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- .gitattributes +50 -0
- 5j86_ligand_27_523_dock/MCpath1.xyz +207 -0
- 5j86_ligand_27_523_dock/MCpath10.xyz +121 -0
- 5j86_ligand_27_523_dock/MCpath11.xyz +1404 -0
- 5j86_ligand_27_523_dock/MCpath12.xyz +78 -0
- 5j86_ligand_27_523_dock/MCpath13.xyz +173 -0
- 5j86_ligand_27_523_dock/MCpath14.xyz +104 -0
- 5j86_ligand_27_523_dock/MCpath15.xyz +882 -0
- 5j86_ligand_27_523_dock/MCpath16.xyz +159 -0
- 5j86_ligand_27_523_dock/MCpath17.xyz +160 -0
- 5j86_ligand_27_523_dock/MCpath18.xyz +111 -0
- 5j86_ligand_27_523_dock/MCpath19.xyz +236 -0
- 5j86_ligand_27_523_dock/MCpath2.xyz +100 -0
- 5j86_ligand_27_523_dock/MCpath20.xyz +135 -0
- 5j86_ligand_27_523_dock/MCpath21.xyz +85 -0
- 5j86_ligand_27_523_dock/MCpath22.xyz +121 -0
- 5j86_ligand_27_523_dock/MCpath23.xyz +84 -0
- 5j86_ligand_27_523_dock/MCpath24.xyz +209 -0
- 5j86_ligand_27_523_dock/MCpath25.xyz +189 -0
- 5j86_ligand_27_523_dock/MCpath26.xyz +764 -0
- 5j86_ligand_27_523_dock/MCpath27.xyz +175 -0
- 5j86_ligand_27_523_dock/MCpath28.xyz +196 -0
- 5j86_ligand_27_523_dock/MCpath29.xyz +125 -0
- 5j86_ligand_27_523_dock/MCpath3.xyz +171 -0
- 5j86_ligand_27_523_dock/MCpath30.xyz +211 -0
- 5j86_ligand_27_523_dock/MCpath31.xyz +149 -0
- 5j86_ligand_27_523_dock/MCpath32.xyz +441 -0
- 5j86_ligand_27_523_dock/MCpath33.xyz +275 -0
- 5j86_ligand_27_523_dock/MCpath34.xyz +159 -0
- 5j86_ligand_27_523_dock/MCpath35.xyz +143 -0
- 5j86_ligand_27_523_dock/MCpath36.xyz +236 -0
- 5j86_ligand_27_523_dock/MCpath37.xyz +723 -0
- 5j86_ligand_27_523_dock/MCpath38.xyz +296 -0
- 5j86_ligand_27_523_dock/MCpath39.xyz +94 -0
- 5j86_ligand_27_523_dock/MCpath4.xyz +186 -0
- 5j86_ligand_27_523_dock/MCpath40.xyz +268 -0
- 5j86_ligand_27_523_dock/MCpath41.xyz +238 -0
- 5j86_ligand_27_523_dock/MCpath42.xyz +95 -0
- 5j86_ligand_27_523_dock/MCpath43.xyz +81 -0
- 5j86_ligand_27_523_dock/MCpath44.xyz +92 -0
- 5j86_ligand_27_523_dock/MCpath45.xyz +314 -0
- 5j86_ligand_27_523_dock/MCpath46.xyz +338 -0
- 5j86_ligand_27_523_dock/MCpath47.xyz +356 -0
- 5j86_ligand_27_523_dock/MCpath48.xyz +1918 -0
- 5j86_ligand_27_523_dock/MCpath49.xyz +265 -0
- 5j86_ligand_27_523_dock/MCpath5.xyz +107 -0
- 5j86_ligand_27_523_dock/MCpath50.xyz +124 -0
- 5j86_ligand_27_523_dock/MCpath6.xyz +571 -0
- 5j86_ligand_27_523_dock/MCpath7.xyz +105 -0
- 5j86_ligand_27_523_dock/MCpath8.xyz +166 -0
.gitattributes
CHANGED
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5j86_ligand_25_521_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_27_523_dock/MCpath1.xyz
ADDED
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5j86_ligand_27_523_dock/MCpath10.xyz
ADDED
|
@@ -0,0 +1,121 @@
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| 1 |
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5j86_ligand_27_523_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,1404 @@
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| 1 |
+
1402
|
| 2 |
+
1402
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| 3 |
+
S 48.1545 38.9492 49.8588
|
| 4 |
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S 48.1614 38.9248 49.8421
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| 5 |
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S 48.2270 38.8551 49.8546
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| 6 |
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S 48.3092 38.7525 49.8270
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| 7 |
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S 48.2998 38.6811 49.8890
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| 8 |
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S 48.2753 38.7014 49.9267
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| 9 |
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S 48.2339 38.7821 49.9206
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| 10 |
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S 48.2633 38.7870 49.9336
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| 11 |
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S 48.3438 38.8171 49.8757
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| 12 |
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S 48.4062 38.8404 49.7576
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| 13 |
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S 48.3388 38.8479 49.7213
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| 14 |
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S 48.2507 38.7942 49.7058
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| 15 |
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S 48.1890 38.7210 49.6167
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| 16 |
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S 48.1713 38.6890 49.5213
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| 17 |
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S 48.1770 38.6975 49.5090
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| 18 |
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S 48.1624 38.7504 49.5090
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| 19 |
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S 48.1965 38.7992 49.4385
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| 20 |
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S 48.2555 38.8056 49.4245
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| 21 |
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S 48.2222 38.7247 49.5146
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| 22 |
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S 48.2770 38.7100 49.6130
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| 23 |
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S 48.3572 38.7139 49.7381
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| 24 |
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S 48.4771 38.6452 49.7996
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| 25 |
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S 48.5873 38.5986 49.7149
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| 26 |
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S 48.6068 38.5941 49.6142
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| 27 |
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S 48.5941 38.6071 49.5905
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| 28 |
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S 48.5908 38.5997 49.6485
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| 29 |
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S 48.5370 38.5468 49.6708
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| 30 |
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S 48.4147 38.4933 49.6084
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| 31 |
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S 48.4055 38.4053 49.4363
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| 32 |
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S 48.4738 38.2565 49.3345
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| 33 |
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S 48.5601 38.2226 49.3375
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| 34 |
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S 48.6047 38.2557 49.3808
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| 35 |
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S 48.6621 38.3214 49.3651
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| 36 |
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S 48.6791 38.3693 49.4194
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| 37 |
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S 48.5631 38.4345 49.4251
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| 38 |
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S 48.4451 38.5302 49.4017
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| 39 |
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S 48.4000 38.5861 49.3781
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| 40 |
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S 48.5015 38.6208 49.3829
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| 41 |
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S 48.5130 38.6740 49.3130
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| 42 |
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S 48.4223 38.6265 49.2590
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| 43 |
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S 48.4212 38.5663 49.2679
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| 44 |
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S 48.4674 38.5302 49.4187
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| 45 |
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S 48.4726 38.5624 49.6099
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| 46 |
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S 48.4916 38.5012 49.6823
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| 47 |
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S 48.5089 38.3471 49.6491
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| 48 |
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S 48.4842 38.2751 49.5695
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| 49 |
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S 48.4571 38.3564 49.5469
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| 50 |
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S 48.4742 38.4877 49.5611
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| 51 |
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S 48.5212 38.6041 49.5385
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| 52 |
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S 48.4832 38.6307 49.5389
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| 53 |
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S 48.3751 38.7558 49.4853
|
| 54 |
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S 48.3059 38.8019 49.3707
|
| 55 |
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S 48.3520 38.7610 49.3025
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| 56 |
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S 48.4390 38.7484 49.3405
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| 57 |
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S 48.4815 38.6834 49.4278
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| 58 |
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S 48.5589 38.5403 49.4874
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| 59 |
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S 48.6280 38.4372 49.5820
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| 60 |
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S 48.6237 38.3319 49.6461
|
| 61 |
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S 48.5514 38.2280 49.6319
|
| 62 |
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S 48.4495 38.2016 49.5559
|
| 63 |
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S 48.3503 38.2934 49.4101
|
| 64 |
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S 48.3740 38.2973 49.3313
|
| 65 |
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S 48.4070 38.2228 49.2811
|
| 66 |
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S 48.5237 38.1660 49.2043
|
| 67 |
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S 48.6191 38.1195 49.2087
|
| 68 |
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S 48.6524 38.1837 49.1522
|
| 69 |
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S 48.6397 38.3067 49.1558
|
| 70 |
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S 48.6071 38.4080 49.2541
|
| 71 |
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S 48.5237 38.4416 49.3775
|
| 72 |
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S 48.3827 38.5033 49.4161
|
| 73 |
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S 48.2955 38.5140 49.4208
|
| 74 |
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S 48.3796 38.4704 49.4677
|
| 75 |
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S 48.4279 38.3765 49.5588
|
| 76 |
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S 48.4514 38.2995 49.5562
|
| 77 |
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S 48.5071 38.3769 49.5455
|
| 78 |
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S 48.4751 38.4554 49.5937
|
| 79 |
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S 48.4185 38.4767 49.6223
|
| 80 |
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S 48.4345 38.4613 49.5283
|
| 81 |
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S 48.4456 38.3867 49.5241
|
| 82 |
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S 48.4909 38.2719 49.6033
|
| 83 |
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S 48.5813 38.2159 49.7252
|
| 84 |
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S 48.5834 38.3079 49.8084
|
| 85 |
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S 48.6239 38.4804 49.8409
|
| 86 |
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S 48.4766 38.5231 49.8271
|
| 87 |
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S 48.2592 38.5630 49.7863
|
| 88 |
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S 48.1024 38.4997 49.7577
|
| 89 |
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S 48.1487 38.4516 49.7755
|
| 90 |
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S 48.3470 38.4496 49.7332
|
| 91 |
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S 48.4427 38.5703 49.7113
|
| 92 |
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S 48.5239 38.6369 49.6374
|
| 93 |
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S 48.6768 38.6232 49.5912
|
| 94 |
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S 48.6910 38.5517 49.5535
|
| 95 |
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S 48.7082 38.4955 49.3784
|
| 96 |
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S 48.7371 38.3837 49.2311
|
| 97 |
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S 48.7571 38.3727 49.2298
|
| 98 |
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S 48.7423 38.4880 49.2748
|
| 99 |
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S 48.7034 38.5609 49.4115
|
| 100 |
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S 48.6060 38.5592 49.4913
|
| 101 |
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S 48.5591 38.6139 49.4599
|
| 102 |
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S 48.4145 38.6211 49.4995
|
| 103 |
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S 48.2590 38.5544 49.5685
|
| 104 |
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S 48.1704 38.4636 49.6213
|
| 105 |
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S 48.1980 38.3652 49.6311
|
| 106 |
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S 48.2296 38.3113 49.6230
|
| 107 |
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S 48.2503 38.2633 49.5049
|
| 108 |
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S 48.3372 38.2547 49.3863
|
| 109 |
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S 48.5165 38.1835 49.2676
|
| 110 |
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S 48.5305 38.2557 49.2840
|
| 111 |
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S 48.4463 38.3190 49.3324
|
| 112 |
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S 48.3579 38.3570 49.2532
|
| 113 |
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S 48.2778 38.4486 49.1683
|
| 114 |
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S 48.3255 38.4771 49.2000
|
| 115 |
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S 48.4351 38.4520 49.2785
|
| 116 |
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S 48.4903 38.4974 49.2437
|
| 117 |
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S 48.5470 38.5428 49.1669
|
| 118 |
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S 48.5822 38.5682 49.2822
|
| 119 |
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S 48.5822 38.5611 49.3530
|
| 120 |
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S 48.6304 38.5373 49.3970
|
| 121 |
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S 48.7014 38.5662 49.3374
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| 122 |
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S 48.6982 38.5418 49.3544
|
| 123 |
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S 48.7281 38.5732 49.4373
|
| 124 |
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S 48.7651 38.5826 49.4709
|
| 125 |
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S 48.8064 38.4944 49.4241
|
| 126 |
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S 48.7474 38.4608 49.4199
|
| 127 |
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S 48.6258 38.4765 49.4673
|
| 128 |
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S 48.5087 38.4641 49.4495
|
| 129 |
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S 48.3567 38.4520 49.4058
|
| 130 |
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S 48.2512 38.5300 49.3374
|
| 131 |
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S 48.2064 38.6042 49.3070
|
| 132 |
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S 48.2957 38.6096 49.2196
|
| 133 |
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S 48.4002 38.6064 49.2443
|
| 134 |
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S 48.5365 38.6376 49.3420
|
| 135 |
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S 48.6978 38.6370 49.4243
|
| 136 |
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S 48.7761 38.5804 49.4082
|
| 137 |
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S 48.7098 38.5376 49.2740
|
| 138 |
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S 48.5922 38.4636 49.1277
|
| 139 |
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S 48.4948 38.3591 49.0993
|
| 140 |
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S 48.4102 38.2897 49.1921
|
| 141 |
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S 48.3669 38.2896 49.3060
|
| 142 |
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S 48.3284 38.3202 49.3362
|
| 143 |
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S 48.2739 38.3179 49.3628
|
| 144 |
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S 48.2410 38.2970 49.3807
|
| 145 |
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S 48.2445 38.3415 49.5093
|
| 146 |
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S 48.2677 38.4025 49.6026
|
| 147 |
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S 48.2404 38.4702 49.6266
|
| 148 |
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S 48.2598 38.5515 49.6133
|
| 149 |
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S 48.3234 38.5769 49.6500
|
| 150 |
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S 48.4940 38.6203 49.5862
|
| 151 |
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S 48.6515 38.6889 49.4653
|
| 152 |
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S 48.7291 38.7871 49.4064
|
| 153 |
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S 48.7904 38.8716 49.4557
|
| 154 |
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S 48.7945 38.9035 49.4993
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| 155 |
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S 48.7555 38.8668 49.5778
|
| 156 |
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S 48.7319 38.8315 49.5263
|
| 157 |
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S 48.7214 38.7421 49.4657
|
| 158 |
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S 48.6430 38.6322 49.5083
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| 1394 |
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| 1395 |
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| 1396 |
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| 1398 |
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| 1399 |
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| 1400 |
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| 1401 |
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| 1402 |
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| 1403 |
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| 1404 |
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|
5j86_ligand_27_523_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,78 @@
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| 1 |
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76
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| 2 |
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76
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| 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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| 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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| 39 |
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| 77 |
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| 78 |
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5j86_ligand_27_523_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,173 @@
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| 1 |
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171
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171
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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|
| 151 |
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|
| 152 |
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|
| 153 |
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|
| 154 |
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|
| 155 |
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|
| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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|
| 173 |
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|
5j86_ligand_27_523_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,104 @@
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| 1 |
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102
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| 2 |
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102
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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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| 48 |
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| 55 |
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| 56 |
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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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| 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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| 99 |
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| 104 |
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|
5j86_ligand_27_523_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,882 @@
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| 1 |
+
880
|
| 2 |
+
880
|
| 3 |
+
S 48.0674 39.0286 49.6386
|
| 4 |
+
S 48.0320 39.0024 49.6547
|
| 5 |
+
S 47.9626 38.9583 49.6951
|
| 6 |
+
S 47.9152 38.9321 49.7561
|
| 7 |
+
S 47.8369 38.9118 49.7653
|
| 8 |
+
S 47.8376 38.8609 49.7477
|
| 9 |
+
S 47.9003 38.8381 49.7145
|
| 10 |
+
S 47.9467 38.8330 49.6215
|
| 11 |
+
S 47.9956 38.8905 49.4695
|
| 12 |
+
S 48.1295 38.9777 49.3401
|
| 13 |
+
S 48.2934 39.0343 49.2871
|
| 14 |
+
S 48.4153 39.0311 49.1974
|
| 15 |
+
S 48.4857 39.0177 49.2010
|
| 16 |
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S 48.4777 38.9330 49.2527
|
| 17 |
+
S 48.4133 38.8376 49.3504
|
| 18 |
+
S 48.4073 38.7548 49.5049
|
| 19 |
+
S 48.4118 38.6087 49.6518
|
| 20 |
+
S 48.3801 38.4075 49.6932
|
| 21 |
+
S 48.3326 38.3387 49.6911
|
| 22 |
+
S 48.3028 38.3330 49.6394
|
| 23 |
+
S 48.3127 38.2785 49.6453
|
| 24 |
+
S 48.3636 38.2721 49.6467
|
| 25 |
+
S 48.3392 38.3081 49.7089
|
| 26 |
+
S 48.3518 38.3490 49.7802
|
| 27 |
+
S 48.3073 38.3538 49.7042
|
| 28 |
+
S 48.2844 38.3752 49.5780
|
| 29 |
+
S 48.3770 38.4612 49.3892
|
| 30 |
+
S 48.4553 38.5545 49.2416
|
| 31 |
+
S 48.4186 38.5343 49.2042
|
| 32 |
+
S 48.2898 38.4366 49.2088
|
| 33 |
+
S 48.2303 38.4255 49.2534
|
| 34 |
+
S 48.3484 38.3732 49.3885
|
| 35 |
+
S 48.5393 38.2532 49.5102
|
| 36 |
+
S 48.6075 38.2133 49.5503
|
| 37 |
+
S 48.6027 38.2414 49.5494
|
| 38 |
+
S 48.5351 38.2313 49.5629
|
| 39 |
+
S 48.5155 38.1188 49.5804
|
| 40 |
+
S 48.5241 37.9724 49.5968
|
| 41 |
+
S 48.5209 37.7529 49.5769
|
| 42 |
+
S 48.4687 37.4447 49.6077
|
| 43 |
+
S 48.3888 37.0971 49.6149
|
| 44 |
+
S 48.3612 36.9244 49.6308
|
| 45 |
+
S 48.2692 36.7740 49.6491
|
| 46 |
+
S 48.1038 36.6524 49.7270
|
| 47 |
+
S 47.9476 36.7166 49.8043
|
| 48 |
+
S 47.9379 36.8424 49.8131
|
| 49 |
+
S 47.9306 36.9819 49.7242
|
| 50 |
+
S 47.8966 37.1098 49.6021
|
| 51 |
+
S 47.7393 37.2198 49.4943
|
| 52 |
+
S 47.4183 37.2025 49.3949
|
| 53 |
+
S 47.1522 37.2049 49.3901
|
| 54 |
+
S 46.9825 37.2053 49.5085
|
| 55 |
+
S 46.8363 37.2487 49.6359
|
| 56 |
+
S 46.8441 37.3761 49.8158
|
| 57 |
+
S 46.8556 37.5268 49.8981
|
| 58 |
+
S 46.8074 37.7146 50.0221
|
| 59 |
+
S 46.8238 37.8114 50.1080
|
| 60 |
+
S 46.9668 37.9671 50.1834
|
| 61 |
+
S 47.1353 38.0783 50.2366
|
| 62 |
+
S 47.3227 38.1821 50.4068
|
| 63 |
+
S 47.3865 38.3598 50.5981
|
| 64 |
+
S 47.3871 38.5237 50.7652
|
| 65 |
+
S 47.4031 38.6331 50.9489
|
| 66 |
+
S 47.4660 38.6593 51.0003
|
| 67 |
+
S 47.5582 38.5627 50.9808
|
| 68 |
+
S 47.6151 38.4512 51.0085
|
| 69 |
+
S 47.6820 38.4238 51.1337
|
| 70 |
+
S 47.7654 38.3963 51.2507
|
| 71 |
+
S 47.7956 38.3803 51.3917
|
| 72 |
+
S 47.7741 38.3256 51.4633
|
| 73 |
+
S 47.6927 38.2743 51.4353
|
| 74 |
+
S 47.6019 38.2873 51.3325
|
| 75 |
+
S 47.5826 38.2584 51.1738
|
| 76 |
+
S 47.5870 38.2615 51.0557
|
| 77 |
+
S 47.6625 38.3011 50.9697
|
| 78 |
+
S 47.6989 38.4558 51.0347
|
| 79 |
+
S 47.6871 38.4140 50.9477
|
| 80 |
+
S 47.5396 38.4121 50.8066
|
| 81 |
+
S 47.3762 38.4954 50.7045
|
| 82 |
+
S 47.3247 38.4859 50.6035
|
| 83 |
+
S 47.3117 38.5477 50.5609
|
| 84 |
+
S 47.3242 38.6852 50.5135
|
| 85 |
+
S 47.3071 38.8103 50.3921
|
| 86 |
+
S 47.2647 38.9258 50.2706
|
| 87 |
+
S 47.1945 38.9977 50.3182
|
| 88 |
+
S 47.1362 38.8918 50.4135
|
| 89 |
+
S 47.1927 38.6866 50.4030
|
| 90 |
+
S 47.1745 38.6400 50.4063
|
| 91 |
+
S 47.1405 38.5803 50.4628
|
| 92 |
+
S 47.1452 38.4535 50.5448
|
| 93 |
+
S 47.2893 38.4525 50.6863
|
| 94 |
+
S 47.4725 38.4681 50.6916
|
| 95 |
+
S 47.4848 38.4471 50.6363
|
| 96 |
+
S 47.3832 38.4474 50.6246
|
| 97 |
+
S 47.2739 38.5781 50.6842
|
| 98 |
+
S 47.3316 38.7553 50.6599
|
| 99 |
+
S 47.4029 38.8244 50.6329
|
| 100 |
+
S 47.4750 38.8508 50.7203
|
| 101 |
+
S 47.5707 38.8059 50.7971
|
| 102 |
+
S 47.6122 38.6329 50.7540
|
| 103 |
+
S 47.5771 38.6391 50.7634
|
| 104 |
+
S 47.5830 38.6119 50.7261
|
| 105 |
+
S 47.5244 38.6571 50.7063
|
| 106 |
+
S 47.4099 38.6360 50.6702
|
| 107 |
+
S 47.3180 38.5412 50.4654
|
| 108 |
+
S 47.3268 38.5155 50.3803
|
| 109 |
+
S 47.3528 38.5702 50.4561
|
| 110 |
+
S 47.4072 38.5675 50.4994
|
| 111 |
+
S 47.4590 38.6258 50.5445
|
| 112 |
+
S 47.4983 38.5427 50.5313
|
| 113 |
+
S 47.4159 38.4269 50.4723
|
| 114 |
+
S 47.3456 38.4526 50.4740
|
| 115 |
+
S 47.3678 38.5244 50.4388
|
| 116 |
+
S 47.3171 38.5742 50.4654
|
| 117 |
+
S 47.2129 38.5902 50.5416
|
| 118 |
+
S 47.2147 38.6489 50.5106
|
| 119 |
+
S 47.1648 38.6206 50.5361
|
| 120 |
+
S 47.1415 38.6816 50.6252
|
| 121 |
+
S 47.2289 38.6693 50.6275
|
| 122 |
+
S 47.2041 38.7217 50.6341
|
| 123 |
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S 47.2855 38.6658 50.6078
|
| 124 |
+
S 47.4101 38.6652 50.5577
|
| 125 |
+
S 47.5168 38.7329 50.4977
|
| 126 |
+
S 47.5169 38.7574 50.4481
|
| 127 |
+
S 47.5986 38.7322 50.4881
|
| 128 |
+
S 47.5862 38.6593 50.5005
|
| 129 |
+
S 47.5444 38.5116 50.5202
|
| 130 |
+
S 47.5562 38.4680 50.5932
|
| 131 |
+
S 47.5252 38.3798 50.6283
|
| 132 |
+
S 47.4865 38.3957 50.6469
|
| 133 |
+
S 47.4299 38.4501 50.6378
|
| 134 |
+
S 47.4981 38.4584 50.5819
|
| 135 |
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S 47.5741 38.4282 50.5021
|
| 136 |
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S 47.5258 38.4977 50.5398
|
| 137 |
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S 47.4686 38.5208 50.5499
|
| 138 |
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S 47.3912 38.4888 50.5191
|
| 139 |
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S 47.3752 38.3921 50.4885
|
| 140 |
+
S 47.3380 38.3599 50.4432
|
| 141 |
+
S 47.3431 38.3353 50.4476
|
| 142 |
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5j86_ligand_27_523_dock/MCpath16.xyz
ADDED
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| 159 |
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5j86_ligand_27_523_dock/MCpath17.xyz
ADDED
|
@@ -0,0 +1,160 @@
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| 1 |
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158
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5j86_ligand_27_523_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
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109
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| 2 |
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| 3 |
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| 236 |
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5j86_ligand_27_523_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,100 @@
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98
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5j86_ligand_27_523_dock/MCpath20.xyz
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
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133
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133
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| 58 |
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| 135 |
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5j86_ligand_27_523_dock/MCpath21.xyz
ADDED
|
@@ -0,0 +1,85 @@
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5j86_ligand_27_523_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,121 @@
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| 1 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 120 |
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| 121 |
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5j86_ligand_27_523_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,84 @@
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| 1 |
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82
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| 2 |
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82
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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5j86_ligand_27_523_dock/MCpath24.xyz
ADDED
|
@@ -0,0 +1,209 @@
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| 1 |
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207
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| 128 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 163 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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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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| 189 |
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|
5j86_ligand_27_523_dock/MCpath26.xyz
ADDED
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| 1 |
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762
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5j86_ligand_27_523_dock/MCpath27.xyz
ADDED
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| 1 |
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173
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173
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| 168 |
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| 169 |
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| 175 |
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| 178 |
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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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| 187 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 195 |
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| 196 |
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5j86_ligand_27_523_dock/MCpath29.xyz
ADDED
|
@@ -0,0 +1,125 @@
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| 1 |
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123
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5j86_ligand_27_523_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,171 @@
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| 1 |
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169
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| 54 |
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| 55 |
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5j86_ligand_27_523_dock/MCpath30.xyz
ADDED
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5j86_ligand_27_523_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,149 @@
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5j86_ligand_27_523_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,441 @@
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| 1 |
+
439
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| 2 |
+
439
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| 3 |
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| 4 |
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| 21 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 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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| 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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| 53 |
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| 56 |
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| 57 |
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| 60 |
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| 61 |
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| 62 |
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S 48.3084 38.3441 49.5993
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| 63 |
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S 48.2804 38.3988 49.5415
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| 64 |
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S 48.3225 38.3863 49.4142
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| 65 |
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| 66 |
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S 48.2473 38.4493 49.2127
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| 67 |
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S 48.1835 38.4866 49.1934
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| 68 |
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S 48.1604 38.5547 49.1930
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| 69 |
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S 48.1857 38.5735 49.2125
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| 70 |
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S 48.2879 38.4992 49.2470
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| 71 |
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S 48.3448 38.3321 49.2792
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| 72 |
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S 48.4889 38.2765 49.3774
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| 73 |
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S 48.6335 38.2822 49.5188
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| 74 |
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S 48.6429 38.2693 49.6327
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| 75 |
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S 48.6021 38.3032 49.7222
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| 76 |
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S 48.5615 38.3955 49.8513
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| 77 |
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S 48.5178 38.3995 49.9271
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| 78 |
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S 48.4747 38.4653 50.0629
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| 79 |
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S 48.3347 38.4604 50.5703
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| 80 |
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S 48.2261 38.3518 51.2031
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| 81 |
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S 48.2842 38.1729 51.6471
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| 82 |
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S 48.2782 37.9276 51.9270
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| 83 |
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S 48.1611 37.7031 52.0048
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| 84 |
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S 47.9407 37.5734 51.8753
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| 85 |
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S 47.7079 37.5242 51.7024
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| 86 |
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S 47.4743 37.4598 51.5170
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| 87 |
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S 47.2911 37.3759 51.2390
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| 88 |
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S 47.1386 37.3648 51.0068
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| 89 |
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S 47.0345 37.2874 50.8548
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| 90 |
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S 46.9151 37.1731 50.8519
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| 91 |
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S 46.8797 37.1308 50.7797
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| 92 |
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S 46.8447 37.2102 50.7339
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| 93 |
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S 46.8444 37.2823 50.7109
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| 94 |
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S 46.7747 37.3470 50.5139
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| 95 |
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S 46.7727 37.4559 50.3812
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| 96 |
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S 46.7841 37.5762 50.3208
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| 97 |
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S 46.7451 37.7044 50.2822
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| 98 |
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S 46.7088 37.8421 50.2605
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| 99 |
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S 46.6715 38.0278 50.2085
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| 100 |
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S 46.7425 38.0769 50.1772
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| 101 |
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S 46.7436 38.1271 50.2141
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| 102 |
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S 46.7159 38.2835 50.3699
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| 103 |
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S 46.6141 38.3406 50.4565
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| 104 |
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S 46.4016 38.3998 50.4628
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| 105 |
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S 46.2540 38.4635 50.4559
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| 106 |
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S 46.0371 38.5649 50.4812
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| 107 |
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S 45.9297 38.6755 50.4891
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| 108 |
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S 45.9730 38.7270 50.3745
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| 109 |
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S 46.0976 38.7325 50.2470
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| 110 |
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S 46.1658 38.7291 50.3480
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| 111 |
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S 46.1975 38.8129 50.3817
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| 112 |
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S 46.2423 38.9158 50.4386
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| 113 |
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S 46.1509 38.9437 50.5600
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| 114 |
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S 46.0973 38.8887 50.5166
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| 115 |
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S 46.0311 38.7518 50.3694
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| 116 |
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S 45.9173 38.5644 50.2320
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| 117 |
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S 45.8800 38.4430 50.1128
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| 118 |
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S 45.7625 38.4552 50.1013
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| 119 |
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S 45.6357 38.4588 50.1043
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| 120 |
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S 45.5472 38.4264 50.1431
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| 121 |
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S 45.4628 38.3120 50.1853
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| 122 |
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S 45.4917 38.1618 50.2090
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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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S 46.0855 38.7745 48.7706
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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 45.9665 39.0131 48.3544
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| 140 |
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S 46.0390 39.1368 48.3295
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| 141 |
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S 46.1031 39.3491 48.2563
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| 142 |
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S 46.0846 39.5190 48.1796
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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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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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S 46.4876 40.4849 48.1645
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| 158 |
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S 46.4463 40.4311 48.1271
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| 159 |
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| 160 |
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S 46.4354 40.2964 48.2933
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S 46.4150 40.2765 48.3814
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| 162 |
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S 46.4854 40.3121 48.3563
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| 163 |
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S 46.5442 40.4699 48.3880
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| 164 |
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S 46.5912 40.6137 48.4166
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| 165 |
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| 166 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 173 |
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| 189 |
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5j86_ligand_27_523_dock/MCpath33.xyz
ADDED
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| 1 |
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273
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| 275 |
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|
5j86_ligand_27_523_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
+
157
|
| 2 |
+
157
|
| 3 |
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S 47.9635 38.8632 49.6585
|
| 4 |
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S 48.0152 38.8528 49.6815
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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S 47.4402 38.3055 49.5217
|
| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 47.4651 38.8835 49.4541
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| 74 |
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S 47.4784 38.8711 49.4612
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| 75 |
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| 76 |
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| 77 |
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S 47.3453 38.7400 49.4493
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| 78 |
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| 79 |
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| 80 |
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S 47.5910 38.6762 49.5907
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| 81 |
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S 47.5400 38.6421 49.5536
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| 82 |
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S 47.5034 38.6686 49.5260
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| 83 |
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S 47.3843 38.7689 49.5120
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| 84 |
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| 85 |
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| 86 |
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S 47.2128 38.6126 49.4142
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| 87 |
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S 47.2389 38.7243 49.3603
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| 88 |
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S 47.2655 38.7012 49.2672
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| 89 |
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S 47.2662 38.5735 49.1903
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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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S 47.5232 38.2805 49.5430
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| 95 |
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S 47.5513 38.3184 49.4840
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| 96 |
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| 97 |
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S 47.7348 38.4526 49.3171
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| 98 |
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| 99 |
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| 100 |
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S 47.6613 38.3501 49.3940
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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S 47.3444 38.6117 49.9231
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| 106 |
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S 47.3200 38.6284 49.8461
|
| 107 |
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S 47.3428 38.6538 49.8152
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| 108 |
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S 47.4452 38.7102 49.7878
|
| 109 |
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S 47.5056 38.7858 49.7604
|
| 110 |
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S 47.4894 38.7862 49.7007
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| 111 |
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S 47.4377 38.6826 49.5244
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| 112 |
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S 47.4562 38.5276 49.4166
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| 113 |
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S 47.4572 38.4458 49.3906
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| 114 |
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S 47.5198 38.3223 49.4433
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| 115 |
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S 47.6307 38.1801 49.4300
|
| 116 |
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S 47.6042 38.1513 49.3971
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| 117 |
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S 47.4806 38.1259 49.4331
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| 118 |
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S 47.3638 38.1142 49.4810
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| 119 |
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S 47.3412 37.9859 49.5189
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| 120 |
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S 47.3421 37.2184 49.5537
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| 121 |
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S 47.4936 36.3703 49.6815
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| 122 |
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|
| 123 |
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| 124 |
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| 125 |
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| 126 |
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S 47.8419 35.6791 49.7987
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 136 |
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| 137 |
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| 139 |
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| 140 |
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S 47.6879 36.1786 49.6030
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| 141 |
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S 47.8287 36.1758 49.4980
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| 142 |
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S 47.8027 36.1222 49.4567
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 159 |
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|
5j86_ligand_27_523_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,143 @@
|
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|
|
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|
| 1 |
+
141
|
| 2 |
+
141
|
| 3 |
+
S 48.1346 38.9196 50.0463
|
| 4 |
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S 48.1212 38.8698 49.9686
|
| 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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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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S 48.5451 38.2933 49.6727
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5j86_ligand_27_523_dock/MCpath36.xyz
ADDED
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| 236 |
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5j86_ligand_27_523_dock/MCpath37.xyz
ADDED
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5j86_ligand_27_523_dock/MCpath38.xyz
ADDED
|
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|
| 1 |
+
294
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| 2 |
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294
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| 3 |
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| 4 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 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 47.4526 39.5851 49.6715
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| 67 |
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S 47.4316 39.5946 49.7014
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| 68 |
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S 47.4052 39.5739 49.7069
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| 69 |
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S 47.3884 39.4590 49.6430
|
| 70 |
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S 47.4100 39.3759 49.6168
|
| 71 |
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S 47.3729 39.3247 49.6886
|
| 72 |
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S 47.3542 39.3794 49.7426
|
| 73 |
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S 47.4042 39.3998 49.6458
|
| 74 |
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S 47.4367 39.3933 49.4881
|
| 75 |
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S 47.4865 39.5139 49.4146
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| 76 |
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S 47.5537 39.6050 49.2785
|
| 77 |
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S 47.5632 39.7223 49.2428
|
| 78 |
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S 47.5618 39.7650 49.2359
|
| 79 |
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S 47.4905 39.7619 49.2895
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| 80 |
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S 47.4191 39.7006 49.4009
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| 81 |
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S 47.4226 39.5827 49.5382
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| 82 |
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S 47.3853 39.4004 49.5958
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| 83 |
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S 47.3655 39.2344 49.5869
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| 84 |
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S 47.4374 39.1541 49.6231
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| 85 |
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S 47.5937 39.2387 49.7023
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| 86 |
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S 47.7448 39.3143 49.7420
|
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5j86_ligand_27_523_dock/MCpath39.xyz
ADDED
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| 94 |
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5j86_ligand_27_523_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,186 @@
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| 1 |
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5j86_ligand_27_523_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,268 @@
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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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5j86_ligand_27_523_dock/MCpath41.xyz
ADDED
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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5j86_ligand_27_523_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,95 @@
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| 1 |
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93
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| 63 |
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5j86_ligand_27_523_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,81 @@
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5j86_ligand_27_523_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
+
90
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| 2 |
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90
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| 28 |
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| 29 |
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| 30 |
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|
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5j86_ligand_27_523_dock/MCpath45.xyz
ADDED
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5j86_ligand_27_523_dock/MCpath46.xyz
ADDED
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| 1 |
+
336
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| 2 |
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336
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| 3 |
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| 4 |
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
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| 1 |
+
354
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| 2 |
+
354
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| 3 |
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| 4 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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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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| 51 |
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| 53 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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S 46.6600 38.6884 49.5507
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| 65 |
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| 66 |
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S 46.7338 38.6248 49.5916
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| 67 |
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S 46.5553 38.6638 49.6296
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| 68 |
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S 46.3578 38.6076 49.5747
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| 69 |
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S 46.3440 38.5914 49.5830
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| 70 |
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S 46.3713 38.5635 49.5486
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| 71 |
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S 46.4246 38.6270 49.4941
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| 72 |
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S 46.4550 38.6918 49.5185
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| 73 |
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S 46.4906 38.6129 49.6153
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| 74 |
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S 46.5652 38.5832 49.5577
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| 75 |
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S 46.5247 38.5701 49.5237
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| 76 |
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S 46.4942 38.6587 49.4571
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| 77 |
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S 46.5067 38.7746 49.3969
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| 78 |
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S 46.4578 38.8738 49.4430
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| 79 |
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S 46.4380 38.9526 49.5903
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| 80 |
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S 46.5069 38.9557 49.6274
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| 81 |
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S 46.4991 39.0402 49.5513
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| 82 |
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S 46.5047 39.1492 49.4644
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| 83 |
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S 46.6271 39.2727 49.4525
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| 84 |
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S 46.7425 39.3254 49.4722
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| 85 |
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S 46.8796 39.4620 49.4335
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| 86 |
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S 46.9782 39.7012 49.5050
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| 87 |
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S 47.1338 39.9739 49.6056
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| 88 |
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S 47.4551 40.0748 49.6321
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| 89 |
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S 47.7535 40.0920 49.5523
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| 90 |
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S 48.0058 40.1473 49.4063
|
| 91 |
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S 48.1865 40.1646 49.3380
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| 92 |
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S 48.3027 40.1936 49.3388
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| 93 |
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S 48.3606 40.2004 49.3130
|
| 94 |
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S 48.4282 40.1422 49.3066
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| 95 |
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S 48.4918 40.0725 49.2562
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| 96 |
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S 48.5274 40.0865 49.1480
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| 97 |
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S 48.5761 40.1962 49.1243
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| 98 |
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S 48.5868 40.3401 49.1983
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| 99 |
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S 48.6314 40.4766 49.1815
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| 100 |
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S 48.7052 40.5929 49.1624
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| 101 |
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S 48.7825 40.6593 49.1574
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| 102 |
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S 48.7872 40.6185 49.1338
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| 103 |
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S 48.7419 40.5489 49.0891
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| 104 |
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S 48.7232 40.5903 49.1078
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| 105 |
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S 48.7493 40.6569 49.0940
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| 106 |
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S 48.6676 40.7117 49.0136
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| 107 |
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S 48.6100 40.7727 48.9990
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| 108 |
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S 48.5337 40.7292 48.9555
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| 109 |
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S 48.5072 40.6835 48.8902
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| 110 |
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S 48.4193 40.6705 48.8227
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| 111 |
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S 48.3110 40.6882 48.7635
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| 112 |
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S 48.2713 40.6787 48.6182
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| 113 |
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S 48.2817 40.7123 48.4788
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| 114 |
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S 48.3347 40.7221 48.2389
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| 115 |
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S 48.4337 40.7015 47.9116
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| 116 |
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S 48.5166 40.6472 47.7597
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| 117 |
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S 48.5389 40.4091 47.5733
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| 118 |
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S 48.6210 40.3373 47.4823
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| 119 |
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S 48.6527 40.3023 47.4622
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| 120 |
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S 48.6590 40.1651 47.3837
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| 121 |
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| 122 |
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S 48.6142 39.7816 47.3923
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| 123 |
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S 48.7417 39.5142 47.3829
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| 124 |
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| 125 |
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S 48.7329 39.0345 47.5294
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| 126 |
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S 48.7395 38.7858 47.4805
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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S 48.9199 38.3801 47.6905
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| 131 |
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| 132 |
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| 133 |
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S 48.7976 38.2790 47.9633
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| 134 |
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S 48.6733 38.3225 47.9854
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| 135 |
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S 48.6591 38.2599 47.9884
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| 136 |
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S 48.6387 38.1822 47.9568
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| 137 |
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S 48.6987 38.2046 47.9468
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| 138 |
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S 48.7181 38.3287 47.9136
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| 139 |
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S 48.6835 38.3543 47.8483
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| 140 |
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S 48.7080 38.3181 47.7956
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S 48.7364 38.3037 47.6983
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S 48.6825 38.3075 47.7069
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| 143 |
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S 48.6011 38.4159 47.7724
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| 144 |
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S 48.5821 38.4330 47.7888
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| 145 |
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S 48.5597 38.3737 47.7518
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| 146 |
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S 48.5034 38.5760 47.6655
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S 48.4547 38.6949 47.5611
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| 148 |
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| 149 |
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S 48.6953 38.4468 47.4310
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| 150 |
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S 48.7215 38.3326 47.2747
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| 151 |
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S 48.7713 38.1753 47.1102
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| 154 |
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S 48.7659 36.9933 47.9101
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| 159 |
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S 48.7516 36.9554 48.2559
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S 48.8501 36.7996 48.2933
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| 163 |
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S 49.0429 36.5728 48.2422
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S 49.2855 36.6299 48.2799
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S 49.4551 36.5756 48.4977
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| 171 |
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| 172 |
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| 173 |
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| 188 |
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| 194 |
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5j86_ligand_27_523_dock/MCpath48.xyz
ADDED
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|
| 1 |
+
1916
|
| 2 |
+
1916
|
| 3 |
+
S 48.0429 38.6655 49.9613
|
| 4 |
+
S 47.9963 38.6612 49.9823
|
| 5 |
+
S 47.9403 38.6791 50.0052
|
| 6 |
+
S 47.9201 38.6436 50.1069
|
| 7 |
+
S 47.9185 38.6052 50.1198
|
| 8 |
+
S 47.9537 38.6061 50.1567
|
| 9 |
+
S 47.9548 38.6295 50.1421
|
| 10 |
+
S 47.9145 38.6875 50.0859
|
| 11 |
+
S 47.8126 38.6862 50.1060
|
| 12 |
+
S 47.7099 38.6363 50.0510
|
| 13 |
+
S 47.7041 38.6090 49.9588
|
| 14 |
+
S 47.7072 38.6032 49.8538
|
| 15 |
+
S 47.6829 38.6428 49.6601
|
| 16 |
+
S 47.6686 38.7643 49.6208
|
| 17 |
+
S 47.6730 38.8970 49.5426
|
| 18 |
+
S 47.5748 38.9520 49.5708
|
| 19 |
+
S 47.4669 38.9195 49.6096
|
| 20 |
+
S 47.4902 38.8012 49.6408
|
| 21 |
+
S 47.5618 38.6754 49.6213
|
| 22 |
+
S 47.6208 38.5998 49.5877
|
| 23 |
+
S 47.8025 38.5693 49.6254
|
| 24 |
+
S 47.9459 38.5209 49.6742
|
| 25 |
+
S 47.9342 38.4834 49.5866
|
| 26 |
+
S 47.8443 38.4801 49.4726
|
| 27 |
+
S 47.7892 38.5015 49.3754
|
| 28 |
+
S 47.7211 38.5077 49.3266
|
| 29 |
+
S 47.6463 38.4555 49.2344
|
| 30 |
+
S 47.5483 38.3493 49.2751
|
| 31 |
+
S 47.4346 38.1828 49.2793
|
| 32 |
+
S 47.2501 38.0994 49.2328
|
| 33 |
+
S 47.1216 38.1612 49.3118
|
| 34 |
+
S 47.1246 38.2313 49.4467
|
| 35 |
+
S 47.2282 38.1786 49.5044
|
| 36 |
+
S 47.3478 38.1495 49.5678
|
| 37 |
+
S 47.4284 38.1829 49.5820
|
| 38 |
+
S 47.5051 38.2669 49.5540
|
| 39 |
+
S 47.5578 38.4353 49.5247
|
| 40 |
+
S 47.6019 38.4928 49.5696
|
| 41 |
+
S 47.6388 38.5105 49.5991
|
| 42 |
+
S 47.6503 38.4337 49.5867
|
| 43 |
+
S 47.6326 38.3624 49.6569
|
| 44 |
+
S 47.6043 38.2821 49.6566
|
| 45 |
+
S 47.5442 38.2930 49.6357
|
| 46 |
+
S 47.4308 38.2909 49.5549
|
| 47 |
+
S 47.3959 38.2937 49.4571
|
| 48 |
+
S 47.3616 38.2964 49.4481
|
| 49 |
+
S 47.3374 38.3243 49.4519
|
| 50 |
+
S 47.3279 38.3310 49.3662
|
| 51 |
+
S 47.3425 38.3679 49.2690
|
| 52 |
+
S 47.3354 38.4614 49.2236
|
| 53 |
+
S 47.3278 38.5936 49.2892
|
| 54 |
+
S 47.2969 38.6828 49.3480
|
| 55 |
+
S 47.3085 38.7433 49.3693
|
| 56 |
+
S 47.4172 38.7802 49.4429
|
| 57 |
+
S 47.6230 38.8191 49.4595
|
| 58 |
+
S 47.6695 38.9001 49.4130
|
| 59 |
+
S 47.6015 38.8599 49.3782
|
| 60 |
+
S 47.4649 38.8054 49.4591
|
| 61 |
+
S 47.4396 38.6447 49.4573
|
| 62 |
+
S 47.4649 38.5221 49.4516
|
| 63 |
+
S 47.4843 38.4341 49.5222
|
| 64 |
+
S 47.5720 38.4019 49.5818
|
| 65 |
+
S 47.6532 38.3871 49.5434
|
| 66 |
+
S 47.7047 38.4417 49.6222
|
| 67 |
+
S 47.6752 38.5133 49.6981
|
| 68 |
+
S 47.5925 38.5318 49.7145
|
| 69 |
+
S 47.3993 38.5228 49.6443
|
| 70 |
+
S 47.2246 38.5323 49.5475
|
| 71 |
+
S 47.1276 38.5082 49.4429
|
| 72 |
+
S 47.1075 38.4925 49.3713
|
| 73 |
+
S 47.1399 38.5255 49.3312
|
| 74 |
+
S 47.1146 38.5550 49.3074
|
| 75 |
+
S 47.1416 38.4764 49.2803
|
| 76 |
+
S 47.1747 38.3848 49.2776
|
| 77 |
+
S 47.2450 38.3639 49.3007
|
| 78 |
+
S 47.2814 38.3356 49.3373
|
| 79 |
+
S 47.2480 38.2850 49.3593
|
| 80 |
+
S 47.3099 38.2464 49.4046
|
| 81 |
+
S 47.3574 38.3438 49.3525
|
| 82 |
+
S 47.3648 38.4586 49.2981
|
| 83 |
+
S 47.4197 38.5231 49.4193
|
| 84 |
+
S 47.3543 38.6058 49.5329
|
| 85 |
+
S 47.3025 38.6602 49.5177
|
| 86 |
+
S 47.3699 38.6680 49.3869
|
| 87 |
+
S 47.5317 38.6777 49.4147
|
| 88 |
+
S 47.6316 38.7105 49.3925
|
| 89 |
+
S 47.6203 38.8236 49.3578
|
| 90 |
+
S 47.6604 38.9661 49.2479
|
| 91 |
+
S 47.6632 39.1654 49.2026
|
| 92 |
+
S 47.6321 39.8642 49.1903
|
| 93 |
+
S 47.6197 40.6519 49.1173
|
| 94 |
+
S 47.6228 41.1260 49.0128
|
| 95 |
+
S 47.6660 41.1479 48.9950
|
| 96 |
+
S 47.6438 40.9799 49.0052
|
| 97 |
+
S 47.6666 40.9295 49.0194
|
| 98 |
+
S 47.7371 41.0702 49.0781
|
| 99 |
+
S 47.7563 41.1230 49.1708
|
| 100 |
+
S 47.7629 41.0620 49.2450
|
| 101 |
+
S 47.7783 41.0124 49.2204
|
| 102 |
+
S 47.7820 41.0313 49.1091
|
| 103 |
+
S 47.7422 40.9591 49.0848
|
| 104 |
+
S 47.7413 40.9432 49.2051
|
| 105 |
+
S 47.6927 41.0363 49.4166
|
| 106 |
+
S 47.6297 40.9973 49.5647
|
| 107 |
+
S 47.6167 40.8653 49.6570
|
| 108 |
+
S 47.6330 40.7062 49.7137
|
| 109 |
+
S 47.5821 40.6213 49.7111
|
| 110 |
+
S 47.5341 40.5860 49.5774
|
| 111 |
+
S 47.5142 40.6998 49.5263
|
| 112 |
+
S 47.5875 40.8481 49.6067
|
| 113 |
+
S 47.4910 40.9147 49.6222
|
| 114 |
+
S 47.4140 40.8972 49.5647
|
| 115 |
+
S 47.3753 40.8471 49.4837
|
| 116 |
+
S 47.2926 40.8625 49.4917
|
| 117 |
+
S 47.3188 40.8723 49.5267
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|
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|
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|
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|
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|
| 1882 |
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|
| 1883 |
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| 1885 |
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|
| 1886 |
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| 1888 |
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| 1889 |
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| 1895 |
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|
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|
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|
| 1899 |
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|
| 1900 |
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|
| 1901 |
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|
| 1902 |
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|
| 1903 |
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|
| 1904 |
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|
| 1905 |
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|
| 1906 |
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|
| 1907 |
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|
| 1908 |
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|
| 1909 |
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S 66.8801 34.1999 49.9439
|
| 1910 |
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|
| 1911 |
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|
| 1912 |
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|
| 1913 |
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|
| 1914 |
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|
| 1915 |
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|
| 1916 |
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|
| 1917 |
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|
| 1918 |
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|
5j86_ligand_27_523_dock/MCpath49.xyz
ADDED
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| 1 |
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263
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| 2 |
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263
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| 264 |
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|
| 265 |
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5j86_ligand_27_523_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
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105
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| 4 |
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| 32 |
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5j86_ligand_27_523_dock/MCpath50.xyz
ADDED
|
@@ -0,0 +1,124 @@
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| 1 |
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122
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| 124 |
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S 47.6005 35.0880 50.2639
|
5j86_ligand_27_523_dock/MCpath6.xyz
ADDED
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| 1 |
+
569
|
| 2 |
+
569
|
| 3 |
+
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 60 |
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| 69 |
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| 70 |
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| 71 |
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5j86_ligand_27_523_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,105 @@
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| 1 |
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103
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103
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 75 |
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| 76 |
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| 77 |
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|
5j86_ligand_27_523_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,166 @@
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| 1 |
+
164
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| 2 |
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164
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| 3 |
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| 4 |
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