
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|
| 87 |
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S 52.2213 44.7569 40.5628
|
| 88 |
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S 52.2522 44.7789 40.5741
|
| 89 |
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S 52.3546 44.9047 40.6154
|
1hiv_ligand_b355_782_dock/MCpath14.xyz
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
1hiv_ligand_b355_782_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,188 @@
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|
| 1 |
+
186
|
| 2 |
+
186
|
| 3 |
+
S 52.6226 42.2792 40.5087
|
| 4 |
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S 52.6582 42.2458 40.6008
|
| 5 |
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S 52.6866 42.1971 40.6367
|
| 6 |
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S 52.6611 42.1898 40.6034
|
| 7 |
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S 52.5618 42.2165 40.5758
|
| 8 |
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S 52.5220 42.2767 40.7065
|
| 9 |
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S 52.4671 42.4030 40.7383
|
| 10 |
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S 52.3936 42.4578 40.7383
|
| 11 |
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S 52.3598 42.4710 40.6470
|
| 12 |
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S 52.4588 42.4293 40.5982
|
| 13 |
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S 52.5607 42.3937 40.6107
|
| 14 |
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S 52.6070 42.3347 40.5894
|
| 15 |
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S 52.6310 42.3002 40.6365
|
| 16 |
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S 52.5996 42.3111 40.6929
|
| 17 |
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S 52.5816 42.3523 40.7168
|
| 18 |
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S 52.4921 42.3634 40.6630
|
| 19 |
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S 52.3509 42.3293 40.6302
|
| 20 |
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S 52.2109 42.3685 40.5458
|
| 21 |
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S 52.1364 42.4833 40.4523
|
| 22 |
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S 52.1118 42.5759 40.3323
|
| 23 |
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S 52.1610 42.6376 40.3402
|
| 24 |
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S 52.2566 42.7238 40.3245
|
| 25 |
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S 52.3116 42.8106 40.3657
|
| 26 |
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S 52.3598 42.7602 40.4461
|
| 27 |
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S 52.3789 42.6549 40.4519
|
| 28 |
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S 52.4203 42.5703 40.4639
|
| 29 |
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S 52.5535 42.4954 40.5332
|
| 30 |
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S 52.6346 42.4892 40.5620
|
| 31 |
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S 52.5893 42.4950 40.6693
|
| 32 |
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S 52.5708 42.5192 40.7550
|
| 33 |
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S 52.5928 42.5944 40.7867
|
| 34 |
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S 52.5762 42.7376 40.7654
|
| 35 |
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S 52.5006 42.8596 40.6952
|
| 36 |
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S 52.4287 42.8919 40.5642
|
| 37 |
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S 52.4759 42.9728 40.4230
|
| 38 |
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S 52.5512 43.1734 40.3589
|
| 39 |
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S 52.5447 43.3382 40.3754
|
| 40 |
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S 52.4293 43.5000 40.4739
|
| 41 |
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S 52.3456 43.6278 40.5570
|
| 42 |
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S 52.3507 43.8246 40.6554
|
| 43 |
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S 52.4382 44.0666 40.7200
|
| 44 |
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S 52.4747 44.2114 40.7213
|
| 45 |
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S 52.4815 44.2436 40.7929
|
| 46 |
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S 52.4302 44.1257 40.9659
|
| 47 |
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S 52.4536 44.0284 41.1044
|
| 48 |
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S 52.3944 43.9534 41.1731
|
| 49 |
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S 52.3299 43.8730 41.2483
|
| 50 |
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S 52.2567 43.7800 41.4888
|
| 51 |
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S 52.1971 43.6640 41.7571
|
| 52 |
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S 52.1837 43.6376 41.9963
|
| 53 |
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S 52.1895 43.5779 42.1747
|
| 54 |
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S 52.1601 43.4377 42.2128
|
| 55 |
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S 52.0799 43.3519 42.3073
|
| 56 |
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S 52.0480 43.2312 42.4068
|
| 57 |
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S 52.0614 43.0231 42.4039
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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 51.8906 42.2508 41.9112
|
| 63 |
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S 51.7682 42.2807 41.8827
|
| 64 |
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S 51.6030 42.3112 41.9344
|
| 65 |
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S 51.4519 42.3125 41.8626
|
| 66 |
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S 51.3944 42.2753 41.8105
|
| 67 |
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S 51.3328 42.2227 41.7965
|
| 68 |
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S 51.3006 42.1985 41.7422
|
| 69 |
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S 51.2174 42.1695 41.7771
|
| 70 |
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S 51.0887 42.1629 41.8852
|
| 71 |
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S 51.0637 42.1396 41.9305
|
| 72 |
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S 51.0512 42.1269 41.9482
|
| 73 |
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S 51.0356 42.1311 41.8942
|
| 74 |
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S 51.1163 42.1325 41.8133
|
| 75 |
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S 51.2487 42.1723 41.7863
|
| 76 |
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S 51.4103 42.1810 41.7477
|
| 77 |
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S 51.4977 42.2305 41.6863
|
| 78 |
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S 51.4826 42.2167 41.6219
|
| 79 |
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S 51.4078 42.1912 41.6270
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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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S 51.3694 42.3713 41.7355
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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|
| 92 |
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|
| 93 |
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S 50.9850 42.5903 41.6020
|
| 94 |
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|
| 95 |
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S 50.7653 42.7045 41.5522
|
| 96 |
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S 50.6689 42.7102 41.5412
|
| 97 |
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S 50.5948 42.7406 41.5005
|
| 98 |
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S 50.5119 42.7402 41.4029
|
| 99 |
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S 50.4554 42.6993 41.3078
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| 100 |
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S 50.4388 42.6502 41.2388
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| 101 |
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S 50.4574 42.6136 41.1606
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| 102 |
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|
| 103 |
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|
| 104 |
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|
| 105 |
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S 50.2901 42.6206 41.3517
|
| 106 |
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S 50.3354 42.6119 41.3507
|
| 107 |
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S 50.3916 42.6174 41.2965
|
| 108 |
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S 50.4061 42.5836 41.2818
|
| 109 |
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S 50.3004 42.5532 41.3096
|
| 110 |
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S 50.1149 42.4908 41.3017
|
| 111 |
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S 49.9385 42.3831 41.3006
|
| 112 |
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S 49.9028 42.2898 41.3036
|
| 113 |
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S 50.0298 42.2792 41.3218
|
| 114 |
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|
| 115 |
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S 50.1183 42.3405 41.3900
|
| 116 |
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S 50.1736 42.4434 41.3871
|
| 117 |
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S 50.1966 42.6273 41.3692
|
| 118 |
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S 50.1720 42.7640 41.2836
|
| 119 |
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S 50.0975 42.8644 41.1804
|
| 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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S 49.5297 42.5142 41.3798
|
| 126 |
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S 49.4887 42.4674 41.5688
|
| 127 |
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S 49.4705 42.3563 41.7657
|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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S 49.1670 42.5207 41.5260
|
| 147 |
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S 49.2027 42.4740 41.4314
|
| 148 |
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S 49.2418 42.4575 41.4457
|
| 149 |
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S 49.2847 42.3598 41.5244
|
| 150 |
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S 49.2708 42.2868 41.5559
|
| 151 |
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S 49.2314 42.2563 41.5521
|
| 152 |
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S 49.2522 42.3216 41.4813
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| 153 |
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|
| 154 |
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S 49.1574 42.5594 41.5237
|
| 155 |
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S 49.0710 42.5724 41.5568
|
| 156 |
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S 49.0348 42.5212 41.5897
|
| 157 |
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S 49.0258 42.4879 41.6476
|
| 158 |
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|
| 159 |
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S 49.0026 42.6594 41.7890
|
| 160 |
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|
| 161 |
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S 48.8213 42.7982 41.6287
|
| 162 |
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S 48.6925 42.7485 41.6586
|
| 163 |
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|
| 164 |
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|
| 165 |
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S 48.3740 42.8097 41.6169
|
| 166 |
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S 48.1405 42.9291 41.6667
|
| 167 |
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S 47.9861 43.1077 41.8078
|
| 168 |
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S 47.9921 43.1798 41.9434
|
| 169 |
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S 48.1385 43.2642 41.9527
|
| 170 |
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S 48.2919 43.4657 41.8685
|
| 171 |
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S 48.4180 43.7536 41.8697
|
| 172 |
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|
| 173 |
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|
| 174 |
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|
| 175 |
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| 176 |
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|
| 177 |
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|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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S 51.3197 44.9108 41.8035
|
1hiv_ligand_b355_782_dock/MCpath16.xyz
ADDED
|
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|
| 1 |
+
249
|
| 2 |
+
249
|
| 3 |
+
S 52.4945 42.2808 40.5558
|
| 4 |
+
S 52.4683 42.3335 40.6334
|
| 5 |
+
S 52.4883 42.4032 40.7060
|
| 6 |
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S 52.5125 42.4311 40.8014
|
| 7 |
+
S 52.5148 42.5065 40.7859
|
| 8 |
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S 52.4840 42.5715 40.6564
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| 9 |
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|
1hiv_ligand_b355_782_dock/MCpath17.xyz
ADDED
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| 1 |
+
266
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| 2 |
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266
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| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 56 |
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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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| 86 |
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| 87 |
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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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| 106 |
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| 109 |
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| 110 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 123 |
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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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| 136 |
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| 137 |
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| 139 |
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| 140 |
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| 159 |
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| 216 |
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| 217 |
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| 218 |
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S 52.6154 42.5973 40.5880
|
| 219 |
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|
| 220 |
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S 52.5552 42.5679 40.7090
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| 221 |
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S 52.5415 42.5936 40.6670
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| 222 |
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| 223 |
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| 224 |
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| 225 |
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| 226 |
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|
| 227 |
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| 228 |
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|
| 229 |
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S 52.4126 42.4926 40.2055
|
| 230 |
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S 52.4268 42.4909 40.1700
|
| 231 |
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S 52.4461 42.4089 40.2532
|
| 232 |
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|
| 233 |
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| 234 |
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| 235 |
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|
| 236 |
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S 52.4778 42.4731 40.7437
|
| 237 |
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S 52.4376 42.5172 40.8537
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| 238 |
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S 52.3892 42.4405 40.9216
|
| 239 |
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S 52.3683 42.3443 40.8773
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| 240 |
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S 52.3625 42.2425 40.8809
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| 241 |
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S 52.3972 42.1968 40.8560
|
| 242 |
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|
| 243 |
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|
| 244 |
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|
| 245 |
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S 52.5006 42.1932 40.5784
|
| 246 |
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S 52.4565 42.1732 40.5086
|
| 247 |
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S 52.3985 42.1534 40.4333
|
| 248 |
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S 52.4167 42.2111 40.3751
|
| 249 |
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S 52.4698 42.2855 40.3113
|
| 250 |
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S 52.4961 42.3370 40.3322
|
| 251 |
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S 52.4998 42.3993 40.2997
|
| 252 |
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S 52.4660 42.5064 40.3466
|
| 253 |
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S 52.4293 42.4997 40.4316
|
| 254 |
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S 52.3706 42.4909 40.4731
|
| 255 |
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|
| 256 |
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|
| 257 |
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S 52.2864 42.6552 40.2294
|
| 258 |
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S 52.3040 42.6242 40.2270
|
| 259 |
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S 52.3394 42.5633 40.3000
|
| 260 |
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S 52.4134 42.5467 40.3429
|
| 261 |
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S 52.4707 42.5197 40.3484
|
| 262 |
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S 52.4992 42.5995 40.3646
|
| 263 |
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|
| 264 |
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S 52.5089 42.7789 40.4531
|
| 265 |
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S 52.5052 42.8949 40.4977
|
| 266 |
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S 52.4889 43.2949 40.5166
|
| 267 |
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S 52.4662 44.6690 40.4997
|
| 268 |
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S 52.4483 45.6407 40.4798
|
1hiv_ligand_b355_782_dock/MCpath18.xyz
ADDED
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|
| 1 |
+
84
|
| 2 |
+
84
|
| 3 |
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S 52.6243 42.2564 40.4704
|
| 4 |
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S 52.5428 42.2958 40.4556
|
| 5 |
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S 52.5254 42.3426 40.5482
|
| 6 |
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S 52.5052 42.4133 40.6479
|
| 7 |
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S 52.4456 42.4930 40.6355
|
| 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 52.4766 42.5786 40.5078
|
| 21 |
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S 52.4178 42.6225 40.5554
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| 22 |
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S 52.3045 42.6313 40.5987
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| 23 |
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S 52.2409 42.5499 40.6181
|
| 24 |
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S 52.2350 42.5346 40.6626
|
| 25 |
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S 52.2123 42.5397 40.6436
|
| 26 |
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S 52.2228 42.5302 40.7000
|
| 27 |
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S 52.3027 42.5685 40.8150
|
| 28 |
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S 52.3591 42.6170 40.9639
|
| 29 |
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S 52.4418 42.6224 41.0537
|
| 30 |
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S 52.5025 42.6767 41.1381
|
| 31 |
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S 52.5733 42.6566 41.2759
|
| 32 |
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S 52.5677 42.6298 41.4170
|
| 33 |
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S 52.5516 42.5413 41.4778
|
| 34 |
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S 52.5610 42.4795 41.4950
|
| 35 |
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S 52.5100 42.4040 41.5549
|
| 36 |
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S 52.4402 42.3846 41.5905
|
| 37 |
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S 52.3586 42.5420 41.6681
|
| 38 |
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S 52.2236 42.7100 41.7211
|
| 39 |
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S 52.1758 42.7900 41.7821
|
| 40 |
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S 52.2226 42.9123 41.8246
|
| 41 |
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S 52.2056 43.0531 41.8221
|
| 42 |
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S 52.2175 43.3495 41.7926
|
| 43 |
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S 52.2415 43.6774 41.7535
|
| 44 |
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S 52.2617 43.8893 41.7392
|
| 45 |
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S 52.2145 44.0447 41.7265
|
| 46 |
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S 52.3031 44.1556 41.6148
|
| 47 |
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S 52.4457 44.1684 41.4958
|
| 48 |
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S 52.4390 44.1033 41.4705
|
| 49 |
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S 52.3989 44.0508 41.3734
|
| 50 |
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S 52.3457 43.9956 41.3110
|
| 51 |
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S 52.3088 43.8883 41.2628
|
| 52 |
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S 52.2490 43.7950 41.3155
|
| 53 |
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S 52.2066 43.7406 41.3853
|
| 54 |
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S 52.2198 43.6745 41.4046
|
| 55 |
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S 52.3031 43.7149 41.4240
|
| 56 |
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S 52.4331 43.7770 41.4293
|
| 57 |
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S 52.5904 43.7908 41.5286
|
| 58 |
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S 52.6655 43.8571 41.6637
|
| 59 |
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S 52.6744 43.9943 41.6926
|
| 60 |
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S 52.6379 44.1076 41.5729
|
| 61 |
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S 52.6571 44.2113 41.4728
|
| 62 |
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S 52.6810 44.2829 41.5031
|
| 63 |
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S 52.6955 44.3452 41.4704
|
| 64 |
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S 52.5857 44.4212 41.3980
|
| 65 |
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S 52.4814 44.4162 41.3737
|
| 66 |
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S 52.4611 44.4581 41.3093
|
| 67 |
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S 52.4746 44.4533 41.2373
|
| 68 |
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S 52.4954 44.3696 41.2765
|
| 69 |
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S 52.5881 44.3222 41.3810
|
| 70 |
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S 52.6950 44.3597 41.4719
|
| 71 |
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S 52.7039 44.3908 41.4528
|
| 72 |
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S 52.6422 44.4124 41.4071
|
| 73 |
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S 52.6214 44.4397 41.3772
|
| 74 |
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S 52.5989 44.5212 41.3894
|
| 75 |
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S 52.5564 44.6248 41.4416
|
| 76 |
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S 52.4893 44.7412 41.5147
|
| 77 |
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S 52.4183 44.7407 41.5864
|
| 78 |
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S 52.3516 44.7072 41.6089
|
| 79 |
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S 52.4128 44.6804 41.5589
|
| 80 |
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S 52.4085 44.6742 41.5238
|
| 81 |
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S 52.3798 44.6582 41.5452
|
| 82 |
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S 52.3497 44.7085 41.5425
|
| 83 |
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S 52.3905 44.7275 41.5417
|
| 84 |
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S 52.4282 44.7542 41.5255
|
| 85 |
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S 52.5037 44.8261 41.5696
|
| 86 |
+
S 52.5725 44.8992 41.6199
|
1hiv_ligand_b355_782_dock/MCpath19.xyz
ADDED
|
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| 1 |
+
706
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| 2 |
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706
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| 3 |
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| 4 |
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1hiv_ligand_b355_782_dock/MCpath2.xyz
ADDED
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@@ -0,0 +1,186 @@
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184
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1hiv_ligand_b355_782_dock/MCpath20.xyz
ADDED
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1hiv_ligand_b355_782_dock/MCpath21.xyz
ADDED
|
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| 1 |
+
264
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| 2 |
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264
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| 3 |
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| 4 |
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| 14 |
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| 19 |
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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 52.3598 42.2837 40.5306
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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 52.6259 42.4340 40.5038
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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 52.7538 42.6183 40.4200
|
| 39 |
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S 52.8953 42.6746 40.4401
|
| 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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S 53.7889 42.1340 40.4518
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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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S 53.8536 42.2794 40.5475
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| 59 |
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|
| 60 |
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1hiv_ligand_b355_782_dock/MCpath22.xyz
ADDED
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| 1 |
+
282
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| 2 |
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282
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| 3 |
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S 52.4188 42.3094 40.5315
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| 4 |
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| 8 |
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| 9 |
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|
1hiv_ligand_b355_782_dock/MCpath23.xyz
ADDED
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|
| 1 |
+
554
|
| 2 |
+
554
|
| 3 |
+
S 52.3881 42.3500 40.5514
|
| 4 |
+
S 52.4481 42.3651 40.6229
|
| 5 |
+
S 52.4565 42.4053 40.6610
|
| 6 |
+
S 52.4478 42.4610 40.6395
|
| 7 |
+
S 52.4474 42.5475 40.6344
|
| 8 |
+
S 52.3786 42.6253 40.7096
|
| 9 |
+
S 52.2976 42.6173 40.7400
|
| 10 |
+
S 52.3030 42.5932 40.7100
|
| 11 |
+
S 52.2900 42.5310 40.6858
|
| 12 |
+
S 52.2323 42.4420 40.6345
|
| 13 |
+
S 52.2413 42.3203 40.6520
|
| 14 |
+
S 52.3645 42.2512 40.6908
|
| 15 |
+
S 52.4499 42.2448 40.7017
|
| 16 |
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S 52.4965 42.2229 40.7086
|
| 17 |
+
S 52.5098 42.2592 40.6773
|
| 18 |
+
S 52.4764 42.3486 40.6222
|
| 19 |
+
S 52.3995 42.4030 40.5286
|
| 20 |
+
S 52.4256 42.4132 40.5276
|
| 21 |
+
S 52.4843 42.4173 40.5332
|
| 22 |
+
S 52.5322 42.3838 40.5301
|
| 23 |
+
S 52.5749 42.3618 40.5145
|
| 24 |
+
S 52.5672 42.3451 40.5088
|
| 25 |
+
S 52.5053 42.3925 40.4658
|
| 26 |
+
S 52.4254 42.4614 40.4617
|
| 27 |
+
S 52.3777 42.5059 40.5126
|
| 28 |
+
S 52.3413 42.5136 40.5717
|
| 29 |
+
S 52.2994 42.4532 40.5967
|
| 30 |
+
S 52.3254 42.4272 40.5883
|
| 31 |
+
S 52.3794 42.4195 40.5142
|
| 32 |
+
S 52.5050 42.3788 40.5378
|
| 33 |
+
S 52.6168 42.3205 40.5284
|
| 34 |
+
S 52.7271 42.3032 40.3906
|
| 35 |
+
S 52.8239 42.3343 40.2575
|
| 36 |
+
S 52.8879 42.3434 40.2253
|
| 37 |
+
S 52.8249 42.3506 40.2166
|
| 38 |
+
S 52.6635 42.3929 40.3432
|
| 39 |
+
S 52.5204 42.4177 40.5247
|
| 40 |
+
S 52.4431 42.4633 40.6701
|
| 41 |
+
S 52.4311 42.5550 40.7092
|
| 42 |
+
S 52.4349 42.5514 40.6156
|
| 43 |
+
S 52.4907 42.4810 40.5291
|
| 44 |
+
S 52.5329 42.4370 40.5071
|
| 45 |
+
S 52.5560 42.4587 40.4821
|
| 46 |
+
S 52.5772 42.5501 40.5362
|
| 47 |
+
S 52.5804 42.6285 40.5782
|
| 48 |
+
S 52.5779 42.6958 40.5788
|
| 49 |
+
S 52.5466 42.7898 40.4931
|
| 50 |
+
S 52.5211 42.8110 40.3631
|
| 51 |
+
S 52.5301 42.7364 40.3355
|
| 52 |
+
S 52.5535 42.6135 40.2994
|
| 53 |
+
S 52.5735 42.5359 40.3389
|
| 54 |
+
S 52.5543 42.4848 40.3582
|
| 55 |
+
S 52.5383 42.4775 40.3932
|
| 56 |
+
S 52.4888 42.4463 40.4329
|
| 57 |
+
S 52.4315 42.4003 40.5299
|
| 58 |
+
S 52.3799 42.4349 40.4915
|
| 59 |
+
S 52.3625 42.6196 40.4251
|
| 60 |
+
S 52.3434 42.7773 40.4401
|
| 61 |
+
S 52.3807 42.7543 40.6049
|
| 62 |
+
S 52.4255 42.7222 40.7360
|
| 63 |
+
S 52.4757 42.6964 40.8002
|
| 64 |
+
S 52.5460 42.6363 40.7641
|
| 65 |
+
S 52.5987 42.5778 40.7475
|
| 66 |
+
S 52.6346 42.5258 40.7331
|
| 67 |
+
S 52.5943 42.5120 40.6857
|
| 68 |
+
S 52.5779 42.4623 40.6096
|
| 69 |
+
S 52.5635 42.4461 40.5727
|
| 70 |
+
S 52.5776 42.4355 40.6038
|
| 71 |
+
S 52.5633 42.4321 40.6548
|
| 72 |
+
S 52.5767 42.3946 40.6798
|
| 73 |
+
S 52.5570 42.3824 40.6804
|
| 74 |
+
S 52.5467 42.4101 40.6102
|
| 75 |
+
S 52.5714 42.4721 40.5347
|
| 76 |
+
S 52.6681 42.4698 40.4735
|
| 77 |
+
S 52.6986 42.4209 40.4279
|
| 78 |
+
S 52.7079 42.3712 40.4435
|
| 79 |
+
S 52.7737 42.3479 40.5306
|
| 80 |
+
S 52.8115 42.3716 40.6746
|
| 81 |
+
S 52.7823 42.4410 40.6416
|
| 82 |
+
S 52.7272 42.4842 40.5845
|
| 83 |
+
S 52.6252 42.4772 40.5984
|
| 84 |
+
S 52.5314 42.3539 40.6138
|
| 85 |
+
S 52.4282 42.2971 40.5706
|
| 86 |
+
S 52.3980 42.2286 40.5192
|
| 87 |
+
S 52.3499 42.1130 40.4813
|
| 88 |
+
S 52.2538 42.0781 40.5115
|
| 89 |
+
S 52.3322 42.1934 40.5328
|
| 90 |
+
S 52.3768 42.2151 40.5341
|
| 91 |
+
S 52.4239 42.2526 40.5719
|
| 92 |
+
S 52.4450 42.3768 40.6557
|
| 93 |
+
S 52.4345 42.5201 40.6880
|
| 94 |
+
S 52.4658 42.6731 40.6901
|
| 95 |
+
S 52.4604 42.7430 40.6663
|
| 96 |
+
S 52.3907 42.7081 40.6794
|
| 97 |
+
S 52.3751 42.7170 40.6979
|
| 98 |
+
S 52.3149 42.7092 40.6369
|
| 99 |
+
S 52.2061 42.6919 40.5572
|
| 100 |
+
S 52.1819 42.6204 40.5391
|
| 101 |
+
S 52.2184 42.6160 40.4929
|
| 102 |
+
S 52.2928 42.6235 40.5012
|
| 103 |
+
S 52.3569 42.6576 40.4459
|
| 104 |
+
S 52.4173 42.6441 40.3903
|
| 105 |
+
S 52.4757 42.5450 40.3418
|
| 106 |
+
S 52.5485 42.4520 40.3798
|
| 107 |
+
S 52.6917 42.3239 40.4836
|
| 108 |
+
S 52.7994 42.2255 40.5377
|
| 109 |
+
S 52.8332 42.2031 40.5066
|
| 110 |
+
S 52.8197 42.2751 40.4861
|
| 111 |
+
S 52.7914 42.3315 40.4423
|
| 112 |
+
S 52.7960 42.3998 40.4289
|
| 113 |
+
S 52.7140 42.4853 40.4601
|
| 114 |
+
S 52.6189 42.5479 40.5159
|
| 115 |
+
S 52.5183 42.6990 40.5582
|
| 116 |
+
S 52.4121 42.7375 40.5380
|
| 117 |
+
S 52.3060 42.7320 40.5663
|
| 118 |
+
S 52.2079 42.7427 40.5000
|
| 119 |
+
S 52.1362 42.7073 40.4405
|
| 120 |
+
S 52.1278 42.7196 40.4351
|
| 121 |
+
S 52.1838 42.7173 40.4253
|
| 122 |
+
S 52.2409 42.7108 40.4116
|
| 123 |
+
S 52.3445 42.6761 40.4367
|
| 124 |
+
S 52.4300 42.6247 40.5381
|
| 125 |
+
S 52.4725 42.6379 40.6161
|
| 126 |
+
S 52.4220 42.6177 40.6303
|
| 127 |
+
S 52.3658 42.6063 40.5589
|
| 128 |
+
S 52.3928 42.5478 40.5146
|
| 129 |
+
S 52.4355 42.4690 40.4696
|
| 130 |
+
S 52.4849 42.3972 40.3985
|
| 131 |
+
S 52.5565 42.2837 40.2955
|
| 132 |
+
S 52.6144 42.2081 40.2524
|
| 133 |
+
S 52.6314 42.2614 40.2211
|
| 134 |
+
S 52.6157 42.3124 40.2656
|
| 135 |
+
S 52.5622 42.3596 40.3780
|
| 136 |
+
S 52.4567 42.3626 40.5021
|
| 137 |
+
S 52.3227 42.4077 40.5540
|
| 138 |
+
S 52.2807 42.5300 40.5028
|
| 139 |
+
S 52.2930 42.6049 40.4457
|
| 140 |
+
S 52.4184 42.5990 40.4732
|
| 141 |
+
S 52.5457 42.6047 40.5291
|
| 142 |
+
S 52.6042 42.6198 40.5411
|
| 143 |
+
S 52.6179 42.6090 40.5287
|
| 144 |
+
S 52.6080 42.5735 40.4853
|
| 145 |
+
S 52.6410 42.5367 40.5164
|
| 146 |
+
S 52.5847 42.4551 40.5693
|
| 147 |
+
S 52.5730 42.3937 40.6210
|
| 148 |
+
S 52.5709 42.2930 40.5408
|
| 149 |
+
S 52.5184 42.3214 40.4689
|
| 150 |
+
S 52.4265 42.4174 40.3803
|
| 151 |
+
S 52.3861 42.4321 40.3480
|
| 152 |
+
S 52.4268 42.4243 40.3396
|
| 153 |
+
S 52.5240 42.4869 40.3943
|
| 154 |
+
S 52.5673 42.6012 40.3681
|
| 155 |
+
S 52.5680 42.7081 40.3262
|
| 156 |
+
S 52.5934 42.7306 40.3298
|
| 157 |
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S 52.5938 42.7033 40.3119
|
| 158 |
+
S 52.5707 42.5414 40.4071
|
| 159 |
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S 52.5383 42.4490 40.5105
|
| 160 |
+
S 52.5008 42.3768 40.4346
|
| 161 |
+
S 52.5306 42.3376 40.3654
|
| 162 |
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| 556 |
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|
1hiv_ligand_b355_782_dock/MCpath24.xyz
ADDED
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|
| 1 |
+
1382
|
| 2 |
+
1382
|
| 3 |
+
S 52.4520 42.6212 40.6944
|
| 4 |
+
S 52.4486 42.6037 40.6269
|
| 5 |
+
S 52.5062 42.5688 40.5310
|
| 6 |
+
S 52.6022 42.5278 40.4921
|
| 7 |
+
S 52.5769 42.4935 40.5071
|
| 8 |
+
S 52.4282 42.4787 40.5525
|
| 9 |
+
S 52.3088 42.4745 40.5532
|
| 10 |
+
S 52.2973 42.4736 40.5456
|
| 11 |
+
S 52.3319 42.4998 40.5239
|
| 12 |
+
S 52.3898 42.4462 40.5097
|
| 13 |
+
S 52.5355 42.3756 40.4964
|
| 14 |
+
S 52.6916 42.3589 40.4944
|
| 15 |
+
S 52.8110 42.3853 40.4399
|
| 16 |
+
S 52.8781 42.4114 40.3934
|
| 17 |
+
S 52.9057 42.4142 40.4061
|
| 18 |
+
S 52.8780 42.4342 40.5118
|
| 19 |
+
S 52.7867 42.4541 40.5678
|
| 20 |
+
S 52.6753 42.4684 40.6112
|
| 21 |
+
S 52.6059 42.4801 40.5390
|
| 22 |
+
S 52.5618 42.4907 40.4642
|
| 23 |
+
S 52.4915 42.5061 40.4002
|
| 24 |
+
S 52.4933 42.5123 40.3795
|
| 25 |
+
S 52.5353 42.5363 40.4662
|
| 26 |
+
S 52.4822 42.5678 40.5263
|
| 27 |
+
S 52.3989 42.5645 40.5180
|
| 28 |
+
S 52.3224 42.4883 40.5360
|
| 29 |
+
S 52.3000 42.3957 40.5494
|
| 30 |
+
S 52.3078 42.4243 40.5396
|
| 31 |
+
S 52.2792 42.5361 40.5362
|
| 32 |
+
S 52.2448 42.5362 40.5244
|
| 33 |
+
S 52.2607 42.5534 40.4955
|
| 34 |
+
S 52.3340 42.5678 40.4537
|
| 35 |
+
S 52.4358 42.5277 40.3897
|
| 36 |
+
S 52.5502 42.4682 40.3176
|
| 37 |
+
S 52.6180 42.4609 40.2986
|
| 38 |
+
S 52.6530 42.5811 40.3690
|
| 39 |
+
S 52.6725 42.6531 40.4806
|
| 40 |
+
S 52.6031 42.5272 40.5961
|
| 41 |
+
S 52.5277 42.3962 40.6743
|
| 42 |
+
S 52.4783 42.3178 40.6756
|
| 43 |
+
S 52.4952 42.3200 40.6150
|
| 44 |
+
S 52.4612 42.3333 40.5167
|
| 45 |
+
S 52.3498 42.3239 40.5251
|
| 46 |
+
S 52.2278 42.2962 40.5885
|
| 47 |
+
S 52.1676 42.2829 40.6141
|
| 48 |
+
S 52.1141 42.2481 40.6670
|
| 49 |
+
S 52.1112 42.2693 40.6490
|
| 50 |
+
S 52.3017 42.2996 40.6276
|
| 51 |
+
S 52.5296 42.3684 40.5850
|
| 52 |
+
S 52.6960 42.3950 40.4696
|
| 53 |
+
S 52.8167 42.4855 40.3899
|
| 54 |
+
S 52.8097 42.5897 40.3912
|
| 55 |
+
S 52.6751 42.6724 40.5224
|
| 56 |
+
S 52.5780 42.6807 40.6949
|
| 57 |
+
S 52.5628 42.7067 40.7636
|
| 58 |
+
S 52.5936 42.7590 40.7412
|
| 59 |
+
S 52.5979 42.7671 40.6576
|
| 60 |
+
S 52.5594 42.7626 40.6199
|
| 61 |
+
S 52.5071 42.6994 40.6056
|
| 62 |
+
S 52.3802 42.5790 40.5471
|
| 63 |
+
S 52.2832 42.4877 40.4550
|
| 64 |
+
S 52.3084 42.4674 40.3700
|
| 65 |
+
S 52.3778 42.4882 40.3383
|
| 66 |
+
S 52.4757 42.5420 40.3881
|
| 67 |
+
S 52.5550 42.6214 40.4221
|
| 68 |
+
S 52.5922 42.6142 40.4288
|
| 69 |
+
S 52.6086 42.5313 40.4525
|
| 70 |
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S 52.2566 33.6276 41.9553
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S 52.4017 33.5546 41.8060
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S 52.5674 33.4091 41.6347
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S 52.7209 33.3071 41.4446
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S 52.8264 33.3087 41.4466
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S 52.9501 33.2881 41.4813
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S 52.9610 33.3495 41.4603
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S 52.9284 33.4894 41.4177
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S 52.9477 33.6461 41.4678
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S 53.0224 33.6998 41.4410
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S 52.9831 33.6772 41.4668
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S 52.9046 33.5773 41.4658
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S 52.8527 33.4500 41.3476
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S 52.8112 33.3557 41.3153
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S 52.7661 33.3334 41.2497
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S 52.7818 33.3893 41.2779
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|
1hiv_ligand_b355_782_dock/MCpath26.xyz
ADDED
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|
| 1 |
+
175
|
| 2 |
+
175
|
| 3 |
+
S 52.4114 42.2422 40.6506
|
| 4 |
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S 52.4829 42.3251 40.6099
|
| 5 |
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S 52.5908 42.3849 40.6073
|
| 6 |
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S 52.6568 42.3951 40.6674
|
| 7 |
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|
| 8 |
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S 52.6378 42.3607 40.8165
|
| 9 |
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S 52.5861 42.3731 40.8307
|
| 10 |
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S 52.4371 42.3332 40.7859
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| 11 |
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S 52.3204 42.3180 40.7464
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| 12 |
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S 52.3010 42.2882 40.7165
|
| 13 |
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S 52.3964 42.3101 40.6930
|
| 14 |
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S 52.5122 42.3415 40.6602
|
| 15 |
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S 52.5912 42.3442 40.6588
|
| 16 |
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|
| 17 |
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S 52.6023 42.3873 40.8485
|
| 18 |
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S 52.5539 42.4387 40.8582
|
| 19 |
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S 52.5314 42.5367 40.8042
|
| 20 |
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S 52.5831 42.6277 40.7907
|
| 21 |
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S 52.5625 42.6863 40.7480
|
| 22 |
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S 52.5734 42.7102 40.6724
|
| 23 |
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S 52.6263 42.6170 40.5852
|
| 24 |
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S 52.6804 42.4715 40.4859
|
| 25 |
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S 52.6534 42.4201 40.4380
|
| 26 |
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S 52.6177 42.4301 40.3557
|
| 27 |
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S 52.5955 42.4209 40.3572
|
| 28 |
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S 52.5660 42.3653 40.4080
|
| 29 |
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S 52.4803 42.3764 40.3561
|
| 30 |
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S 52.4367 42.3843 40.3051
|
| 31 |
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S 52.5173 42.3810 40.3149
|
| 32 |
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S 52.5155 42.4305 40.3676
|
| 33 |
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S 52.3703 42.5190 40.3919
|
| 34 |
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S 52.2530 42.6059 40.4402
|
| 35 |
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S 52.2507 42.6628 40.5080
|
| 36 |
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S 52.3328 42.6894 40.6113
|
| 37 |
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S 52.3666 42.7463 40.7046
|
| 38 |
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S 52.3893 42.7041 40.7179
|
| 39 |
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S 52.3393 42.6584 40.6420
|
| 40 |
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S 52.2285 42.6418 40.6289
|
| 41 |
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S 52.1444 42.6228 40.6136
|
| 42 |
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S 52.1402 42.6649 40.5922
|
| 43 |
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S 52.1738 42.7489 40.5548
|
| 44 |
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S 52.2346 42.7873 40.6246
|
| 45 |
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S 52.2374 42.7905 40.6876
|
| 46 |
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S 52.1969 42.7955 40.7265
|
| 47 |
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S 52.1304 42.7127 40.6641
|
| 48 |
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S 52.2484 42.5972 40.5910
|
| 49 |
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S 52.4533 42.5653 40.4721
|
| 50 |
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S 52.5350 42.5169 40.3391
|
| 51 |
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S 52.4975 42.4695 40.3129
|
| 52 |
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S 52.4631 42.4528 40.4000
|
| 53 |
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S 52.4998 42.4012 40.4847
|
| 54 |
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S 52.5035 42.3736 40.5674
|
| 55 |
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S 52.5227 42.3913 40.5810
|
| 56 |
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S 52.5953 42.3992 40.5914
|
| 57 |
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S 52.6451 42.3929 40.5926
|
| 58 |
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S 52.6611 42.4110 40.6191
|
| 59 |
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S 52.6928 42.3741 40.6617
|
| 60 |
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S 52.6504 42.3101 40.7063
|
| 61 |
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S 52.5282 42.2384 40.6733
|
| 62 |
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S 52.4620 42.1632 40.6160
|
| 63 |
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S 52.4620 42.1821 40.6233
|
| 64 |
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S 52.5129 42.1956 40.7253
|
| 65 |
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S 52.5523 42.1994 40.7913
|
| 66 |
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S 52.5388 42.2490 40.7285
|
| 67 |
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S 52.4680 42.2577 40.5646
|
| 68 |
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S 52.3218 42.1968 40.3531
|
| 69 |
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S 52.2492 42.1702 40.2403
|
| 70 |
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S 52.2827 42.2200 40.3181
|
| 71 |
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S 52.3500 42.3585 40.3852
|
| 72 |
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S 52.4161 42.4225 40.4701
|
| 73 |
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S 52.4004 42.4566 40.5032
|
| 74 |
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S 52.4522 42.4861 40.4907
|
| 75 |
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S 52.5380 42.5479 40.4389
|
| 76 |
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S 52.6110 42.5809 40.4379
|
| 77 |
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S 52.6962 42.5743 40.4278
|
| 78 |
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S 52.7169 42.5308 40.4202
|
| 79 |
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S 52.5970 42.4897 40.4080
|
| 80 |
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S 52.5101 42.4964 40.4128
|
| 81 |
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S 52.5215 42.5034 40.4291
|
| 82 |
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S 52.5860 42.5228 40.4934
|
| 83 |
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S 52.6613 42.4956 40.4417
|
| 84 |
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S 52.6582 42.4006 40.2859
|
| 85 |
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S 52.5476 42.3923 40.1848
|
| 86 |
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S 52.4585 42.3790 40.2426
|
| 87 |
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S 52.4002 42.3214 40.4087
|
| 88 |
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S 52.3835 42.2994 40.5199
|
| 89 |
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S 52.4549 42.3329 40.5862
|
| 90 |
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S 52.4879 42.4094 40.6739
|
| 91 |
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S 52.5081 42.5004 40.7991
|
| 92 |
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S 52.5136 42.6508 40.8536
|
| 93 |
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S 52.5837 42.7387 40.7934
|
| 94 |
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S 52.5798 42.7428 40.7393
|
| 95 |
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S 52.5489 42.6813 40.6791
|
| 96 |
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S 52.5130 42.6932 40.6156
|
| 97 |
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S 52.5884 42.6836 40.6323
|
| 98 |
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S 52.6747 42.7033 40.6434
|
| 99 |
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S 52.7030 42.7025 40.6286
|
| 100 |
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S 52.7486 42.6125 40.5661
|
| 101 |
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S 52.7338 42.4681 40.4991
|
| 102 |
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S 52.6467 42.3528 40.5328
|
| 103 |
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S 52.5629 42.2801 40.5138
|
| 104 |
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S 52.4634 42.2568 40.4449
|
| 105 |
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S 52.3764 42.2823 40.4067
|
| 106 |
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S 52.2936 42.3373 40.3276
|
| 107 |
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S 52.2859 42.3679 40.2969
|
| 108 |
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S 52.3037 42.4088 40.3226
|
| 109 |
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S 52.3783 42.4633 40.4227
|
| 110 |
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S 52.4650 42.5382 40.4666
|
| 111 |
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S 52.4641 42.5824 40.4247
|
| 112 |
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S 52.4399 42.5544 40.4036
|
| 113 |
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S 52.4319 42.5501 40.3272
|
| 114 |
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S 52.3960 42.5899 40.3811
|
| 115 |
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S 52.4142 42.6475 40.4929
|
| 116 |
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S 52.5200 42.6956 40.4993
|
| 117 |
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S 52.6123 42.7643 40.5116
|
| 118 |
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S 52.6310 42.7877 40.5144
|
| 119 |
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S 52.5750 42.7770 40.6186
|
| 120 |
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S 52.5445 42.7857 40.6999
|
| 121 |
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S 52.5759 42.8240 40.7321
|
| 122 |
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S 52.6643 42.8063 40.7123
|
| 123 |
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S 52.7520 42.6641 40.6436
|
| 124 |
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S 52.7273 42.5797 40.5444
|
| 125 |
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S 52.6593 42.5280 40.4170
|
| 126 |
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S 52.5609 42.4773 40.3977
|
| 127 |
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S 52.5186 42.4557 40.4225
|
| 128 |
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S 52.4797 42.4587 40.4475
|
| 129 |
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S 52.4888 42.4997 40.5025
|
| 130 |
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S 52.5278 42.5684 40.6167
|
| 131 |
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S 52.5707 42.6690 40.6805
|
| 132 |
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S 52.5431 42.8040 40.6224
|
| 133 |
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S 52.4857 42.8468 40.5895
|
| 134 |
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S 52.5120 42.8305 40.6189
|
| 135 |
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S 52.5166 42.7763 40.6441
|
| 136 |
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S 52.4617 42.7013 40.5145
|
| 137 |
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S 52.4560 42.6360 40.3909
|
| 138 |
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S 52.4852 42.5410 40.3732
|
| 139 |
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S 52.5120 42.4256 40.4619
|
| 140 |
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S 52.5142 42.2810 40.5079
|
| 141 |
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S 52.5370 42.2135 40.4881
|
| 142 |
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S 52.5421 42.1831 40.4351
|
| 143 |
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S 52.6260 42.2267 40.3896
|
| 144 |
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S 52.6576 42.3121 40.2717
|
| 145 |
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S 52.6397 42.3614 40.1956
|
| 146 |
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S 52.6187 42.4498 40.2826
|
| 147 |
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S 52.6026 42.5402 40.3878
|
| 148 |
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S 52.5479 42.4966 40.4826
|
| 149 |
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S 52.5368 42.4787 40.4783
|
| 150 |
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S 52.5863 42.4476 40.5657
|
| 151 |
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S 52.5921 42.3437 40.6461
|
| 152 |
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S 52.5481 42.2395 40.6339
|
| 153 |
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S 52.5120 42.1941 40.5454
|
| 154 |
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S 52.4988 42.1666 40.5157
|
| 155 |
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S 52.4758 42.1099 40.5440
|
| 156 |
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S 52.4317 42.0736 40.6145
|
| 157 |
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S 52.3544 42.1149 40.6073
|
| 158 |
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S 52.2685 42.1746 40.5836
|
| 159 |
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S 52.1539 42.2032 40.5561
|
| 160 |
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S 52.0997 42.2251 40.4780
|
| 161 |
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S 52.2013 42.2913 40.3642
|
| 162 |
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S 52.4109 42.3858 40.3253
|
| 163 |
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S 52.4914 42.3840 40.3047
|
| 164 |
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S 52.4654 42.3538 40.3467
|
| 165 |
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S 52.3485 42.3911 40.3931
|
| 166 |
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S 52.2555 42.4874 40.4243
|
| 167 |
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S 52.3463 42.5498 40.5098
|
| 168 |
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S 52.4909 42.6343 40.5450
|
| 169 |
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S 52.5613 42.7264 40.5775
|
| 170 |
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S 52.6235 42.7585 40.5766
|
| 171 |
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S 52.6234 42.8317 40.5194
|
| 172 |
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S 52.5154 42.8830 40.4653
|
| 173 |
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S 52.3868 42.9165 40.4914
|
| 174 |
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S 52.2827 42.9415 40.4705
|
| 175 |
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S 52.2853 43.5406 40.5226
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| 176 |
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S 52.3014 44.6330 40.5887
|
| 177 |
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S 52.3507 45.3958 40.7078
|
1hiv_ligand_b355_782_dock/MCpath27.xyz
ADDED
|
@@ -0,0 +1,172 @@
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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 |
+
170
|
| 2 |
+
170
|
| 3 |
+
S 52.4606 42.2347 40.6453
|
| 4 |
+
S 52.4590 42.2028 40.6595
|
| 5 |
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S 52.4456 42.1711 40.6782
|
| 6 |
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S 52.4156 42.1624 40.6978
|
| 7 |
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S 52.3520 42.1281 40.7236
|
| 8 |
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S 52.3148 42.0870 40.6965
|
| 9 |
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S 52.2225 42.0267 40.6391
|
| 10 |
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S 52.1693 42.0112 40.5844
|
| 11 |
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S 52.2065 42.1010 40.5565
|
| 12 |
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S 52.3397 42.2514 40.5949
|
| 13 |
+
S 52.4427 42.3972 40.6681
|
| 14 |
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S 52.4529 42.4956 40.7115
|
| 15 |
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S 52.4434 42.4989 40.7066
|
| 16 |
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S 52.4527 42.4605 40.7377
|
| 17 |
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S 52.4338 42.3983 40.8052
|
| 18 |
+
S 52.4097 42.4058 40.8601
|
| 19 |
+
S 52.3924 42.3159 40.8616
|
| 20 |
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1hiv_ligand_b355_782_dock/MCpath28.xyz
ADDED
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@@ -0,0 +1,155 @@
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| 1 |
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| 108 |
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S 52.6142 42.5282 40.4940
|
| 109 |
+
S 52.6248 42.5366 40.4749
|
| 110 |
+
S 52.6358 42.5793 40.5220
|
| 111 |
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S 52.6316 42.5958 40.6103
|
| 112 |
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S 52.6037 42.6054 40.6018
|
| 113 |
+
S 52.5896 42.5599 40.5081
|
| 114 |
+
S 52.6089 42.5105 40.4622
|
| 115 |
+
S 52.6588 42.5166 40.4598
|
| 116 |
+
S 52.7455 42.5134 40.4843
|
| 117 |
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S 52.7674 42.5323 40.5590
|
| 118 |
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S 52.6614 42.5616 40.5488
|
| 119 |
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S 52.4700 42.6144 40.4975
|
| 120 |
+
S 52.3548 42.6349 40.5153
|
| 121 |
+
S 52.2777 42.5869 40.5140
|
| 122 |
+
S 52.2790 42.5762 40.5759
|
| 123 |
+
S 52.2794 42.5696 40.6279
|
| 124 |
+
S 52.2545 42.5134 40.6434
|
| 125 |
+
S 52.3496 42.4833 40.6570
|
| 126 |
+
S 52.4253 42.4883 40.5510
|
| 127 |
+
S 52.5188 42.4902 40.4070
|
| 128 |
+
S 52.5474 42.4071 40.3440
|
| 129 |
+
S 52.5921 42.3652 40.3324
|
| 130 |
+
S 52.6351 42.3090 40.2448
|
| 131 |
+
S 52.7052 42.2584 40.2007
|
| 132 |
+
S 52.7009 42.1924 40.1998
|
| 133 |
+
S 52.6544 42.1649 40.2680
|
| 134 |
+
S 52.6044 42.0880 40.3195
|
| 135 |
+
S 52.5668 42.0674 40.3374
|
| 136 |
+
S 52.5219 42.0727 40.3908
|
| 137 |
+
S 52.5558 42.2189 40.4911
|
| 138 |
+
S 52.6052 42.3555 40.5584
|
| 139 |
+
S 52.6525 42.4694 40.6133
|
| 140 |
+
S 52.6739 42.5625 40.5856
|
| 141 |
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S 52.6746 42.5691 40.4889
|
| 142 |
+
S 52.6455 42.5353 40.4715
|
| 143 |
+
S 52.6767 42.4852 40.5001
|
| 144 |
+
S 52.7157 42.4734 40.5128
|
| 145 |
+
S 52.6654 42.5174 40.4404
|
| 146 |
+
S 52.6382 42.4809 40.3687
|
| 147 |
+
S 52.6550 42.4624 40.2843
|
| 148 |
+
S 52.6693 42.4879 40.2611
|
| 149 |
+
S 52.6165 42.5996 40.3594
|
| 150 |
+
S 52.5259 42.7066 40.5164
|
| 151 |
+
S 52.5200 42.8341 40.5701
|
| 152 |
+
S 52.5165 42.9339 40.5409
|
| 153 |
+
S 52.6020 43.4037 40.4610
|
| 154 |
+
S 52.6961 44.3751 40.4606
|
| 155 |
+
S 52.7281 45.1216 40.4720
|
1hiv_ligand_b355_782_dock/MCpath29.xyz
ADDED
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| 1 |
+
1176
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| 2 |
+
1176
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| 3 |
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| 4 |
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S 52.4820 42.3692 40.5373
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| 5 |
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S 52.5893 42.3219 40.5103
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| 6 |
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S 52.6905 42.2576 40.5053
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| 7 |
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S 52.6843 42.2286 40.4705
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| 8 |
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S 52.6181 42.2481 40.4894
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| 9 |
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S 52.5458 42.1809 40.5370
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| 10 |
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S 52.4588 42.1097 40.5748
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| 11 |
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S 52.4010 42.1234 40.5589
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| 12 |
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S 52.4025 42.1850 40.5247
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| 13 |
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S 52.5114 42.2696 40.5633
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| 14 |
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S 52.6225 42.3747 40.5717
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| 15 |
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S 52.7154 42.4443 40.5983
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| 16 |
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S 52.7110 42.4980 40.5728
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| 17 |
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S 52.6447 42.5050 40.5581
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| 18 |
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S 52.5896 42.4967 40.6013
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| 19 |
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S 52.5905 42.3988 40.6414
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| 20 |
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S 52.5897 42.3392 40.5909
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| 21 |
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S 52.5778 42.4073 40.5554
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| 22 |
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S 52.5554 42.5319 40.5655
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| 23 |
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S 52.5248 42.6504 40.6083
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| 24 |
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S 52.4563 42.6530 40.6570
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| 25 |
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S 52.3659 42.6660 40.7190
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| 26 |
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S 52.3375 42.6037 40.7482
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| 27 |
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S 52.3284 42.5174 40.7328
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| 28 |
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S 52.2971 42.4373 40.6835
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| 29 |
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S 52.2949 42.3177 40.6514
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| 30 |
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S 52.3062 42.2349 40.6067
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| 31 |
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S 52.3472 42.2064 40.6226
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| 32 |
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S 52.2811 42.2061 40.6627
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| 33 |
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S 52.2097 42.2886 40.6283
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| 34 |
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S 52.2310 42.3242 40.5764
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| 35 |
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S 52.2118 42.3998 40.5108
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| 36 |
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S 52.2402 42.5184 40.4612
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| 37 |
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S 52.3009 42.6294 40.4110
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| 38 |
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S 52.3602 42.6950 40.4296
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| 39 |
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S 52.4828 42.6986 40.4399
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| 40 |
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S 52.6049 42.5941 40.4624
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| 41 |
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S 52.6260 42.5214 40.4618
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| 42 |
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S 52.5553 42.5276 40.4176
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| 43 |
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S 52.4401 42.5625 40.4062
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| 44 |
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S 52.3965 42.5302 40.4379
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| 45 |
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S 52.4454 42.5185 40.4674
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| 46 |
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S 52.4825 42.5677 40.4016
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| 47 |
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S 52.4496 42.5748 40.2751
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| 48 |
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S 52.4515 42.5163 40.3471
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| 49 |
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S 52.4411 42.4060 40.4923
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| 50 |
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S 52.3541 42.3614 40.5683
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| 51 |
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S 52.3148 42.3989 40.6335
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| 52 |
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S 52.3740 42.4035 40.6349
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| 53 |
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S 52.4753 42.3639 40.6555
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| 54 |
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S 52.5125 42.3200 40.6728
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| 55 |
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S 52.4857 42.3303 40.6564
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| 56 |
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S 52.4214 42.3132 40.6594
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| 57 |
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S 52.3624 42.3731 40.6322
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| 58 |
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S 52.3416 42.4712 40.6304
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| 59 |
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S 52.3614 42.5428 40.6242
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| 60 |
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S 52.3984 42.5741 40.5557
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| 61 |
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S 52.4679 42.5731 40.4866
|
| 62 |
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S 52.4824 42.5872 40.4692
|
| 63 |
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S 52.4429 42.5650 40.5469
|
| 64 |
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S 52.3969 42.5604 40.5403
|
| 65 |
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S 52.3039 42.5647 40.5532
|
| 66 |
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S 52.2999 42.5759 40.6334
|
| 67 |
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S 52.2873 42.6038 40.6216
|
| 68 |
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S 52.3186 42.5956 40.4574
|
| 69 |
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S 52.4133 42.5534 40.3815
|
| 70 |
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S 52.5096 42.4559 40.3396
|
| 71 |
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S 52.5100 42.3824 40.3820
|
| 72 |
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S 52.4520 42.3747 40.5067
|
| 73 |
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S 52.4307 42.3463 40.5544
|
| 74 |
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S 52.5029 42.3034 40.5428
|
| 75 |
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S 52.5769 42.3062 40.5316
|
| 76 |
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S 52.5586 42.3402 40.5236
|
| 77 |
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S 52.4836 42.3905 40.4527
|
| 78 |
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S 52.4173 42.4235 40.4219
|
| 79 |
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S 52.3872 42.4912 40.3751
|
| 80 |
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S 52.3775 42.5654 40.3527
|
| 81 |
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S 52.4079 42.6101 40.3889
|
| 82 |
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S 52.4096 42.6385 40.3990
|
| 83 |
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S 52.3738 42.6250 40.4096
|
| 84 |
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S 52.3941 42.5612 40.3967
|
| 85 |
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S 52.4957 42.4362 40.3432
|
| 86 |
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S 52.6081 42.3475 40.2489
|
| 87 |
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S 52.6887 42.2400 40.2122
|
| 88 |
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S 52.7783 42.1629 40.2960
|
| 89 |
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S 52.7381 42.2271 40.4768
|
| 90 |
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S 52.5772 42.3626 40.5549
|
| 91 |
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S 52.3988 42.5269 40.6299
|
| 92 |
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S 52.2881 42.6532 40.6488
|
| 93 |
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S 52.2193 42.7313 40.6450
|
| 94 |
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S 52.2162 42.7476 40.6390
|
| 95 |
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S 52.3040 42.7139 40.5832
|
| 96 |
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S 52.3871 42.6516 40.5243
|
| 97 |
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S 52.4854 42.6317 40.4740
|
| 98 |
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S 52.5674 42.5763 40.4293
|
| 99 |
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S 52.5744 42.5395 40.4048
|
| 100 |
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S 52.5911 42.5100 40.3846
|
| 101 |
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S 52.5564 42.4721 40.4301
|
| 102 |
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S 52.5408 42.4544 40.5220
|
| 103 |
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S 52.4819 42.4089 40.4714
|
| 104 |
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S 52.4992 42.4244 40.3841
|
| 105 |
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S 52.5364 42.4249 40.4157
|
| 106 |
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S 52.6202 42.4111 40.5371
|
| 107 |
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S 52.6480 42.3991 40.6298
|
| 108 |
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S 52.5798 42.4063 40.6861
|
| 109 |
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S 52.4444 42.4263 40.7023
|
| 110 |
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S 52.3743 42.3966 40.7120
|
| 111 |
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S 52.3614 42.4510 40.7012
|
| 112 |
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S 52.3992 42.5744 40.7374
|
| 113 |
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S 52.4364 42.7184 40.7858
|
| 114 |
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S 52.4996 42.7779 40.7215
|
| 115 |
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S 52.5288 42.7904 40.6505
|
| 116 |
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S 52.5952 42.7445 40.4931
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| 117 |
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S 52.5939 42.6421 40.4373
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| 118 |
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S 52.5398 42.4712 40.4865
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| 119 |
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S 52.5373 42.4015 40.4657
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| 120 |
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S 52.6199 42.4024 40.4641
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| 121 |
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S 52.6520 42.3926 40.5075
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| 122 |
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S 52.6778 42.3038 40.5750
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| 123 |
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S 52.7190 42.2352 40.6080
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| 124 |
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S 52.6829 42.2625 40.5688
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| 125 |
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S 52.5822 42.3691 40.4731
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| 126 |
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S 52.5163 42.4619 40.3722
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| 127 |
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S 52.4604 42.5181 40.3728
|
| 128 |
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S 52.4215 42.5587 40.4284
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| 129 |
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S 52.3895 42.5905 40.4930
|
| 130 |
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S 52.4134 42.6244 40.4946
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| 131 |
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S 52.3847 42.5824 40.4386
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| 132 |
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S 52.3799 42.4179 40.3403
|
| 133 |
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S 52.4195 42.2315 40.3309
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| 134 |
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S 52.4874 42.1694 40.3804
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| 135 |
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S 52.5431 42.1579 40.5131
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| 136 |
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S 52.5032 42.2417 40.5570
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| 137 |
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S 52.4244 42.4432 40.5367
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| 138 |
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S 52.3741 42.5569 40.3855
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| 139 |
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S 52.3703 42.6402 40.3217
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| 140 |
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S 52.3488 42.7050 40.3356
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| 141 |
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S 52.3194 42.6910 40.4214
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| 142 |
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S 52.3013 42.6719 40.4988
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| 143 |
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S 52.3320 42.6288 40.5830
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| 144 |
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S 52.3549 42.5869 40.6147
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| 145 |
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S 52.4225 42.6015 40.5979
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| 146 |
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S 52.4644 42.6398 40.5703
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| 147 |
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S 52.5120 42.6512 40.6182
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| 148 |
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S 52.5485 42.6807 40.7003
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| 149 |
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S 52.5587 42.7109 40.7303
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| 150 |
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S 52.5742 42.6781 40.7397
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| 151 |
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S 52.5831 42.6080 40.7680
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| 152 |
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S 52.5774 42.5903 40.7171
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| 153 |
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S 52.5322 42.6142 40.6956
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| 154 |
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S 52.4857 42.6686 40.7284
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| 155 |
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S 52.5325 42.6792 40.6718
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| 156 |
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S 52.5339 42.6917 40.5546
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| 157 |
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S 52.5748 42.6792 40.4939
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| 158 |
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S 52.6943 42.5931 40.4993
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| 159 |
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S 52.8154 42.5094 40.4026
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| 160 |
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S 52.8850 42.4599 40.3139
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| 161 |
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S 52.9106 42.4454 40.2816
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| 162 |
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S 52.9145 42.3986 40.3497
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| 163 |
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S 52.8408 42.3897 40.4591
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| 164 |
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S 52.7664 42.4242 40.5453
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| 165 |
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S 52.7151 42.4721 40.5336
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| 166 |
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S 52.6304 42.4959 40.4619
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| 167 |
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S 52.5384 42.4533 40.4403
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| 168 |
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S 52.4614 42.3816 40.5012
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| 169 |
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S 52.4189 42.3394 40.5290
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| 170 |
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S 52.3946 42.3403 40.5696
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| 171 |
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S 52.3853 42.3496 40.6128
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| 172 |
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S 52.3694 42.3879 40.6528
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| 173 |
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1hiv_ligand_b355_782_dock/MCpath3.xyz
ADDED
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 179 |
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1hiv_ligand_b355_782_dock/MCpath30.xyz
ADDED
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@@ -0,0 +1,502 @@
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| 1 |
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500
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| 2 |
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| 3 |
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| 76 |
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S 52.6657 42.6757 40.4230
|
| 449 |
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S 52.6408 42.6116 40.5270
|
| 450 |
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S 52.6190 42.5192 40.5488
|
| 451 |
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S 52.5967 42.4398 40.4905
|
| 452 |
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S 52.5627 42.3459 40.4264
|
| 453 |
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S 52.4527 42.3204 40.4444
|
| 454 |
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S 52.3750 42.2897 40.5319
|
| 455 |
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S 52.3524 42.2929 40.6141
|
| 456 |
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S 52.3881 42.3279 40.6121
|
| 457 |
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S 52.4415 42.4027 40.6400
|
| 458 |
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S 52.4379 42.5065 40.6531
|
| 459 |
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S 52.4399 42.6345 40.5928
|
| 460 |
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S 52.4211 42.7127 40.5182
|
| 461 |
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S 52.3987 42.7494 40.5085
|
| 462 |
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|
| 463 |
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S 52.4431 42.6549 40.5374
|
| 464 |
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S 52.4967 42.5368 40.5188
|
| 465 |
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S 52.5137 42.4109 40.5247
|
| 466 |
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S 52.4810 42.3708 40.4823
|
| 467 |
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S 52.4667 42.4058 40.4944
|
| 468 |
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S 52.4644 42.4586 40.4795
|
| 469 |
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S 52.4483 42.5605 40.4541
|
| 470 |
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S 52.4457 42.6380 40.3998
|
| 471 |
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S 52.4726 42.6387 40.3970
|
| 472 |
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S 52.5836 42.5691 40.4566
|
| 473 |
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S 52.6665 42.5069 40.5016
|
| 474 |
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S 52.6892 42.4597 40.5228
|
| 475 |
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S 52.5959 42.4092 40.4890
|
| 476 |
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S 52.4539 42.3551 40.4487
|
| 477 |
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S 52.3755 42.3158 40.5277
|
| 478 |
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S 52.3616 42.3334 40.7109
|
| 479 |
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S 52.2982 42.3454 40.8001
|
| 480 |
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S 52.1886 42.3775 40.7733
|
| 481 |
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S 52.0616 42.4146 40.7029
|
| 482 |
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S 52.0913 42.4335 40.7315
|
| 483 |
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S 52.1829 42.4523 40.7191
|
| 484 |
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S 52.2205 42.4579 40.6282
|
| 485 |
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S 52.2626 42.5123 40.6698
|
| 486 |
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S 52.3145 42.5264 40.8010
|
| 487 |
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S 52.3697 42.5408 40.8606
|
| 488 |
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S 52.3891 42.5370 40.8464
|
| 489 |
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S 52.4574 42.5270 40.8507
|
| 490 |
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S 52.5531 42.5767 40.8225
|
| 491 |
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S 52.5972 42.5167 40.7491
|
| 492 |
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S 52.5698 42.4292 40.6990
|
| 493 |
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S 52.5312 42.4882 40.7305
|
| 494 |
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S 52.4625 42.5434 40.7371
|
| 495 |
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S 52.3344 42.5989 40.6196
|
| 496 |
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S 52.3486 42.7187 40.4693
|
| 497 |
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S 52.3851 42.7920 40.4280
|
| 498 |
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S 52.4229 42.8639 40.4778
|
| 499 |
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S 52.4459 42.8891 40.5641
|
| 500 |
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S 52.4586 42.9286 40.5309
|
| 501 |
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S 52.5174 44.1420 40.5329
|
| 502 |
+
S 52.6308 46.0097 40.6451
|
1hiv_ligand_b355_782_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,95 @@
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|
| 1 |
+
93
|
| 2 |
+
93
|
| 3 |
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S 52.1886 42.1884 40.7661
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| 4 |
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|
| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 52.5709 42.5423 40.6001
|
| 19 |
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S 52.6252 42.5809 40.5410
|
| 20 |
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S 52.6632 42.5509 40.5155
|
| 21 |
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S 52.6637 42.5279 40.4572
|
| 22 |
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S 52.6477 42.5640 40.4452
|
| 23 |
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S 52.7051 42.5820 40.4899
|
| 24 |
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S 52.6510 42.5408 40.4735
|
| 25 |
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|
| 26 |
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S 52.4947 42.4586 40.4697
|
| 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 52.4866 42.6485 40.6429
|
| 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 52.4141 42.6993 40.6144
|
| 50 |
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S 52.3530 42.5960 40.6086
|
| 51 |
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S 52.2657 42.5837 40.5455
|
| 52 |
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|
| 53 |
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S 52.3611 42.6700 40.5244
|
| 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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S 52.6611 42.2822 40.3839
|
| 61 |
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S 52.6621 42.3460 40.2642
|
| 62 |
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S 52.6020 42.3648 40.2732
|
| 63 |
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S 52.5263 42.4791 40.3598
|
| 64 |
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S 52.4800 42.4726 40.4606
|
| 65 |
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S 52.4274 42.4534 40.5379
|
| 66 |
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S 52.4091 42.5134 40.5535
|
| 67 |
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S 52.3923 42.5419 40.5122
|
| 68 |
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S 52.3297 42.5951 40.4039
|
| 69 |
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S 52.2912 42.6559 40.3409
|
| 70 |
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S 52.3226 42.6632 40.2913
|
| 71 |
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S 52.3878 42.6681 40.2088
|
| 72 |
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S 52.4553 42.6458 40.2180
|
| 73 |
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S 52.4434 42.5929 40.3369
|
| 74 |
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S 52.4417 42.4908 40.3591
|
| 75 |
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S 52.4216 42.3619 40.3061
|
| 76 |
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S 52.4234 42.2677 40.2529
|
| 77 |
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S 52.4599 42.1803 40.2865
|
| 78 |
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S 52.4552 42.2121 40.3581
|
| 79 |
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S 52.4678 42.3394 40.4241
|
| 80 |
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S 52.4908 42.3638 40.4675
|
| 81 |
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S 52.5151 42.3075 40.4646
|
| 82 |
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S 52.5702 42.2850 40.5195
|
| 83 |
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S 52.5785 42.2733 40.5202
|
| 84 |
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S 52.5762 42.2346 40.4921
|
| 85 |
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S 52.5508 42.2220 40.5423
|
| 86 |
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S 52.5190 42.3095 40.5571
|
| 87 |
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|
| 88 |
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|
| 89 |
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S 52.3943 42.7758 40.6737
|
| 90 |
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S 52.5500 42.9163 40.7101
|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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S 52.5295 44.6706 40.6920
|
| 95 |
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S 52.4706 44.9236 40.7429
|
1hiv_ligand_b355_782_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,516 @@
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| 1 |
+
514
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| 2 |
+
514
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| 3 |
+
S 52.5395 42.3823 40.7918
|
| 4 |
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| 24 |
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| 27 |
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S 52.7257 42.6402 40.4856
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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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| 41 |
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| 47 |
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| 48 |
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| 50 |
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| 53 |
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| 77 |
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S 52.6438 42.3565 40.4566
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S 52.4918 42.4091 40.6092
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S 52.4872 42.6138 40.6214
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S 52.4002 42.7788 40.5677
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S 52.3470 42.8605 40.5583
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S 52.2919 42.8619 40.6044
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S 52.3356 42.8377 40.6275
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S 52.3142 42.7909 40.6224
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S 52.2682 42.7134 40.5728
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S 52.2450 42.5902 40.5105
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| 110 |
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S 52.2512 42.4328 40.4434
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| 111 |
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S 52.2575 42.4041 40.4641
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| 112 |
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S 52.2667 42.4930 40.4508
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| 113 |
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S 52.2952 42.5401 40.4914
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| 114 |
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S 52.3004 42.5874 40.5480
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| 115 |
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S 52.2823 42.6223 40.5743
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S 52.2975 42.6433 40.5112
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S 52.2764 42.6595 40.3970
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| 140 |
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S 51.3462 36.0139 41.5341
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S 51.4748 36.2497 41.7853
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| 213 |
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S 51.5441 36.3661 41.8969
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| 214 |
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S 51.4626 36.4825 41.9809
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| 215 |
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S 51.3653 36.6054 41.9944
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| 216 |
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S 51.4904 36.9294 42.3057
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| 220 |
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S 51.6211 37.0168 42.4298
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| 221 |
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S 51.7000 37.1504 42.4286
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| 222 |
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| 223 |
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S 51.6359 37.4189 42.5168
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| 225 |
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S 51.5062 37.5588 42.6143
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| 226 |
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S 51.4154 37.6948 42.6607
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S 51.3385 37.8600 42.7040
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S 51.3128 38.0195 42.7780
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| 229 |
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S 51.4514 38.1196 42.8518
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| 230 |
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S 51.5684 38.2483 42.8787
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| 231 |
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S 51.5874 38.3926 42.8565
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| 232 |
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S 51.6349 38.5190 42.7561
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| 233 |
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S 51.7421 38.6311 42.7386
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| 234 |
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S 51.8975 38.7293 42.6791
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| 235 |
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S 52.1744 38.7369 42.6004
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| 236 |
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S 52.4989 38.7519 42.6398
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| 237 |
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S 52.7557 38.7420 42.7255
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| 238 |
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S 52.8747 38.6870 42.7558
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| 239 |
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S 52.9318 38.6549 42.7339
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| 240 |
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S 52.9811 38.5712 42.7387
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| 241 |
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S 52.9819 38.4854 42.6681
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| 242 |
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S 53.0019 38.3480 42.6083
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| 243 |
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S 53.0631 38.2433 42.5530
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| 244 |
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S 53.0421 38.3189 42.4588
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| 245 |
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S 53.0447 38.3753 42.4092
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| 246 |
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S 53.1213 38.3937 42.3950
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| 247 |
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S 53.1257 38.3863 42.3991
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| 248 |
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S 53.1519 38.3783 42.4040
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| 249 |
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S 53.2517 38.3509 42.4734
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| 250 |
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S 53.3091 38.4114 42.6194
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| 251 |
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S 53.3118 38.5226 42.7337
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| 252 |
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S 53.2920 38.6181 42.8147
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| 253 |
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S 53.3124 38.6165 42.8972
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| 254 |
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S 53.3350 38.6310 43.0065
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| 255 |
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S 53.3436 38.6799 43.0187
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| 256 |
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S 53.3431 38.7710 42.9964
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| 257 |
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S 53.5347 38.8493 42.9542
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S 53.6054 38.8559 42.8972
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S 53.5868 38.8209 42.8451
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S 53.6421 38.6194 42.4114
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| 265 |
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S 53.6669 38.5142 42.3465
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| 266 |
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S 53.6621 38.4496 42.2650
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1hiv_ligand_b355_782_dock/MCpath33.xyz
ADDED
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| 1 |
+
154
|
| 2 |
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154
|
| 3 |
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1hiv_ligand_b355_782_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,229 @@
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| 1 |
+
227
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| 2 |
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227
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| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 38 |
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| 39 |
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| 40 |
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| 65 |
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| 67 |
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| 68 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 90 |
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| 91 |
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| 93 |
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| 128 |
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| 137 |
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| 138 |
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| 140 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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|
| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 154 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 206 |
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|
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|
| 209 |
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|
| 210 |
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| 212 |
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| 213 |
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| 214 |
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| 215 |
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|
| 216 |
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| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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|
| 221 |
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|
| 222 |
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|
| 223 |
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|
| 224 |
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|
| 225 |
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|
| 226 |
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|
| 227 |
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|
| 228 |
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|
| 229 |
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|
1hiv_ligand_b355_782_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
+
98
|
| 2 |
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98
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| 3 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 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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|
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|
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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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S 52.4615 42.4358 40.5520
|
| 66 |
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S 52.3530 42.4432 40.5840
|
| 67 |
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S 52.2705 42.4685 40.6224
|
| 68 |
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S 52.3095 42.4499 40.6750
|
| 69 |
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S 52.3899 42.4603 40.6691
|
| 70 |
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S 52.3669 42.5367 40.7004
|
| 71 |
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S 52.3134 42.6064 40.7434
|
| 72 |
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S 52.2826 42.5859 40.7040
|
| 73 |
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S 52.3049 42.5384 40.6231
|
| 74 |
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S 52.3086 42.5509 40.6055
|
| 75 |
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S 52.3008 42.5057 40.6632
|
| 76 |
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S 52.3097 42.5262 40.6765
|
| 77 |
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S 52.3527 42.5604 40.6048
|
| 78 |
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|
| 79 |
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S 52.5563 42.4781 40.4925
|
| 80 |
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S 52.6477 42.5276 40.4851
|
| 81 |
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S 52.6702 42.4988 40.3603
|
| 82 |
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S 52.6982 42.4936 40.2965
|
| 83 |
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S 52.7024 42.4195 40.3672
|
| 84 |
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|
| 85 |
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S 52.6401 42.2258 40.4980
|
| 86 |
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S 52.6151 42.2340 40.5436
|
| 87 |
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S 52.5844 42.3133 40.5750
|
| 88 |
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S 52.5358 42.4485 40.5961
|
| 89 |
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S 52.5375 42.5127 40.6555
|
| 90 |
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S 52.5636 42.5538 40.5569
|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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S 52.5058 42.7982 40.3541
|
| 95 |
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S 52.4593 42.8457 40.3412
|
| 96 |
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S 52.3782 42.9127 40.4076
|
| 97 |
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S 52.3133 43.0697 40.4855
|
| 98 |
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|
| 99 |
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S 52.2330 44.4169 40.6929
|
| 100 |
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S 52.3134 45.0497 40.7790
|
1hiv_ligand_b355_782_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,174 @@
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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 |
+
172
|
| 2 |
+
172
|
| 3 |
+
S 52.5261 42.0732 40.6147
|
| 4 |
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S 52.4688 42.1448 40.5566
|
| 5 |
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S 52.4410 42.2188 40.5318
|
| 6 |
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S 52.4901 42.2323 40.5241
|
| 7 |
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S 52.5937 42.2314 40.4931
|
| 8 |
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S 52.6511 42.2221 40.4577
|
| 9 |
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S 52.6419 42.1417 40.3842
|
| 10 |
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|
| 11 |
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|
| 12 |
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S 52.4564 42.0411 40.4783
|
| 13 |
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S 52.3869 42.1436 40.5883
|
| 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 52.3715 42.5122 40.5750
|
| 19 |
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S 52.4097 42.4978 40.5459
|
| 20 |
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S 52.4699 42.4790 40.5262
|
| 21 |
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S 52.4668 42.4973 40.4295
|
| 22 |
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S 52.4841 42.5167 40.3232
|
| 23 |
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S 52.5298 42.5040 40.3024
|
| 24 |
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S 52.5800 42.5209 40.3041
|
| 25 |
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S 52.6411 42.5292 40.3462
|
| 26 |
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S 52.6472 42.4780 40.3519
|
| 27 |
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S 52.5729 42.4162 40.3176
|
| 28 |
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S 52.4950 42.3749 40.3601
|
| 29 |
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S 52.4999 42.3674 40.4248
|
| 30 |
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S 52.5111 42.3789 40.4246
|
| 31 |
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S 52.5025 42.4009 40.3570
|
| 32 |
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S 52.4652 42.4240 40.4158
|
| 33 |
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S 52.4858 42.3742 40.5342
|
| 34 |
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S 52.4655 42.4062 40.5827
|
| 35 |
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S 52.4780 42.4654 40.6135
|
| 36 |
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S 52.4656 42.5499 40.5905
|
| 37 |
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S 52.4777 42.6227 40.5714
|
| 38 |
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S 52.4723 42.6788 40.5718
|
| 39 |
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S 52.5009 42.7294 40.5856
|
| 40 |
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S 52.4919 42.7295 40.6217
|
| 41 |
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S 52.4170 42.6882 40.6009
|
| 42 |
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S 52.3809 42.6315 40.5122
|
| 43 |
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S 52.3516 42.5305 40.4209
|
| 44 |
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S 52.3913 42.5089 40.3669
|
| 45 |
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S 52.4477 42.5760 40.4662
|
| 46 |
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S 52.5489 42.5954 40.5673
|
| 47 |
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S 52.5429 42.6099 40.6226
|
| 48 |
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S 52.6143 42.5992 40.6827
|
| 49 |
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S 52.6619 42.5985 40.7962
|
| 50 |
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S 52.5748 42.6638 40.8560
|
| 51 |
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S 52.4757 42.6882 40.8800
|
| 52 |
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S 52.4193 42.7543 40.8828
|
| 53 |
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S 52.3625 42.8558 40.8204
|
| 54 |
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S 52.2684 43.0372 40.8075
|
| 55 |
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S 52.2385 43.3365 40.8529
|
| 56 |
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S 52.2771 43.7570 40.9140
|
| 57 |
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S 52.2887 44.1043 40.9263
|
| 58 |
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S 52.3180 44.3044 40.9148
|
| 59 |
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S 52.3660 44.3984 41.0300
|
| 60 |
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S 52.3384 44.4128 41.1481
|
| 61 |
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S 52.2971 44.3863 41.1869
|
| 62 |
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S 52.3189 44.2911 41.2447
|
| 63 |
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S 52.3687 44.1949 41.3038
|
| 64 |
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S 52.4499 44.0803 41.4050
|
| 65 |
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S 52.5732 43.9684 41.4800
|
| 66 |
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S 52.5752 43.9805 41.5359
|
| 67 |
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S 52.5550 44.0289 41.6017
|
| 68 |
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S 52.4805 43.9405 41.6826
|
| 69 |
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S 52.4499 43.8754 41.7332
|
| 70 |
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S 52.4496 43.8669 41.8423
|
| 71 |
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S 52.4199 43.9027 41.9393
|
| 72 |
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S 52.4234 43.9743 42.0053
|
| 73 |
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S 52.5164 44.0452 42.0991
|
| 74 |
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S 52.5789 44.0772 42.2346
|
| 75 |
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S 52.6315 44.0380 42.2255
|
| 76 |
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S 52.5888 44.0300 42.1276
|
| 77 |
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S 52.5232 44.0080 42.0524
|
| 78 |
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S 52.5457 43.9466 42.1684
|
| 79 |
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S 52.5196 43.9805 42.2442
|
| 80 |
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S 52.4388 44.0321 42.2694
|
| 81 |
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S 52.4566 44.0844 42.2916
|
| 82 |
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S 52.5356 44.1079 42.4005
|
| 83 |
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S 52.6185 44.1396 42.4843
|
| 84 |
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S 52.6620 44.1723 42.5163
|
| 85 |
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S 52.6497 44.1632 42.6166
|
| 86 |
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S 52.6168 44.1416 42.6981
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| 87 |
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S 52.5836 44.1493 42.6905
|
| 88 |
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S 52.5730 44.1382 42.6446
|
| 89 |
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S 52.6097 44.1302 42.6543
|
| 90 |
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S 52.5668 44.1873 42.6358
|
| 91 |
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S 52.5309 44.2937 42.6062
|
| 92 |
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S 52.5197 44.4147 42.6457
|
| 93 |
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S 52.5321 44.4051 42.6170
|
| 94 |
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S 52.5220 44.4141 42.5601
|
| 95 |
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S 52.5060 44.4574 42.5084
|
| 96 |
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S 52.4742 44.4947 42.5093
|
| 97 |
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S 52.4693 44.5052 42.6349
|
| 98 |
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S 52.4130 44.5012 42.7312
|
| 99 |
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S 52.3685 44.5266 42.8012
|
| 100 |
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S 52.3109 44.5701 42.8618
|
| 101 |
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S 52.3348 44.5875 42.9662
|
| 102 |
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S 52.3986 44.5791 43.0956
|
| 103 |
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S 52.3811 44.5054 43.2463
|
| 104 |
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S 52.3912 44.4349 43.3807
|
| 105 |
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S 52.4014 44.3271 43.6094
|
| 106 |
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S 52.4829 44.2155 43.7209
|
| 107 |
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S 52.5909 44.1122 43.7256
|
| 108 |
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S 52.5930 44.0783 43.7911
|
| 109 |
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S 52.6004 44.1587 43.9458
|
| 110 |
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S 52.5876 44.2384 44.0141
|
| 111 |
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S 52.6751 44.3148 43.9705
|
| 112 |
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S 52.7805 44.3004 43.9464
|
| 113 |
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S 52.8466 44.2531 43.8057
|
| 114 |
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S 52.8357 44.2540 43.6444
|
| 115 |
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S 52.8372 44.2280 43.5425
|
| 116 |
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S 52.8425 44.2124 43.5553
|
| 117 |
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S 52.7894 44.2530 43.6015
|
| 118 |
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|
| 119 |
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S 52.6072 44.5344 43.6613
|
| 120 |
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|
| 121 |
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|
| 122 |
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S 52.5111 44.7288 43.5336
|
| 123 |
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S 52.6038 44.7278 43.5015
|
| 124 |
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S 52.5952 44.6763 43.4560
|
| 125 |
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S 52.5781 44.6536 43.4909
|
| 126 |
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S 52.5835 44.5906 43.6107
|
| 127 |
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S 52.6083 44.5483 43.6575
|
| 128 |
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S 52.6145 44.5320 43.6454
|
| 129 |
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S 52.6231 44.5344 43.6643
|
| 130 |
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S 52.5999 44.5225 43.6106
|
| 131 |
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S 52.5725 44.4651 43.6462
|
| 132 |
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S 52.5636 44.4831 43.6837
|
| 133 |
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S 52.5075 44.4697 43.6528
|
| 134 |
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S 52.4762 44.4244 43.6381
|
| 135 |
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S 52.4264 44.4956 43.5921
|
| 136 |
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S 52.4158 44.5481 43.5183
|
| 137 |
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S 52.3842 44.5469 43.4578
|
| 138 |
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S 52.4202 44.4718 43.3567
|
| 139 |
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S 52.4562 44.4238 43.3985
|
| 140 |
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S 52.5399 44.4086 43.5146
|
| 141 |
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S 52.5186 44.4728 43.5196
|
| 142 |
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S 52.4274 44.5464 43.4375
|
| 143 |
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S 52.4111 44.5396 43.5117
|
| 144 |
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S 52.5154 44.4350 43.5712
|
| 145 |
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S 52.5781 44.3259 43.5101
|
| 146 |
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S 52.5568 44.2940 43.4936
|
| 147 |
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S 52.6194 44.4360 43.4832
|
| 148 |
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S 52.6615 44.6260 43.5096
|
| 149 |
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S 52.6075 44.7177 43.6001
|
| 150 |
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|
| 151 |
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S 52.4822 44.8044 43.5925
|
| 152 |
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S 52.4195 44.7739 43.6062
|
| 153 |
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S 52.4539 44.6702 43.6254
|
| 154 |
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S 52.5264 44.5648 43.6821
|
| 155 |
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S 52.5368 44.4829 43.7370
|
| 156 |
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S 52.5019 44.4790 43.7306
|
| 157 |
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S 52.3895 44.3734 43.6457
|
| 158 |
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S 52.2815 44.3080 43.6813
|
| 159 |
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S 52.3144 44.2893 43.7194
|
| 160 |
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S 52.4362 44.3094 43.6640
|
| 161 |
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S 52.4617 44.3592 43.5945
|
| 162 |
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S 52.4314 44.4243 43.5040
|
| 163 |
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S 52.4351 44.4626 43.4385
|
| 164 |
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S 52.4046 44.3869 43.4435
|
| 165 |
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S 52.3543 44.3513 43.4120
|
| 166 |
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S 52.4041 44.3252 43.2925
|
| 167 |
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S 52.4451 44.3484 43.3421
|
| 168 |
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S 52.4152 44.4743 43.4186
|
| 169 |
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S 52.4287 44.6696 43.4840
|
| 170 |
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S 52.4105 44.8190 43.5285
|
| 171 |
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|
| 172 |
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|
| 173 |
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S 52.6229 45.6930 43.5690
|
| 174 |
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S 52.6957 46.2396 43.5259
|
1hiv_ligand_b355_782_dock/MCpath37.xyz
ADDED
|
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| 1 |
+
518
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| 2 |
+
518
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| 3 |
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S 52.5231 42.2320 40.5910
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| 4 |
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| 32 |
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| 33 |
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| 48 |
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| 49 |
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| 76 |
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| 77 |
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| 96 |
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| 100 |
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| 101 |
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| 110 |
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S 51.6119 40.5279 40.4095
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| 111 |
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S 51.7494 40.3545 40.4272
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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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| 252 |
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|
1hiv_ligand_b355_782_dock/MCpath38.xyz
ADDED
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| 1 |
+
287
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| 2 |
+
287
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| 3 |
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S 52.5152 42.3395 40.6657
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| 4 |
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S 52.4663 42.4081 40.6573
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S 52.6109 42.3534 40.5299
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| 23 |
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S 52.5398 42.6409 40.6190
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 39 |
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| 48 |
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S 52.2026 42.4132 40.5128
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| 67 |
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S 52.3877 42.7097 40.7344
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| 76 |
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S 52.5888 42.6399 40.6924
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S 52.6152 42.5925 40.6085
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S 52.6823 42.5226 40.3006
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S 52.6544 42.5095 40.1799
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S 52.6135 42.4700 40.1952
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| 89 |
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S 52.6662 42.3553 40.4257
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| 90 |
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S 52.5673 42.2186 40.3930
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S 52.5607 42.0544 40.4601
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S 52.5726 42.0211 40.4879
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| 94 |
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S 52.5618 42.1902 40.4939
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| 96 |
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S 52.5070 42.2946 40.5208
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| 97 |
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S 52.4845 42.3180 40.5260
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S 52.4755 42.4001 40.4755
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| 99 |
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S 52.5170 42.5702 40.4398
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| 100 |
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S 52.5087 42.6762 40.4284
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| 101 |
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S 52.5100 42.6246 40.5035
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S 52.5048 42.6020 40.5591
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| 103 |
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S 52.4453 42.6204 40.5461
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S 52.4718 42.7103 40.5418
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S 52.5339 42.8060 40.5299
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| 106 |
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S 52.5520 42.8073 40.4976
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S 52.5146 42.7717 40.4739
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| 108 |
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S 52.4731 42.7304 40.4936
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| 109 |
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S 52.4782 42.6394 40.5389
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| 110 |
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S 52.5199 42.5527 40.6013
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| 111 |
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S 52.5512 42.5591 40.6380
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| 112 |
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S 52.5638 42.6244 40.6041
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| 113 |
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S 52.5147 42.6878 40.6565
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| 114 |
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S 52.4414 42.6817 40.6873
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| 115 |
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S 52.4705 42.6257 40.7409
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| 116 |
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S 52.5746 42.5717 40.7763
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| 117 |
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S 52.6349 42.4588 40.7767
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| 118 |
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S 52.6117 42.3620 40.7069
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| 119 |
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S 52.6012 42.3139 40.6758
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| 120 |
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S 52.5701 42.2467 40.7100
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S 52.4724 42.2460 40.6998
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S 52.3499 42.2601 40.6310
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| 123 |
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S 52.1828 42.3026 40.5421
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| 124 |
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S 52.1578 42.2855 40.4954
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| 125 |
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S 52.2406 42.3592 40.4223
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| 126 |
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S 52.3562 42.4840 40.4476
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| 127 |
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S 52.3008 42.5935 40.4748
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| 128 |
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S 52.2848 42.6249 40.4540
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| 129 |
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S 52.2382 42.6432 40.4558
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S 52.2204 42.5899 40.4165
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S 52.2567 42.5908 40.4376
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S 52.3197 42.6132 40.4566
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S 52.3381 42.7146 40.5876
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S 52.4360 42.6739 40.6454
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S 52.5223 42.6459 40.6068
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S 52.5603 42.5546 40.5968
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S 52.5408 42.3773 40.6310
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S 52.5463 42.6765 40.3921
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S 52.3975 42.5645 40.5074
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S 52.3301 42.4942 40.5933
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S 52.3330 42.4418 40.7003
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S 52.3708 42.4600 40.8146
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S 52.4739 42.6499 40.6399
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S 52.4258 42.6502 40.5599
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S 52.2505 42.4841 40.4488
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S 52.3083 42.4917 40.4120
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S 52.3244 42.5198 40.4733
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S 52.4374 42.5185 40.4965
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S 52.4749 42.4316 40.5167
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S 52.4655 42.3351 40.5483
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S 52.4406 42.2988 40.5674
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S 52.4828 42.2598 40.5580
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S 52.5599 42.2820 40.5115
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S 52.6247 42.3067 40.5553
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S 52.6094 42.3459 40.5600
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| 213 |
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S 52.5137 42.4395 40.5060
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S 52.4076 42.5020 40.4774
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| 215 |
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S 52.3277 42.5399 40.4796
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| 216 |
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S 52.3032 42.4674 40.5394
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S 52.4090 42.3494 40.5473
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| 218 |
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S 52.5334 42.2865 40.4773
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| 219 |
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S 52.5654 42.2616 40.4876
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| 220 |
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S 52.5590 42.3212 40.5170
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S 52.5693 42.3756 40.4889
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| 222 |
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S 52.6067 42.4837 40.4552
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| 223 |
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S 52.6432 42.5061 40.4604
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| 224 |
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S 52.6586 42.5357 40.4422
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| 225 |
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S 52.6569 42.5645 40.5116
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| 226 |
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S 52.6027 42.5788 40.6270
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| 227 |
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S 52.5415 42.5928 40.6635
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| 228 |
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S 52.5931 42.5729 40.6914
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| 229 |
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S 52.5949 42.5953 40.7254
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| 230 |
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S 52.5088 42.5997 40.7615
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| 231 |
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S 52.3818 42.6052 40.8270
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| 232 |
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S 52.3290 42.6260 40.7249
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| 233 |
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S 52.3670 42.6768 40.6099
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| 234 |
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S 52.4344 42.6860 40.5291
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| 235 |
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S 52.5021 42.6961 40.5699
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| 236 |
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S 52.5285 42.7030 40.5689
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| 237 |
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S 52.5613 42.6230 40.6331
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| 238 |
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S 52.5348 42.6195 40.6360
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| 239 |
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S 52.4436 42.5729 40.5313
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| 240 |
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S 52.3754 42.4949 40.4758
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| 241 |
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S 52.3174 42.4578 40.4960
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S 52.3054 42.4294 40.4662
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| 243 |
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S 52.3332 42.3830 40.4354
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| 244 |
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S 52.3098 42.3269 40.4475
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| 245 |
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S 52.3891 42.2911 40.4993
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| 246 |
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S 52.5176 42.2749 40.5618
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| 247 |
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S 52.5372 42.2992 40.5399
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| 248 |
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S 52.4878 42.3745 40.5169
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| 249 |
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S 52.4656 42.3924 40.5196
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| 250 |
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S 52.5150 42.3561 40.6097
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| 251 |
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S 52.5456 42.3073 40.6943
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| 252 |
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S 52.5910 42.2878 40.6875
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| 253 |
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S 52.6028 42.2925 40.5913
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| 254 |
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S 52.6153 42.3495 40.5407
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| 255 |
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S 52.6221 42.3219 40.5749
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| 256 |
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S 52.6209 42.3226 40.6424
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S 52.5684 42.3364 40.6596
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S 52.6200 42.4349 40.5857
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| 259 |
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S 52.5920 42.4671 40.4837
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| 260 |
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S 52.5029 42.3841 40.4326
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| 261 |
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S 52.4743 42.3457 40.3910
|
| 262 |
+
S 52.5929 42.4080 40.4359
|
| 263 |
+
S 52.6322 42.4811 40.4691
|
| 264 |
+
S 52.6025 42.5341 40.5460
|
| 265 |
+
S 52.5819 42.5052 40.6240
|
| 266 |
+
S 52.5538 42.4876 40.7252
|
| 267 |
+
S 52.4208 42.5216 40.7372
|
| 268 |
+
S 52.2595 42.5004 40.6907
|
| 269 |
+
S 52.3040 42.5263 40.6691
|
| 270 |
+
S 52.3118 42.5664 40.6532
|
| 271 |
+
S 52.3104 42.5141 40.6824
|
| 272 |
+
S 52.2744 42.4383 40.7203
|
| 273 |
+
S 52.2570 42.3249 40.7173
|
| 274 |
+
S 52.3076 42.2811 40.6501
|
| 275 |
+
S 52.3935 42.3314 40.5046
|
| 276 |
+
S 52.4566 42.4063 40.4000
|
| 277 |
+
S 52.5109 42.3400 40.4100
|
| 278 |
+
S 52.5569 42.2923 40.4403
|
| 279 |
+
S 52.5409 42.3443 40.4389
|
| 280 |
+
S 52.6131 42.4704 40.3975
|
| 281 |
+
S 52.6036 42.5654 40.4142
|
| 282 |
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S 52.5339 42.6579 40.4482
|
| 283 |
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S 52.5028 42.6883 40.4328
|
| 284 |
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S 52.5372 42.7195 40.3754
|
| 285 |
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S 52.5313 42.7970 40.3256
|
| 286 |
+
S 52.5323 42.8763 40.3488
|
| 287 |
+
S 52.5227 42.9807 40.3498
|
| 288 |
+
S 52.4923 44.1237 40.4059
|
| 289 |
+
S 52.4080 45.4855 40.5359
|
1hiv_ligand_b355_782_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,98 @@
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|
| 1 |
+
96
|
| 2 |
+
96
|
| 3 |
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S 52.6878 42.2538 40.5692
|
| 4 |
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S 52.6848 42.2396 40.4800
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 52.7316 42.1637 40.4776
|
| 10 |
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S 52.7684 42.1736 40.4797
|
| 11 |
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S 52.8123 42.2010 40.5085
|
| 12 |
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S 52.7665 42.2588 40.5948
|
| 13 |
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S 52.7097 42.2861 40.6889
|
| 14 |
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S 52.5937 42.3801 40.7087
|
| 15 |
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S 52.4840 42.4550 40.7029
|
| 16 |
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S 52.4717 42.4268 40.6404
|
| 17 |
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S 52.4588 42.3772 40.5193
|
| 18 |
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S 52.5604 42.3309 40.4395
|
| 19 |
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S 52.6323 42.3045 40.3848
|
| 20 |
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S 52.6533 42.3414 40.3794
|
| 21 |
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S 52.6741 42.3883 40.3395
|
| 22 |
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S 52.7109 42.4329 40.2837
|
| 23 |
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S 52.7143 42.3723 40.2344
|
| 24 |
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S 52.6881 42.3372 40.2573
|
| 25 |
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S 52.6550 42.3446 40.3387
|
| 26 |
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S 52.6198 42.3387 40.4455
|
| 27 |
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S 52.6056 42.2990 40.4652
|
| 28 |
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S 52.5654 42.3615 40.4859
|
| 29 |
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S 52.5802 42.3811 40.5487
|
| 30 |
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S 52.5927 42.4348 40.6008
|
| 31 |
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S 52.5089 42.4736 40.6069
|
| 32 |
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S 52.3844 42.5076 40.6039
|
| 33 |
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S 52.2480 42.5392 40.5935
|
| 34 |
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S 52.1169 42.6070 40.5964
|
| 35 |
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S 52.1094 42.6910 40.6315
|
| 36 |
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S 52.1350 42.7536 40.7043
|
| 37 |
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S 52.2009 42.7760 40.7746
|
| 38 |
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S 52.2403 42.7216 40.8478
|
| 39 |
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S 52.2342 42.6563 40.8459
|
| 40 |
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S 52.2471 42.6663 40.8077
|
| 41 |
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S 52.2618 42.6712 40.7476
|
| 42 |
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S 52.2743 42.6048 40.7302
|
| 43 |
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S 52.3600 42.5807 40.6877
|
| 44 |
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S 52.3743 42.5873 40.5349
|
| 45 |
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S 52.3167 42.5081 40.3014
|
| 46 |
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|
| 47 |
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S 52.3902 42.3706 40.1827
|
| 48 |
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S 52.4646 42.3025 40.3156
|
| 49 |
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S 52.5465 42.2647 40.3790
|
| 50 |
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S 52.5944 42.3153 40.4493
|
| 51 |
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S 52.5958 42.4644 40.5161
|
| 52 |
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S 52.5660 42.6413 40.5997
|
| 53 |
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S 52.5160 42.7394 40.6448
|
| 54 |
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S 52.4158 42.7643 40.6497
|
| 55 |
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S 52.3726 42.7022 40.6302
|
| 56 |
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S 52.3574 42.6418 40.5726
|
| 57 |
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S 52.4198 42.6164 40.4868
|
| 58 |
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S 52.5355 42.5982 40.4167
|
| 59 |
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S 52.6519 42.5682 40.3964
|
| 60 |
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S 52.7138 42.5853 40.4253
|
| 61 |
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S 52.7199 42.5498 40.4008
|
| 62 |
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S 52.6592 42.4526 40.3291
|
| 63 |
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S 52.4819 42.3910 40.3054
|
| 64 |
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S 52.4022 42.3079 40.4001
|
| 65 |
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S 52.5081 42.2377 40.4585
|
| 66 |
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S 52.6292 42.2142 40.5933
|
| 67 |
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S 52.6860 42.2036 40.6973
|
| 68 |
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S 52.5961 42.1971 40.7101
|
| 69 |
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S 52.5487 42.2327 40.7059
|
| 70 |
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S 52.5343 42.2651 40.7454
|
| 71 |
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S 52.5079 42.3899 40.7589
|
| 72 |
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S 52.4510 42.4692 40.7075
|
| 73 |
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S 52.4325 42.5281 40.7234
|
| 74 |
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S 52.4853 42.6003 40.7275
|
| 75 |
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S 52.4891 42.7060 40.6182
|
| 76 |
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S 52.5109 42.7509 40.5092
|
| 77 |
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S 52.4725 42.7014 40.3985
|
| 78 |
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S 52.4324 42.5659 40.3165
|
| 79 |
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S 52.4025 42.4241 40.3049
|
| 80 |
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S 52.3699 42.3722 40.3107
|
| 81 |
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S 52.3531 42.3023 40.3495
|
| 82 |
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S 52.3486 42.3001 40.4155
|
| 83 |
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S 52.3310 42.2798 40.4284
|
| 84 |
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S 52.3870 42.3312 40.4243
|
| 85 |
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S 52.4502 42.3492 40.4224
|
| 86 |
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S 52.4793 42.3660 40.4815
|
| 87 |
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S 52.4937 42.4291 40.5975
|
| 88 |
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S 52.5211 42.4734 40.6907
|
| 89 |
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S 52.5192 42.5508 40.7095
|
| 90 |
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S 52.6151 42.6876 40.6809
|
| 91 |
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S 52.5928 42.7635 40.6435
|
| 92 |
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S 52.4738 42.8507 40.6912
|
| 93 |
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S 52.3218 42.8954 40.7443
|
| 94 |
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S 52.2609 42.9326 40.7351
|
| 95 |
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S 52.3386 43.2184 40.7222
|
| 96 |
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S 52.4729 43.8003 40.7851
|
| 97 |
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S 52.5954 44.4027 40.6921
|
| 98 |
+
S 52.6770 44.8592 40.6460
|
1hiv_ligand_b355_782_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,1052 @@
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|
| 1 |
+
1050
|
| 2 |
+
1050
|
| 3 |
+
S 52.5599 42.0683 40.6502
|
| 4 |
+
S 52.5975 42.1256 40.6392
|
| 5 |
+
S 52.5930 42.2108 40.6507
|
| 6 |
+
S 52.6032 42.3116 40.6715
|
| 7 |
+
S 52.6591 42.3611 40.6312
|
| 8 |
+
S 52.6842 42.4110 40.5529
|
| 9 |
+
S 52.6805 42.3383 40.5158
|
| 10 |
+
S 52.6310 42.2206 40.5306
|
| 11 |
+
S 52.5800 42.0776 40.4844
|
| 12 |
+
S 52.5921 42.0382 40.4361
|
| 13 |
+
S 52.6280 42.0793 40.4103
|
| 14 |
+
S 52.6420 42.0985 40.4592
|
| 15 |
+
S 52.6219 42.1769 40.4930
|
| 16 |
+
S 52.5202 42.2877 40.5185
|
| 17 |
+
S 52.4877 42.3598 40.5715
|
| 18 |
+
S 52.4588 42.3710 40.5999
|
| 19 |
+
S 52.4224 42.3388 40.6352
|
| 20 |
+
S 52.4313 42.3596 40.6771
|
| 21 |
+
S 52.4932 42.3725 40.6795
|
| 22 |
+
S 52.6028 42.3089 40.5557
|
| 23 |
+
S 52.6492 42.3044 40.4517
|
| 24 |
+
S 52.6040 42.3289 40.4298
|
| 25 |
+
S 52.5386 42.3690 40.4593
|
| 26 |
+
S 52.4681 42.3841 40.5363
|
| 27 |
+
S 52.4123 42.4209 40.6243
|
| 28 |
+
S 52.3852 42.4210 40.6689
|
| 29 |
+
S 52.3895 42.4834 40.6521
|
| 30 |
+
S 52.4756 42.5278 40.5897
|
| 31 |
+
S 52.5854 42.5895 40.4985
|
| 32 |
+
S 52.7027 42.7202 40.4359
|
| 33 |
+
S 52.7808 42.7367 40.3915
|
| 34 |
+
S 52.7984 42.7007 40.4437
|
| 35 |
+
S 52.7739 42.6556 40.5592
|
| 36 |
+
S 52.7221 42.6348 40.6901
|
| 37 |
+
S 52.6475 42.6735 40.7058
|
| 38 |
+
S 52.5807 42.6792 40.6654
|
| 39 |
+
S 52.4865 42.5820 40.6532
|
| 40 |
+
S 52.4305 42.5433 40.5782
|
| 41 |
+
S 52.3940 42.5786 40.5243
|
| 42 |
+
S 52.4226 42.6459 40.4595
|
| 43 |
+
S 52.4625 42.7069 40.4287
|
| 44 |
+
S 52.4047 42.7149 40.3840
|
| 45 |
+
S 52.3871 42.6844 40.4145
|
| 46 |
+
S 52.3896 42.6344 40.4155
|
| 47 |
+
S 52.3599 42.5964 40.4115
|
| 48 |
+
S 52.3612 42.5741 40.4199
|
| 49 |
+
S 52.4054 42.5753 40.4823
|
| 50 |
+
S 52.4493 42.5379 40.5959
|
| 51 |
+
S 52.4513 42.5224 40.6304
|
| 52 |
+
S 52.4400 42.5148 40.5682
|
| 53 |
+
S 52.4449 42.4483 40.5070
|
| 54 |
+
S 52.4706 42.4117 40.4832
|
| 55 |
+
S 52.5225 42.3582 40.4940
|
| 56 |
+
S 52.5372 42.3738 40.4323
|
| 57 |
+
S 52.5151 42.4285 40.3975
|
| 58 |
+
S 52.5046 42.5205 40.3694
|
| 59 |
+
S 52.5187 42.6108 40.3658
|
| 60 |
+
S 52.5136 42.7114 40.3830
|
| 61 |
+
S 52.4611 42.7833 40.3727
|
| 62 |
+
S 52.3979 42.8379 40.4065
|
| 63 |
+
S 52.3412 42.8515 40.5190
|
| 64 |
+
S 52.2729 42.8248 40.6914
|
| 65 |
+
S 52.2789 42.7255 40.8102
|
| 66 |
+
S 52.3261 42.6455 40.7971
|
| 67 |
+
S 52.3085 42.5763 40.6977
|
| 68 |
+
S 52.2301 42.4911 40.6816
|
| 69 |
+
S 52.1711 42.3632 40.5865
|
| 70 |
+
S 52.1813 42.3267 40.5842
|
| 71 |
+
S 52.2082 42.3066 40.5890
|
| 72 |
+
S 52.2309 42.3150 40.5642
|
| 73 |
+
S 52.2833 42.3633 40.5412
|
| 74 |
+
S 52.3230 42.4219 40.5545
|
| 75 |
+
S 52.3777 42.4654 40.5623
|
| 76 |
+
S 52.4132 42.5615 40.5613
|
| 77 |
+
S 52.5097 42.5978 40.6646
|
| 78 |
+
S 52.5256 42.6500 40.7699
|
| 79 |
+
S 52.4323 42.6914 40.8093
|
| 80 |
+
S 52.3660 42.6869 40.7863
|
| 81 |
+
S 52.2782 42.6266 40.7822
|
| 82 |
+
S 52.2145 42.5865 40.8390
|
| 83 |
+
S 52.1966 42.5873 40.8265
|
| 84 |
+
S 52.2113 42.5192 40.7820
|
| 85 |
+
S 52.2612 42.4432 40.7590
|
| 86 |
+
S 52.2648 42.4278 40.6463
|
| 87 |
+
S 52.2197 42.4028 40.5255
|
| 88 |
+
S 52.1663 42.4149 40.4351
|
| 89 |
+
S 52.1875 42.3929 40.3476
|
| 90 |
+
S 52.2833 42.3470 40.2576
|
| 91 |
+
S 52.3378 42.4076 40.2514
|
| 92 |
+
S 52.3297 42.4926 40.2521
|
| 93 |
+
S 52.3844 42.6001 40.2957
|
| 94 |
+
S 52.4999 42.6849 40.4160
|
| 95 |
+
S 52.5898 42.6883 40.6035
|
| 96 |
+
S 52.6556 42.6358 40.7124
|
| 97 |
+
S 52.6398 42.6262 40.8089
|
| 98 |
+
S 52.6599 42.5657 40.8140
|
| 99 |
+
S 52.7149 42.4618 40.8288
|
| 100 |
+
S 52.6324 42.3915 40.8462
|
| 101 |
+
S 52.5420 42.4314 40.9042
|
| 102 |
+
S 52.4075 42.4775 40.9341
|
| 103 |
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1hiv_ligand_b355_782_dock/MCpath40.xyz
ADDED
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@@ -0,0 +1,400 @@
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| 1 |
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398
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| 2 |
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1hiv_ligand_b355_782_dock/MCpath41.xyz
ADDED
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| 1 |
+
1070
|
| 2 |
+
1070
|
| 3 |
+
S 52.2976 42.0929 40.5774
|
| 4 |
+
S 52.3654 42.1129 40.5980
|
| 5 |
+
S 52.4218 42.1352 40.5728
|
| 6 |
+
S 52.4096 42.1875 40.5992
|
| 7 |
+
S 52.4213 42.2403 40.6081
|
| 8 |
+
S 52.3929 42.2802 40.7126
|
| 9 |
+
S 52.3121 42.2947 40.7951
|
| 10 |
+
S 52.2110 42.2259 40.7963
|
| 11 |
+
S 52.1432 42.1241 40.6793
|
| 12 |
+
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1hiv_ligand_b355_782_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
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111
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| 2 |
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111
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| 40 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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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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| 76 |
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| 77 |
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| 79 |
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| 80 |
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| 81 |
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| 88 |
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|
| 94 |
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| 95 |
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| 96 |
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| 103 |
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| 106 |
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| 108 |
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|
| 113 |
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|
1hiv_ligand_b355_782_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,698 @@
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|
| 1 |
+
696
|
| 2 |
+
696
|
| 3 |
+
S 52.5816 42.0268 40.3677
|
| 4 |
+
S 52.6028 42.0573 40.3579
|
| 5 |
+
S 52.5400 42.1043 40.3868
|
| 6 |
+
S 52.4821 42.1869 40.4251
|
| 7 |
+
S 52.4747 42.2456 40.5202
|
| 8 |
+
S 52.4590 42.2826 40.5725
|
| 9 |
+
S 52.4591 42.3179 40.5303
|
| 10 |
+
S 52.5184 42.3330 40.4378
|
| 11 |
+
S 52.5226 42.3158 40.4681
|
| 12 |
+
S 52.4698 42.2938 40.4736
|
| 13 |
+
S 52.5034 42.2750 40.4866
|
| 14 |
+
S 52.5972 42.2822 40.5446
|
| 15 |
+
S 52.6859 42.2954 40.5656
|
| 16 |
+
S 52.6852 42.3538 40.6010
|
| 17 |
+
S 52.6092 42.3746 40.6930
|
| 18 |
+
S 52.5373 42.3672 40.7891
|
| 19 |
+
S 52.3819 42.3806 40.8330
|
| 20 |
+
S 52.2658 42.3874 40.7780
|
| 21 |
+
S 52.2291 42.4354 40.6586
|
| 22 |
+
S 52.3621 42.5193 40.5474
|
| 23 |
+
S 52.5512 42.5666 40.3966
|
| 24 |
+
S 52.6857 42.6885 40.3165
|
| 25 |
+
S 52.6675 42.7896 40.2400
|
| 26 |
+
S 52.6373 42.7647 40.2204
|
| 27 |
+
S 52.5581 42.6519 40.3256
|
| 28 |
+
S 52.5103 42.5649 40.4297
|
| 29 |
+
S 52.5228 42.4452 40.5169
|
| 30 |
+
S 52.5757 42.3391 40.6073
|
| 31 |
+
S 52.6310 42.3056 40.7033
|
| 32 |
+
S 52.6438 42.3384 40.7444
|
| 33 |
+
S 52.6291 42.3148 40.7409
|
| 34 |
+
S 52.5722 42.3052 40.6823
|
| 35 |
+
S 52.5177 42.2707 40.6572
|
| 36 |
+
S 52.4369 42.3193 40.5839
|
| 37 |
+
S 52.4235 42.3943 40.4695
|
| 38 |
+
S 52.4210 42.4682 40.3863
|
| 39 |
+
S 52.4731 42.4658 40.3999
|
| 40 |
+
S 52.5460 42.4210 40.4500
|
| 41 |
+
S 52.6095 42.4426 40.4883
|
| 42 |
+
S 52.7116 42.5427 40.5332
|
| 43 |
+
S 52.6861 42.6386 40.5678
|
| 44 |
+
S 52.5965 42.6823 40.6031
|
| 45 |
+
S 52.5344 42.7022 40.6052
|
| 46 |
+
S 52.4346 42.7193 40.6029
|
| 47 |
+
S 52.3619 42.6882 40.6098
|
| 48 |
+
S 52.3809 42.6324 40.6041
|
| 49 |
+
S 52.4799 42.5619 40.5406
|
| 50 |
+
S 52.5887 42.5442 40.4503
|
| 51 |
+
S 52.6922 42.4963 40.4153
|
| 52 |
+
S 52.7052 42.4765 40.4617
|
| 53 |
+
S 52.6624 42.4781 40.4193
|
| 54 |
+
S 52.5557 42.4401 40.4286
|
| 55 |
+
S 52.4284 42.5247 40.5466
|
| 56 |
+
S 52.3609 42.6851 40.5931
|
| 57 |
+
S 52.3059 42.7873 40.5967
|
| 58 |
+
S 52.2798 42.8834 40.5984
|
| 59 |
+
S 52.2948 42.8693 40.5776
|
| 60 |
+
S 52.2624 42.7407 40.6022
|
| 61 |
+
S 52.3372 42.6418 40.5673
|
| 62 |
+
S 52.4170 42.6186 40.5361
|
| 63 |
+
S 52.4756 42.5951 40.4999
|
| 64 |
+
S 52.5415 42.4599 40.5105
|
| 65 |
+
S 52.5937 42.3636 40.5251
|
| 66 |
+
S 52.5620 42.3728 40.5367
|
| 67 |
+
S 52.5063 42.4235 40.5195
|
| 68 |
+
S 52.4239 42.4882 40.4807
|
| 69 |
+
S 52.3464 42.5276 40.4676
|
| 70 |
+
S 52.4451 42.5813 40.5600
|
| 71 |
+
S 52.5025 42.5831 40.6093
|
| 72 |
+
S 52.5616 42.5164 40.6153
|
| 73 |
+
S 52.5826 42.5058 40.5982
|
| 74 |
+
S 52.4720 42.5556 40.4426
|
| 75 |
+
S 52.3765 42.6247 40.3238
|
| 76 |
+
S 52.3376 42.5552 40.3163
|
| 77 |
+
S 52.3861 42.4705 40.2660
|
| 78 |
+
S 52.3685 42.3911 40.2335
|
| 79 |
+
S 52.3503 42.3706 40.2223
|
| 80 |
+
S 52.3249 42.3875 40.3220
|
| 81 |
+
S 52.3172 42.4785 40.4226
|
| 82 |
+
S 52.3463 42.5860 40.4843
|
| 83 |
+
S 52.3591 42.6346 40.5371
|
| 84 |
+
S 52.3227 42.6019 40.6276
|
| 85 |
+
S 52.3129 42.5290 40.7251
|
| 86 |
+
S 52.3577 42.4737 40.6925
|
| 87 |
+
S 52.3837 42.4230 40.6798
|
| 88 |
+
S 52.4616 42.4041 40.6294
|
| 89 |
+
S 52.5299 42.4106 40.5690
|
| 90 |
+
S 52.5846 42.4655 40.5397
|
| 91 |
+
S 52.6065 42.4774 40.5071
|
| 92 |
+
S 52.5849 42.4765 40.5392
|
| 93 |
+
S 52.5409 42.5113 40.4963
|
| 94 |
+
S 52.4802 42.5267 40.4649
|
| 95 |
+
S 52.4486 42.5014 40.4226
|
| 96 |
+
S 52.4014 42.4562 40.4050
|
| 97 |
+
S 52.3939 42.4959 40.4222
|
| 98 |
+
S 52.4153 42.5176 40.4396
|
| 99 |
+
S 52.3919 42.5381 40.4230
|
| 100 |
+
S 52.3928 42.5273 40.4409
|
| 101 |
+
S 52.3796 42.4799 40.4678
|
| 102 |
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|
1hiv_ligand_b355_782_dock/MCpath44.xyz
ADDED
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|
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|
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|
|
| 1 |
+
137
|
| 2 |
+
137
|
| 3 |
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S 52.4441 42.3569 40.6573
|
| 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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S 52.6713 42.3650 40.3224
|
| 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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S 52.2366 42.4017 40.5178
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| 47 |
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S 52.2619 42.4939 40.4049
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| 48 |
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S 52.3673 42.5863 40.3808
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| 49 |
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S 52.5273 42.5746 40.3690
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| 50 |
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S 52.6566 42.5965 40.3263
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| 51 |
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| 52 |
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S 52.7981 42.5238 40.2634
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| 53 |
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S 52.9325 42.4454 40.2932
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| 54 |
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S 53.0989 42.4229 40.3685
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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 54.2131 41.3288 40.4150
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| 69 |
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S 54.0878 41.1645 40.4898
|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 53.7693 40.7197 40.4216
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| 74 |
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S 53.5640 40.6532 40.4296
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| 75 |
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| 76 |
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S 53.0250 40.7119 40.5133
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| 77 |
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S 52.8024 40.6784 40.4703
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| 78 |
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S 52.5738 40.6126 40.4187
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| 79 |
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S 52.3674 40.4826 40.4764
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| 80 |
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S 52.1802 40.4089 40.5578
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| 81 |
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S 52.0475 40.3139 40.5235
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| 82 |
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|
| 83 |
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S 51.8330 40.2478 40.3977
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| 84 |
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| 85 |
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| 86 |
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S 51.4459 40.4436 40.3778
|
| 87 |
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S 51.3861 40.5311 40.3907
|
| 88 |
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S 51.3458 40.6438 40.4806
|
| 89 |
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S 51.3383 40.7258 40.5493
|
| 90 |
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S 51.3180 40.8223 40.6004
|
| 91 |
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S 51.2584 40.8023 40.5581
|
| 92 |
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S 51.1857 40.7754 40.5523
|
| 93 |
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S 51.0931 40.7838 40.6624
|
| 94 |
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S 51.0592 40.7691 40.6655
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| 95 |
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S 51.1186 40.7161 40.7091
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| 96 |
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S 51.1946 40.7608 40.7244
|
| 97 |
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S 51.2966 40.8571 40.7022
|
| 98 |
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S 51.4177 40.9713 40.6955
|
| 99 |
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S 51.4040 41.0104 40.7231
|
| 100 |
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S 51.2779 41.0172 40.7846
|
| 101 |
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S 51.1072 41.0501 40.8190
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| 102 |
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S 50.8975 41.1213 40.7474
|
| 103 |
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S 50.7053 41.2906 40.6219
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| 104 |
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S 50.6138 41.5012 40.5282
|
| 105 |
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S 50.5631 41.6572 40.5676
|
| 106 |
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S 50.5645 41.7900 40.6104
|
| 107 |
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S 50.6697 41.7621 40.6054
|
| 108 |
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S 50.7189 41.7238 40.5901
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| 109 |
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S 50.6788 41.7679 40.5581
|
| 110 |
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S 50.6824 41.8854 40.6347
|
| 111 |
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S 50.6684 42.0531 40.6746
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| 112 |
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S 50.5330 42.2319 40.7066
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| 113 |
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S 50.4533 42.3250 40.7882
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| 114 |
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S 50.3906 42.4114 40.8413
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| 115 |
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S 50.2718 42.5402 40.8714
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| 116 |
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S 50.1745 42.7456 40.9600
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| 117 |
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S 50.1543 42.9979 40.9211
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| 118 |
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S 50.1905 43.2404 40.9232
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| 119 |
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S 50.2391 43.4059 41.0311
|
| 120 |
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S 50.3481 43.5490 41.0972
|
| 121 |
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S 50.5632 43.7123 41.2005
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| 122 |
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S 50.8031 43.8451 41.2792
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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|
| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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|
| 139 |
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S 51.3365 44.8891 41.4477
|
1hiv_ligand_b355_782_dock/MCpath45.xyz
ADDED
|
@@ -0,0 +1,172 @@
|
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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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|
|
|
|
|
|
|
|
|
|
|
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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 |
+
170
|
| 2 |
+
170
|
| 3 |
+
S 52.3893 42.4579 40.7075
|
| 4 |
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S 52.3311 42.4772 40.6441
|
| 5 |
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S 52.2815 42.5183 40.5801
|
| 6 |
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S 52.2149 42.5292 40.5527
|
| 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 52.6119 42.5715 40.6399
|
| 24 |
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S 52.5810 42.5197 40.6643
|
| 25 |
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|
| 26 |
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S 52.3664 42.5095 40.6838
|
| 27 |
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S 52.3576 42.4492 40.6822
|
| 28 |
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|
| 29 |
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S 52.4666 42.3782 40.5728
|
| 30 |
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|
| 31 |
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|
| 32 |
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S 52.3168 42.3372 40.3913
|
| 33 |
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S 52.3578 42.2801 40.3629
|
| 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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S 52.6578 42.6100 40.6808
|
| 41 |
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S 52.6409 42.5712 40.6049
|
| 42 |
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S 52.6144 42.5475 40.5066
|
| 43 |
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S 52.5908 42.5385 40.5056
|
| 44 |
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S 52.5545 42.5805 40.5866
|
| 45 |
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S 52.4697 42.6618 40.6514
|
| 46 |
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S 52.3582 42.7731 40.6205
|
| 47 |
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S 52.3386 42.7432 40.5384
|
| 48 |
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S 52.2991 42.6819 40.5148
|
| 49 |
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S 52.2776 42.6558 40.5051
|
| 50 |
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S 52.3185 42.5666 40.5533
|
| 51 |
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S 52.3309 42.4605 40.6151
|
| 52 |
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S 52.3981 42.4137 40.7070
|
| 53 |
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S 52.5046 42.3577 40.6138
|
| 54 |
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S 52.6232 42.3653 40.5270
|
| 55 |
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S 52.6901 42.4410 40.5032
|
| 56 |
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S 52.7461 42.5179 40.4402
|
| 57 |
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S 52.7846 42.5905 40.4007
|
| 58 |
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S 52.7580 42.5911 40.3876
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| 59 |
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S 52.6628 42.6050 40.4023
|
| 60 |
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S 52.5710 42.5923 40.3456
|
| 61 |
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S 52.5549 42.5153 40.2391
|
| 62 |
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S 52.5470 42.4294 40.1960
|
| 63 |
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S 52.5857 42.3085 40.2684
|
| 64 |
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S 52.6186 42.2054 40.3507
|
| 65 |
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S 52.6992 42.2281 40.4524
|
| 66 |
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S 52.7445 42.3417 40.5668
|
| 67 |
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S 52.7457 42.4733 40.6110
|
| 68 |
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S 52.6939 42.5858 40.6301
|
| 69 |
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S 52.7113 42.6706 40.6483
|
| 70 |
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S 52.7127 42.7071 40.6116
|
| 71 |
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S 52.6442 42.6845 40.5204
|
| 72 |
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S 52.5371 42.6058 40.3886
|
| 73 |
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S 52.4233 42.5141 40.4262
|
| 74 |
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S 52.3567 42.4613 40.4563
|
| 75 |
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S 52.3735 42.4609 40.4905
|
| 76 |
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S 52.4322 42.4467 40.4491
|
| 77 |
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S 52.4853 42.4348 40.4044
|
| 78 |
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S 52.6041 42.4408 40.3757
|
| 79 |
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S 52.6765 42.4119 40.4476
|
| 80 |
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S 52.7027 42.3688 40.5920
|
| 81 |
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S 52.6374 42.2537 40.6584
|
| 82 |
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S 52.5080 42.2307 40.6087
|
| 83 |
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S 52.4023 42.2891 40.5097
|
| 84 |
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S 52.3236 42.3413 40.4159
|
| 85 |
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S 52.3022 42.3807 40.3948
|
| 86 |
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S 52.3327 42.4645 40.4537
|
| 87 |
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S 52.3298 42.5628 40.4303
|
| 88 |
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S 52.3677 42.5947 40.4051
|
| 89 |
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S 52.3980 42.6425 40.4747
|
| 90 |
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S 52.3765 42.7158 40.5192
|
| 91 |
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S 52.4998 42.7100 40.5548
|
| 92 |
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S 52.6484 42.7396 40.5960
|
| 93 |
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S 52.7633 42.7369 40.6158
|
| 94 |
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S 52.7333 42.6955 40.5304
|
| 95 |
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S 52.6690 42.5715 40.4189
|
| 96 |
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S 52.6311 42.4301 40.3255
|
| 97 |
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| 144 |
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| 154 |
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| 172 |
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1hiv_ligand_b355_782_dock/MCpath46.xyz
ADDED
|
@@ -0,0 +1,87 @@
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| 87 |
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1hiv_ligand_b355_782_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,184 @@
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| 1 |
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182
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182
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| 39 |
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| 40 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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1hiv_ligand_b355_782_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,139 @@
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| 1 |
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137
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|
| 139 |
+
S 52.5294 45.2210 40.6233
|
1hiv_ligand_b355_782_dock/MCpath49.xyz
ADDED
|
@@ -0,0 +1,155 @@
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| 1 |
+
153
|
| 2 |
+
153
|
| 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 52.4028 42.5525 40.5676
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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 52.3901 42.3037 40.3650
|
| 28 |
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S 52.2611 42.3286 40.3368
|
| 29 |
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S 52.2678 42.3038 40.3432
|
| 30 |
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S 52.2759 42.2999 40.3709
|
| 31 |
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S 52.3281 42.3342 40.3139
|
| 32 |
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S 52.3973 42.3699 40.2892
|
| 33 |
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S 52.4932 42.4244 40.3262
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 52.6406 42.7092 40.5233
|
| 38 |
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S 52.6454 42.7685 40.5613
|
| 39 |
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S 52.7274 42.7727 40.6499
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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S 52.5679 42.2423 40.6842
|
| 45 |
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S 52.6468 42.2520 40.5530
|
| 46 |
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S 52.6203 42.2496 40.3990
|
| 47 |
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S 52.5872 42.2313 40.3448
|
| 48 |
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S 52.5267 42.2669 40.3265
|
| 49 |
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S 52.4865 42.3014 40.3395
|
| 50 |
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S 52.4565 42.3205 40.3398
|
| 51 |
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S 52.4620 42.3237 40.3799
|
| 52 |
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S 52.4421 42.3731 40.4648
|
| 53 |
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S 52.3784 42.4820 40.5715
|
| 54 |
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S 52.3184 42.5849 40.6102
|
| 55 |
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S 52.3535 42.6537 40.6328
|
| 56 |
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S 52.3902 42.7607 40.6392
|
| 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 53.5916 42.6040 40.4583
|
| 67 |
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S 53.9330 42.5849 40.4837
|
| 68 |
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S 54.1042 42.3991 40.4422
|
| 69 |
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|
| 70 |
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S 54.1605 42.0588 40.4570
|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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S 53.9810 42.2661 40.5874
|
| 75 |
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S 53.9925 42.2947 40.5540
|
| 76 |
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S 53.9118 42.2707 40.5509
|
| 77 |
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S 53.8798 42.2368 40.5606
|
| 78 |
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S 53.9733 42.2588 40.5725
|
| 79 |
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S 54.0282 42.2778 40.6048
|
| 80 |
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S 54.0764 42.2920 40.5828
|
| 81 |
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S 54.1344 42.3126 40.5823
|
| 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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S 54.7743 42.3213 40.8077
|
| 121 |
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S 54.7700 42.4304 40.8730
|
| 122 |
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S 54.7856 42.4982 40.8989
|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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S 54.5577 42.5275 40.5862
|
| 127 |
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S 54.5616 42.5756 40.6014
|
| 128 |
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|
| 129 |
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S 54.6451 42.6310 40.7594
|
| 130 |
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S 54.6989 42.5799 40.8157
|
| 131 |
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S 54.6717 42.5121 40.8363
|
| 132 |
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S 54.5763 42.5301 40.7919
|
| 133 |
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S 54.5325 42.5333 40.7676
|
| 134 |
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|
| 135 |
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S 54.5549 42.6229 40.6981
|
| 136 |
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S 54.6314 42.6238 40.6392
|
| 137 |
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S 54.6131 42.6181 40.6362
|
| 138 |
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S 54.5795 42.6581 40.5613
|
| 139 |
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S 54.5016 42.7326 40.5771
|
| 140 |
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S 54.4138 42.7647 40.6249
|
| 141 |
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S 54.3519 42.7935 40.6256
|
| 142 |
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S 54.3023 42.8551 40.6545
|
| 143 |
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S 54.2966 42.8550 40.7005
|
| 144 |
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|
| 145 |
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S 54.3527 42.8691 40.4931
|
| 146 |
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S 54.3643 42.8759 40.4092
|
| 147 |
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S 54.3732 42.8655 40.3765
|
| 148 |
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|
| 149 |
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S 54.5153 42.8845 40.2404
|
| 150 |
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|
| 151 |
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|
| 152 |
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|
| 153 |
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|
| 154 |
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|
| 155 |
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S 53.9270 45.0129 40.7507
|
1hiv_ligand_b355_782_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,668 @@
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| 1 |
+
666
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| 2 |
+
666
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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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S 52.5077 42.3417 40.6917
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| 10 |
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S 52.4054 42.3777 40.7725
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S 52.2991 42.4401 40.8510
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| 12 |
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S 52.2735 42.5079 40.9459
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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S 52.5583 42.4954 40.7018
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| 21 |
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| 22 |
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| 23 |
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S 52.6580 42.4231 40.6692
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| 24 |
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S 52.6719 42.4020 40.6327
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| 25 |
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| 26 |
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S 52.5167 42.3597 40.5530
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| 27 |
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S 52.4750 42.2927 40.6634
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| 28 |
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S 52.4443 42.3027 40.7408
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| 29 |
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S 52.4104 42.3614 40.7284
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| 30 |
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| 31 |
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| 32 |
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S 52.4491 42.3370 40.5831
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| 33 |
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| 34 |
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S 52.5926 42.4034 40.6352
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| 35 |
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| 36 |
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| 37 |
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S 52.6995 42.5292 40.5477
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| 38 |
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S 52.5719 42.6151 40.5218
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| 39 |
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S 52.4548 42.6467 40.4987
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| 40 |
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S 52.4622 42.6739 40.5195
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| 41 |
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S 52.4158 42.6492 40.5224
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| 42 |
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| 43 |
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S 52.3701 42.5187 40.5431
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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S 52.6083 42.4604 40.2438
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| 48 |
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S 52.6319 42.3921 40.2418
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| 49 |
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S 52.6743 42.3024 40.2545
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| 50 |
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S 52.7341 42.2142 40.4019
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| 51 |
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S 52.7292 42.1899 40.4944
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| 52 |
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S 52.6862 42.1700 40.5471
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| 53 |
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S 52.5707 42.1987 40.6669
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| 54 |
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S 52.5765 42.2795 40.6946
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| 55 |
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S 52.5730 42.3668 40.6685
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| 56 |
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S 52.5643 42.4202 40.5834
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| 57 |
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S 52.6936 42.4900 40.5017
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| 58 |
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| 59 |
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S 52.7625 42.5965 40.5194
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| 60 |
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S 52.8127 42.5764 40.5394
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| 61 |
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S 52.7637 42.5507 40.5273
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| 62 |
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S 52.6754 42.5359 40.5607
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| 63 |
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S 52.5664 42.5302 40.5940
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| 64 |
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S 52.4698 42.5178 40.5140
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| 65 |
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S 52.3842 42.6042 40.5269
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| 66 |
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S 52.2950 42.5868 40.6162
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| 67 |
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S 52.2486 42.6059 40.6503
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| 68 |
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S 52.2918 42.6194 40.6348
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| 69 |
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S 52.3753 42.6772 40.5820
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| 70 |
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S 52.4518 42.7530 40.5191
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| 71 |
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S 52.4556 42.7318 40.4643
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| 72 |
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S 52.3932 42.7341 40.4045
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| 73 |
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S 52.3757 42.6674 40.3973
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| 74 |
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S 52.3619 42.5323 40.3802
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| 75 |
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S 52.3698 42.3913 40.3750
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| 76 |
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S 52.3447 42.3484 40.3709
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| 77 |
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S 52.3624 42.3855 40.3562
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| 78 |
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S 52.4638 42.4142 40.4174
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| 79 |
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S 52.5391 42.4792 40.4613
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| 80 |
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S 52.5706 42.5530 40.5301
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| 81 |
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S 52.5985 42.6100 40.5913
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| 82 |
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S 52.6578 42.7195 40.6786
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| 83 |
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S 52.6393 42.8172 40.7423
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| 84 |
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S 52.6141 42.8206 40.8187
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| 85 |
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S 52.6017 42.8351 40.9233
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| 86 |
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S 52.4622 42.8529 40.9577
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| 87 |
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S 52.3304 42.8293 40.8864
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| 88 |
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S 52.2815 42.8448 40.7746
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| 89 |
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S 52.2879 42.8360 40.7025
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| 90 |
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S 52.3614 42.8172 40.6405
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| 91 |
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S 52.4184 42.8218 40.6211
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| 92 |
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S 52.4713 42.7996 40.6489
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| 93 |
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S 52.5323 42.7480 40.7039
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| 94 |
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S 52.5355 42.6145 40.7236
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| 95 |
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S 52.5084 42.5985 40.7406
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| 96 |
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S 52.4777 42.6135 40.7353
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| 97 |
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S 52.4560 42.5852 40.7480
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| 98 |
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S 52.4439 42.5036 40.7262
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| 99 |
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S 52.4581 42.4456 40.7518
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| 100 |
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S 52.4649 42.4701 40.7065
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| 101 |
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S 52.4127 42.4807 40.6157
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| 102 |
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S 52.3809 42.4452 40.5174
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| 103 |
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S 52.3433 42.3270 40.4307
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| 104 |
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S 52.3707 42.2475 40.3703
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| 105 |
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S 52.3744 42.2818 40.3344
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| 106 |
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S 52.3343 42.3213 40.3342
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| 107 |
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S 52.3282 42.3213 40.3378
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| 108 |
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S 52.3536 42.3425 40.3330
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| 109 |
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S 52.3491 42.3988 40.4300
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| 110 |
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S 52.4248 42.4579 40.5773
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| 111 |
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S 52.4623 42.5645 40.6928
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| 112 |
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S 52.4059 42.6810 40.6707
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| 113 |
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S 52.3848 42.7530 40.6801
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| 114 |
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S 52.4360 42.6883 40.7358
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| 115 |
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S 52.4852 42.6253 40.7500
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| 116 |
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S 52.5238 42.6227 40.6648
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| 117 |
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S 52.4995 42.6309 40.4916
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| 118 |
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S 52.5982 42.6118 40.4046
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| 119 |
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S 52.6929 42.5734 40.4340
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| 120 |
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S 52.6911 42.5286 40.4636
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| 121 |
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S 52.6195 42.4442 40.4725
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| 122 |
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S 52.5700 42.3862 40.4767
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| 123 |
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S 52.6233 42.3185 40.4535
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| 124 |
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S 52.6146 42.2897 40.4573
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| 125 |
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S 52.6495 42.3569 40.4510
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| 126 |
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S 52.5851 42.4093 40.3780
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| 127 |
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S 52.5309 42.3752 40.3684
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| 128 |
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S 52.4636 42.3017 40.3857
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| 129 |
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S 52.3524 42.1958 40.4188
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| 130 |
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S 52.2938 42.1406 40.3891
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| 131 |
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S 52.3162 42.1340 40.4384
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| 132 |
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S 52.3245 42.1629 40.4694
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| 133 |
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S 52.3616 42.2459 40.5541
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| 134 |
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S 52.4277 42.2735 40.5823
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| 135 |
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S 52.4839 42.3568 40.6002
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| 136 |
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S 52.5438 42.4200 40.5769
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| 137 |
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S 52.5407 42.4290 40.5431
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| 138 |
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S 52.5807 42.4296 40.4899
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| 139 |
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S 52.6228 42.4742 40.5032
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| 140 |
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S 52.6636 42.4362 40.4885
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| 141 |
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S 52.6838 42.4035 40.3880
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| 142 |
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S 52.7104 42.4149 40.2901
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| 143 |
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S 52.6454 42.4660 40.2878
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| 144 |
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S 52.5899 42.4995 40.2866
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| 145 |
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S 52.5888 42.5045 40.2540
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| 146 |
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S 52.5151 42.5961 40.2330
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| 147 |
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S 52.4729 42.6822 40.3437
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| 148 |
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S 52.4668 42.7271 40.5104
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| 149 |
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S 52.4498 42.7410 40.5715
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| 150 |
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S 52.4191 42.7408 40.5739
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| 151 |
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S 52.4012 42.7435 40.5930
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| 152 |
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S 52.3516 42.7436 40.5862
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| 153 |
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S 52.3506 42.7158 40.5895
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| 154 |
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S 52.3968 42.6240 40.6160
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| 155 |
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S 52.4393 42.5893 40.6052
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| 156 |
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S 52.4295 42.6170 40.5704
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| 157 |
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S 52.4585 42.6116 40.5659
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| 158 |
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S 52.4590 42.5735 40.5425
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| 159 |
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S 52.4511 42.5046 40.4379
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| 160 |
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S 52.4736 42.3968 40.3972
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| 161 |
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S 52.4895 42.2535 40.3761
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| 162 |
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S 52.4615 42.2022 40.3981
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| 163 |
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S 52.4954 42.1704 40.3533
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| 164 |
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S 52.5010 42.1874 40.3360
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| 165 |
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S 52.5270 42.2947 40.3966
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| 166 |
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S 52.5447 42.3913 40.4986
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| 167 |
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S 52.5188 42.5184 40.6244
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| 168 |
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S 52.5379 42.5376 40.6300
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| 169 |
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S 52.5159 42.5255 40.6823
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| 170 |
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S 52.4752 42.5724 40.7429
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| 171 |
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S 52.4101 42.6375 40.7744
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| 172 |
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S 52.3838 42.6394 40.7369
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| 173 |
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S 52.3419 42.6729 40.7256
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| 174 |
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S 52.2669 42.7133 40.7135
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| 175 |
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S 52.2577 42.6818 40.6777
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S 52.3216 42.6519 40.6926
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| 180 |
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| 185 |
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S 52.6060 42.4254 40.7262
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| 186 |
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|
1hiv_ligand_b355_782_dock/MCpath50.xyz
ADDED
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| 1 |
+
617
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| 2 |
+
617
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| 3 |
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S 52.4051 42.4971 40.6362
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| 4 |
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S 52.3853 42.4590 40.6545
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| 28 |
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| 32 |
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| 33 |
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| 39 |
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| 48 |
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| 50 |
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S 52.4992 42.4151 40.4765
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S 52.3204 42.5568 40.7151
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S 52.3735 42.5686 40.7645
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S 52.3919 42.4361 40.5655
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S 52.3440 42.4216 40.4079
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S 52.4168 42.4767 40.3704
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S 52.5323 42.5365 40.3950
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S 52.6216 42.5571 40.6591
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S 52.6995 42.5581 40.7660
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S 52.7243 42.6379 40.7685
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S 52.4430 42.6362 40.6911
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S 52.3233 42.3858 40.7584
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S 52.4062 42.5858 40.3780
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S 52.4967 42.6175 40.3773
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| 96 |
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S 52.5300 42.6480 40.4272
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S 52.4917 42.6128 40.4375
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S 52.4067 42.6205 40.4658
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| 99 |
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S 52.3952 42.6164 40.5420
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S 52.4812 42.6413 40.6257
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| 101 |
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S 52.4910 42.6670 40.6513
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S 52.4334 42.6956 40.6515
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S 52.3831 42.8157 40.6202
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S 52.3859 42.8635 40.6118
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S 52.3745 42.8774 40.6117
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S 52.3833 42.8896 40.6267
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S 52.4004 42.7806 40.6712
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S 52.3659 42.6665 40.6269
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S 52.3926 42.5192 40.6701
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| 110 |
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S 52.4223 42.3072 40.6516
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| 111 |
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S 52.4368 42.0145 40.5895
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| 112 |
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S 52.4063 41.6968 40.5150
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| 113 |
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S 52.3232 41.0848 40.4813
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| 114 |
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S 52.2654 40.3326 40.4828
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| 115 |
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S 52.2978 39.7552 40.5564
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| 116 |
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S 52.3732 39.5689 40.6781
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| 117 |
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S 52.4010 39.5529 40.7575
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| 118 |
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S 52.5028 39.5989 40.7583
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| 119 |
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S 52.5705 39.7143 40.7216
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S 52.6108 39.9985 40.5894
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S 52.6291 40.1592 40.5421
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S 52.6013 40.0590 40.4746
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| 123 |
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S 52.6114 39.9290 40.4125
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| 124 |
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| 125 |
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S 52.6543 39.8986 40.2839
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| 126 |
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S 52.6912 39.9355 40.2387
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| 128 |
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S 52.6586 39.9321 40.3255
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S 52.3561 39.7687 40.4477
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| 211 |
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S 52.6129 37.6596 41.9173
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| 212 |
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S 52.7638 37.7991 41.9103
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| 213 |
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S 52.8762 37.9605 41.9896
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| 214 |
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S 52.9503 38.0901 42.0996
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| 215 |
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S 53.0526 38.2159 42.2827
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| 216 |
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S 53.1117 38.3083 42.3662
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| 217 |
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S 53.1514 38.4256 42.3457
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| 218 |
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S 53.1796 38.5237 42.3590
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| 219 |
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S 53.2098 38.6533 42.3618
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| 220 |
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S 53.2206 38.7712 42.3862
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| 221 |
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S 53.2318 38.7909 42.4018
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| 222 |
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S 53.2234 38.7409 42.4396
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| 223 |
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S 53.1528 38.7315 42.4392
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| 224 |
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S 53.0922 38.7264 42.3671
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| 225 |
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S 53.0660 38.7939 42.3138
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| 226 |
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S 53.0083 38.8812 42.2451
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| 227 |
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S 52.9948 38.9142 42.2197
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| 228 |
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S 53.0482 38.8779 42.3085
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| 229 |
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S 53.2060 38.7924 42.3436
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| 230 |
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S 53.4215 38.6959 42.3234
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| 231 |
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S 53.6464 38.6684 42.2429
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| 232 |
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S 53.6982 38.7610 42.2403
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| 233 |
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S 53.6546 38.8324 42.1751
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| 234 |
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S 53.5132 38.8403 42.1047
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| 235 |
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S 53.3556 38.8584 42.1160
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| 236 |
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S 53.2936 38.8272 42.0819
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| 237 |
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S 53.1718 38.7886 42.0605
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| 238 |
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S 53.0869 38.7644 42.0989
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| 239 |
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S 53.0429 38.7592 42.1776
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| 240 |
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S 53.0271 38.6868 42.3140
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| 241 |
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S 53.0673 38.6024 42.4324
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| 242 |
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S 53.1882 38.5792 42.5937
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| 243 |
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S 53.3839 38.6413 42.6812
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| 244 |
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S 53.5052 38.7458 42.8064
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| 245 |
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S 53.5662 38.8828 42.8833
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S 55.7164 42.8922 43.4040
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S 55.9797 43.1407 43.8702
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| 588 |
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S 55.9117 43.4152 43.8200
|
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|
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|
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S 55.3840 44.3550 43.5450
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|
| 600 |
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| 601 |
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| 602 |
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| 603 |
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S 54.7293 45.0825 42.8502
|
| 605 |
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S 54.6084 44.8963 42.7859
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| 607 |
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| 608 |
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| 609 |
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| 610 |
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| 611 |
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| 613 |
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| 614 |
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| 615 |
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| 616 |
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|
| 619 |
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S 54.2587 45.8692 42.5598
|
1hiv_ligand_b355_782_dock/MCpath6.xyz
ADDED
|
@@ -0,0 +1,85 @@
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|
|
|
|
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|
| 1 |
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83
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| 2 |
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83
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| 9 |
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| 13 |
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| 14 |
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| 18 |
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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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|
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| 43 |
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| 44 |
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| 47 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 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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|
1hiv_ligand_b355_782_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,79 @@
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| 1 |
+
77
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| 2 |
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77
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| 3 |
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| 4 |
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| 9 |
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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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S 52.4422 42.5154 40.5325
|
| 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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|
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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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S 52.7701 44.9601 40.6167
|
1hiv_ligand_b355_782_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,113 @@
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|
| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
+
S 52.4750 42.4385 40.4943
|
| 4 |
+
S 52.4523 42.4176 40.4702
|
| 5 |
+
S 52.4260 42.3786 40.5083
|
| 6 |
+
S 52.3676 42.3015 40.5507
|
| 7 |
+
S 52.3345 42.2385 40.5477
|
| 8 |
+
S 52.3394 42.1800 40.5379
|
| 9 |
+
S 52.3147 42.2093 40.4702
|
| 10 |
+
S 52.3226 42.3017 40.4512
|
| 11 |
+
S 52.3165 42.2919 40.5013
|
| 12 |
+
S 52.3524 42.3038 40.5375
|
| 13 |
+
S 52.3689 42.3678 40.5552
|
| 14 |
+
S 52.3652 42.4724 40.5742
|
| 15 |
+
S 52.3948 42.5234 40.5628
|
| 16 |
+
S 52.4554 42.4882 40.5866
|
| 17 |
+
S 52.5710 42.3976 40.5909
|
| 18 |
+
S 52.6753 42.3341 40.5055
|
| 19 |
+
S 52.6537 42.3204 40.4426
|
| 20 |
+
S 52.5538 42.3203 40.4411
|
| 21 |
+
S 52.4569 42.2585 40.4691
|
| 22 |
+
S 52.3833 42.1655 40.4091
|
| 23 |
+
S 52.2642 42.1965 40.3562
|
| 24 |
+
S 52.2355 42.3179 40.3734
|
| 25 |
+
S 52.3510 42.3836 40.4533
|
| 26 |
+
S 52.5070 42.3984 40.5347
|
| 27 |
+
S 52.6443 42.4119 40.5496
|
| 28 |
+
S 52.7207 42.3833 40.4744
|
| 29 |
+
S 52.6947 42.3598 40.4606
|
| 30 |
+
S 52.5609 42.3704 40.4406
|
| 31 |
+
S 52.4549 42.3762 40.4348
|
| 32 |
+
S 52.2803 42.4613 40.4793
|
| 33 |
+
S 52.1624 42.5589 40.5828
|
| 34 |
+
S 52.1363 42.6107 40.6710
|
| 35 |
+
S 52.1867 42.6839 40.6931
|
| 36 |
+
S 52.2717 42.7266 40.6637
|
| 37 |
+
S 52.3823 42.7357 40.6668
|
| 38 |
+
S 52.4989 42.7062 40.7109
|
| 39 |
+
S 52.5598 42.6744 40.6754
|
| 40 |
+
S 52.6146 42.6525 40.6476
|
| 41 |
+
S 52.5405 42.6540 40.6012
|
| 42 |
+
S 52.5084 42.6385 40.5730
|
| 43 |
+
S 52.4971 42.6154 40.5693
|
| 44 |
+
S 52.4639 42.6272 40.5515
|
| 45 |
+
S 52.4606 42.6041 40.5232
|
| 46 |
+
S 52.4190 42.5804 40.4212
|
| 47 |
+
S 52.3781 42.5655 40.4046
|
| 48 |
+
S 52.3746 42.4772 40.3888
|
| 49 |
+
S 52.3757 42.4559 40.3977
|
| 50 |
+
S 52.3745 42.5271 40.4571
|
| 51 |
+
S 52.3765 42.5641 40.5833
|
| 52 |
+
S 52.3773 42.5561 40.7023
|
| 53 |
+
S 52.3538 42.5546 40.7618
|
| 54 |
+
S 52.2868 42.6032 40.8050
|
| 55 |
+
S 52.2330 42.6391 40.8888
|
| 56 |
+
S 52.3171 42.5974 40.9178
|
| 57 |
+
S 52.4151 42.5457 40.9156
|
| 58 |
+
S 52.5020 42.4785 40.8956
|
| 59 |
+
S 52.6094 42.4097 40.7495
|
| 60 |
+
S 52.6850 42.4046 40.5642
|
| 61 |
+
S 52.7564 42.4390 40.4851
|
| 62 |
+
S 52.7318 42.5103 40.4335
|
| 63 |
+
S 52.6966 42.5882 40.4582
|
| 64 |
+
S 52.5864 42.6497 40.4229
|
| 65 |
+
S 52.4666 42.6534 40.4368
|
| 66 |
+
S 52.3571 42.6620 40.4626
|
| 67 |
+
S 52.3200 42.6589 40.3817
|
| 68 |
+
S 52.3349 42.6116 40.2425
|
| 69 |
+
S 52.3450 42.5964 40.1681
|
| 70 |
+
S 52.4460 42.5852 40.0824
|
| 71 |
+
S 52.6302 42.5855 39.9364
|
| 72 |
+
S 52.7306 42.5606 39.5977
|
| 73 |
+
S 52.7872 42.5373 39.3267
|
| 74 |
+
S 52.8756 42.4637 39.0033
|
| 75 |
+
S 52.8306 42.3475 38.8838
|
| 76 |
+
S 52.6461 42.2774 38.8439
|
| 77 |
+
S 52.4500 42.2839 38.9209
|
| 78 |
+
S 52.2636 42.3157 38.9600
|
| 79 |
+
S 52.1137 42.3377 39.0508
|
| 80 |
+
S 52.0371 42.3535 39.0989
|
| 81 |
+
S 52.0486 42.3472 39.0734
|
| 82 |
+
S 52.0651 42.4061 39.0753
|
| 83 |
+
S 52.0657 42.4569 39.0975
|
| 84 |
+
S 52.1466 42.4138 39.0214
|
| 85 |
+
S 52.2477 42.3424 38.9374
|
| 86 |
+
S 52.2580 42.2598 38.8259
|
| 87 |
+
S 52.3428 42.1857 38.7637
|
| 88 |
+
S 52.5189 42.1418 38.8074
|
| 89 |
+
S 52.6178 42.1508 38.8893
|
| 90 |
+
S 52.5819 42.2904 38.9045
|
| 91 |
+
S 52.5309 42.3693 38.8782
|
| 92 |
+
S 52.5543 42.4452 38.8574
|
| 93 |
+
S 52.5915 42.4911 38.8760
|
| 94 |
+
S 52.5921 42.6062 38.8396
|
| 95 |
+
S 52.5574 42.7301 38.6677
|
| 96 |
+
S 52.5086 42.8218 38.5690
|
| 97 |
+
S 52.5400 42.8280 38.6015
|
| 98 |
+
S 52.5482 42.8203 38.5542
|
| 99 |
+
S 52.4614 42.8488 38.4376
|
| 100 |
+
S 52.3811 42.8217 38.2989
|
| 101 |
+
S 52.3317 42.7325 38.2162
|
| 102 |
+
S 52.3116 42.6559 38.1403
|
| 103 |
+
S 52.3294 42.6859 38.0749
|
| 104 |
+
S 52.3410 42.7792 38.1693
|
| 105 |
+
S 52.3375 42.9766 38.1791
|
| 106 |
+
S 52.3408 43.2684 38.2018
|
| 107 |
+
S 52.4014 43.7025 38.2853
|
| 108 |
+
S 52.4461 44.2089 38.3701
|
| 109 |
+
S 52.5584 44.5736 38.5945
|
| 110 |
+
S 52.6895 44.8248 38.7958
|
| 111 |
+
S 52.7327 45.0534 38.9566
|
| 112 |
+
S 52.7911 45.1428 39.0606
|
| 113 |
+
S 52.8298 45.0769 39.1374
|