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- .gitattributes +50 -0
- 6ei5_ligand_65_564_dock/MCpath1.xyz +96 -0
- 6ei5_ligand_65_564_dock/MCpath10.xyz +59 -0
- 6ei5_ligand_65_564_dock/MCpath11.xyz +78 -0
- 6ei5_ligand_65_564_dock/MCpath12.xyz +62 -0
- 6ei5_ligand_65_564_dock/MCpath13.xyz +124 -0
- 6ei5_ligand_65_564_dock/MCpath14.xyz +131 -0
- 6ei5_ligand_65_564_dock/MCpath15.xyz +68 -0
- 6ei5_ligand_65_564_dock/MCpath16.xyz +125 -0
- 6ei5_ligand_65_564_dock/MCpath17.xyz +140 -0
- 6ei5_ligand_65_564_dock/MCpath18.xyz +86 -0
- 6ei5_ligand_65_564_dock/MCpath19.xyz +117 -0
- 6ei5_ligand_65_564_dock/MCpath2.xyz +79 -0
- 6ei5_ligand_65_564_dock/MCpath20.xyz +72 -0
- 6ei5_ligand_65_564_dock/MCpath21.xyz +114 -0
- 6ei5_ligand_65_564_dock/MCpath22.xyz +113 -0
- 6ei5_ligand_65_564_dock/MCpath23.xyz +90 -0
- 6ei5_ligand_65_564_dock/MCpath24.xyz +62 -0
- 6ei5_ligand_65_564_dock/MCpath25.xyz +170 -0
- 6ei5_ligand_65_564_dock/MCpath26.xyz +85 -0
- 6ei5_ligand_65_564_dock/MCpath27.xyz +62 -0
- 6ei5_ligand_65_564_dock/MCpath28.xyz +96 -0
- 6ei5_ligand_65_564_dock/MCpath29.xyz +185 -0
- 6ei5_ligand_65_564_dock/MCpath3.xyz +384 -0
- 6ei5_ligand_65_564_dock/MCpath30.xyz +72 -0
- 6ei5_ligand_65_564_dock/MCpath31.xyz +128 -0
- 6ei5_ligand_65_564_dock/MCpath32.xyz +162 -0
- 6ei5_ligand_65_564_dock/MCpath33.xyz +93 -0
- 6ei5_ligand_65_564_dock/MCpath34.xyz +105 -0
- 6ei5_ligand_65_564_dock/MCpath35.xyz +183 -0
- 6ei5_ligand_65_564_dock/MCpath36.xyz +117 -0
- 6ei5_ligand_65_564_dock/MCpath37.xyz +268 -0
- 6ei5_ligand_65_564_dock/MCpath38.xyz +98 -0
- 6ei5_ligand_65_564_dock/MCpath39.xyz +85 -0
- 6ei5_ligand_65_564_dock/MCpath4.xyz +132 -0
- 6ei5_ligand_65_564_dock/MCpath40.xyz +78 -0
- 6ei5_ligand_65_564_dock/MCpath41.xyz +84 -0
- 6ei5_ligand_65_564_dock/MCpath42.xyz +90 -0
- 6ei5_ligand_65_564_dock/MCpath43.xyz +133 -0
- 6ei5_ligand_65_564_dock/MCpath44.xyz +89 -0
- 6ei5_ligand_65_564_dock/MCpath45.xyz +98 -0
- 6ei5_ligand_65_564_dock/MCpath46.xyz +146 -0
- 6ei5_ligand_65_564_dock/MCpath47.xyz +119 -0
- 6ei5_ligand_65_564_dock/MCpath48.xyz +130 -0
- 6ei5_ligand_65_564_dock/MCpath49.xyz +106 -0
- 6ei5_ligand_65_564_dock/MCpath5.xyz +73 -0
- 6ei5_ligand_65_564_dock/MCpath50.xyz +234 -0
- 6ei5_ligand_65_564_dock/MCpath6.xyz +83 -0
- 6ei5_ligand_65_564_dock/MCpath7.xyz +118 -0
- 6ei5_ligand_65_564_dock/MCpath8.xyz +217 -0
.gitattributes
CHANGED
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@@ -621,3 +621,53 @@
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| 621 |
5nyh_ligand_56_555_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 622 |
5nyh_ligand_56_555_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5nyh_ligand_56_555_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 621 |
5nyh_ligand_56_555_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 622 |
5nyh_ligand_56_555_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 623 |
5nyh_ligand_56_555_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 624 |
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6ei5_ligand_65_564_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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| 635 |
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6ei5_ligand_65_564_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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| 637 |
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6ei5_ligand_65_564_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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| 647 |
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6ei5_ligand_65_564_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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| 648 |
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6ei5_ligand_65_564_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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| 649 |
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6ei5_ligand_65_564_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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| 650 |
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6ei5_ligand_65_564_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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| 651 |
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6ei5_ligand_65_564_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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| 652 |
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6ei5_ligand_65_564_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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| 653 |
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6ei5_ligand_65_564_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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| 654 |
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6ei5_ligand_65_564_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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| 657 |
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6ei5_ligand_65_564_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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| 658 |
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6ei5_ligand_65_564_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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| 659 |
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6ei5_ligand_65_564_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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| 660 |
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6ei5_ligand_65_564_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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| 661 |
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6ei5_ligand_65_564_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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| 662 |
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6ei5_ligand_65_564_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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| 663 |
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6ei5_ligand_65_564_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 664 |
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6ei5_ligand_65_564_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 665 |
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6ei5_ligand_65_564_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 666 |
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6ei5_ligand_65_564_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 667 |
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6ei5_ligand_65_564_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 668 |
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6ei5_ligand_65_564_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 669 |
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6ei5_ligand_65_564_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 670 |
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6ei5_ligand_65_564_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 671 |
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6ei5_ligand_65_564_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 672 |
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6ei5_ligand_65_564_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 673 |
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6ei5_ligand_65_564_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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6ei5_ligand_65_564_dock/MCpath1.xyz
ADDED
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@@ -0,0 +1,96 @@
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| 96 |
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6ei5_ligand_65_564_dock/MCpath10.xyz
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| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
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S 47.3880 49.8898 39.7008
|
| 4 |
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S 47.2765 49.8359 39.6936
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| 5 |
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S 47.2493 49.8144 39.6683
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| 6 |
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S 47.2260 49.7422 39.5908
|
| 7 |
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S 47.2178 49.6652 39.6021
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| 8 |
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S 47.2611 49.7147 39.6373
|
| 9 |
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S 47.3261 49.7481 39.6576
|
| 10 |
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S 47.4081 49.7185 39.5977
|
| 11 |
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S 47.4615 49.6600 39.5752
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| 12 |
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S 47.4353 49.5937 39.6059
|
| 13 |
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S 47.3625 49.4517 39.5815
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| 14 |
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S 47.3350 49.2725 39.5653
|
| 15 |
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S 47.3401 49.1301 39.5475
|
| 16 |
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S 47.3281 49.1276 39.5218
|
| 17 |
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S 47.3481 49.1789 39.5967
|
| 18 |
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S 47.3391 49.2502 39.6476
|
| 19 |
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S 47.3052 49.3250 39.6311
|
| 20 |
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S 47.2532 49.3914 39.5764
|
| 21 |
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S 47.2464 49.4271 39.5454
|
| 22 |
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S 47.3067 49.5457 39.6054
|
| 23 |
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S 47.2976 49.6650 39.6562
|
| 24 |
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S 47.2467 49.7307 39.5843
|
| 25 |
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S 47.3182 49.7622 39.4612
|
| 26 |
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S 47.4213 49.8165 39.3361
|
| 27 |
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S 47.5523 49.8384 39.2978
|
| 28 |
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S 47.5863 49.8310 39.1568
|
| 29 |
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S 47.6046 49.8133 38.9357
|
| 30 |
+
S 47.5943 49.8239 38.7006
|
| 31 |
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S 47.4755 49.8415 38.3898
|
| 32 |
+
S 47.3072 49.9367 38.1187
|
| 33 |
+
S 47.1022 50.1715 38.0417
|
| 34 |
+
S 47.0293 50.3409 38.0731
|
| 35 |
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S 47.1097 50.4874 38.1820
|
| 36 |
+
S 47.1945 50.6903 38.3418
|
| 37 |
+
S 47.3610 50.9261 38.3677
|
| 38 |
+
S 47.4690 51.1133 38.3115
|
| 39 |
+
S 47.4858 51.3490 38.3156
|
| 40 |
+
S 47.4606 51.5659 38.3065
|
| 41 |
+
S 47.4042 51.7372 38.2854
|
| 42 |
+
S 47.4840 51.8871 38.2638
|
| 43 |
+
S 47.5596 51.9357 38.1756
|
| 44 |
+
S 47.5840 51.9249 38.1961
|
| 45 |
+
S 47.4731 51.8917 38.2423
|
| 46 |
+
S 47.3501 51.9677 38.2124
|
| 47 |
+
S 47.2721 52.0602 38.2391
|
| 48 |
+
S 47.1012 52.1461 38.2841
|
| 49 |
+
S 46.9274 52.2496 38.2879
|
| 50 |
+
S 46.7435 52.2470 38.3597
|
| 51 |
+
S 46.5660 52.3295 38.5369
|
| 52 |
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S 46.4925 52.3432 38.5362
|
| 53 |
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S 46.5171 52.3758 38.4452
|
| 54 |
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S 46.4477 52.4737 38.4368
|
| 55 |
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S 46.3306 52.5298 38.4596
|
| 56 |
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S 46.2324 52.5119 38.4099
|
| 57 |
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S 46.1090 52.5582 38.3096
|
| 58 |
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S 46.0275 52.6357 38.3053
|
| 59 |
+
S 45.9627 52.5495 38.4275
|
6ei5_ligand_65_564_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,78 @@
|
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|
| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
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| 4 |
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S 47.4716 49.6964 39.5737
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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S 47.4332 49.4136 39.4507
|
| 14 |
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S 47.4216 49.4766 39.3593
|
| 15 |
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S 47.4640 49.4088 39.1651
|
| 16 |
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S 47.4133 49.3962 39.0074
|
| 17 |
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S 47.3087 49.4684 38.9272
|
| 18 |
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S 47.2585 49.5478 38.7615
|
| 19 |
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S 47.3278 49.6579 38.6299
|
| 20 |
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S 47.3774 49.8130 38.6037
|
| 21 |
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S 47.3876 50.0082 38.6546
|
| 22 |
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S 47.3983 50.2628 38.7637
|
| 23 |
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S 47.4125 50.3682 38.7996
|
| 24 |
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S 47.4311 50.4005 38.7780
|
| 25 |
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S 47.4920 50.4020 38.8136
|
| 26 |
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S 47.4905 50.4278 38.7942
|
| 27 |
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S 47.4913 50.5102 38.6941
|
| 28 |
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S 47.5025 50.6038 38.5777
|
| 29 |
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S 47.5811 50.6686 38.4689
|
| 30 |
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S 47.6245 50.8341 38.3266
|
| 31 |
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S 47.6290 51.0129 38.3259
|
| 32 |
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S 47.5170 51.2146 38.3309
|
| 33 |
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S 47.3549 51.4412 38.1698
|
| 34 |
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S 47.2819 51.6499 38.0115
|
| 35 |
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S 47.3010 51.8857 37.9969
|
| 36 |
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S 47.2315 52.0797 38.0549
|
| 37 |
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S 47.1725 52.2402 38.0776
|
| 38 |
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S 47.1989 52.2203 38.1355
|
| 39 |
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S 47.2751 52.1879 38.2951
|
| 40 |
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S 47.3928 52.1512 38.4379
|
| 41 |
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S 47.4919 52.2132 38.5055
|
| 42 |
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S 47.5757 52.2890 38.5311
|
| 43 |
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S 47.6234 52.4086 38.6041
|
| 44 |
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S 47.7113 52.5292 38.6730
|
| 45 |
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S 47.8493 52.5608 38.7033
|
| 46 |
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S 47.9831 52.5946 38.6304
|
| 47 |
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S 48.1305 52.6644 38.6147
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| 48 |
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S 48.2126 52.6921 38.6415
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| 49 |
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S 48.3362 52.7279 38.6581
|
| 50 |
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S 48.4912 52.7326 38.5658
|
| 51 |
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S 48.6646 52.7331 38.5039
|
| 52 |
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S 48.7964 52.7732 38.6136
|
| 53 |
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S 48.8042 52.8782 38.8098
|
| 54 |
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S 48.8172 53.0414 38.8847
|
| 55 |
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S 48.8673 53.1767 38.8449
|
| 56 |
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S 48.8551 53.3401 38.7449
|
| 57 |
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S 48.9052 53.5096 38.5988
|
| 58 |
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S 48.8362 53.7261 38.5586
|
| 59 |
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S 48.7260 54.0029 38.6366
|
| 60 |
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S 48.6236 54.1439 38.7195
|
| 61 |
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S 48.5716 54.2212 38.6123
|
| 62 |
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S 48.5279 54.2982 38.3996
|
| 63 |
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S 48.4693 54.4572 38.1812
|
| 64 |
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S 48.4743 54.5903 38.0367
|
| 65 |
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S 48.3789 54.5837 37.9193
|
| 66 |
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S 48.3208 54.4801 37.8229
|
| 67 |
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S 48.2389 54.3588 37.7930
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| 68 |
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S 48.1876 54.2269 37.8558
|
| 69 |
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S 48.1264 54.1324 37.8739
|
| 70 |
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S 48.0888 54.0938 37.8370
|
| 71 |
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| 72 |
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S 48.0079 54.1289 37.6057
|
| 73 |
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S 48.0704 54.1795 37.4844
|
| 74 |
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S 48.1594 54.2203 37.4450
|
| 75 |
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S 48.2620 54.2392 37.4671
|
| 76 |
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S 48.3141 54.3378 37.5305
|
| 77 |
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S 48.3534 54.5241 37.7017
|
| 78 |
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S 48.3573 54.7708 37.7705
|
6ei5_ligand_65_564_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,62 @@
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|
| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 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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S 47.4380 49.2857 39.7317
|
| 27 |
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S 47.5473 49.4368 39.6951
|
| 28 |
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S 47.5769 49.6323 39.5680
|
| 29 |
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S 47.6040 49.8809 39.3984
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| 30 |
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S 47.6299 50.1963 39.2432
|
| 31 |
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S 47.6775 50.6721 39.2125
|
| 32 |
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S 47.7558 51.1099 39.1908
|
| 33 |
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S 47.7686 51.4707 39.2480
|
| 34 |
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S 47.7404 51.7230 39.2141
|
| 35 |
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S 47.7197 51.8010 39.1561
|
| 36 |
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S 47.7475 51.8719 39.1482
|
| 37 |
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S 47.7500 51.8143 39.2159
|
| 38 |
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S 47.7642 51.7916 39.3038
|
| 39 |
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S 47.7154 51.8351 39.4224
|
| 40 |
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S 47.6688 51.9076 39.4073
|
| 41 |
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S 47.6328 52.0297 39.3864
|
| 42 |
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S 47.6272 52.0894 39.3638
|
| 43 |
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S 47.6583 52.0925 39.3646
|
| 44 |
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S 47.6006 52.1033 39.4031
|
| 45 |
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S 47.4656 52.1667 39.4469
|
| 46 |
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S 47.3236 52.2867 39.4937
|
| 47 |
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S 47.2851 52.4333 39.4372
|
| 48 |
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S 47.3948 52.5353 39.4265
|
| 49 |
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S 47.5342 52.5261 39.4879
|
| 50 |
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S 47.7496 52.3891 39.4881
|
| 51 |
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S 47.9518 52.3930 39.4610
|
| 52 |
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S 48.1812 52.4457 39.4477
|
| 53 |
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S 48.5177 52.4786 39.3484
|
| 54 |
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S 48.7533 52.5423 39.4445
|
| 55 |
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|
| 56 |
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S 48.9306 52.8205 39.5992
|
| 57 |
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S 48.7827 53.0103 39.5646
|
| 58 |
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S 48.6160 53.2345 39.4633
|
| 59 |
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S 48.4178 53.3917 39.3664
|
| 60 |
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S 48.2702 53.5779 39.3297
|
| 61 |
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S 48.1462 53.7136 39.2515
|
| 62 |
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S 48.0836 53.8006 39.1960
|
6ei5_ligand_65_564_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,124 @@
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| 1 |
+
122
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| 2 |
+
122
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| 3 |
+
S 47.2201 49.6325 39.6177
|
| 4 |
+
S 47.1737 49.7099 39.5873
|
| 5 |
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S 47.1258 49.8032 39.6075
|
| 6 |
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S 47.1169 49.7899 39.6213
|
| 7 |
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S 47.1639 49.7592 39.6610
|
| 8 |
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S 47.2433 49.7474 39.6459
|
| 9 |
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S 47.3419 49.7282 39.6264
|
| 10 |
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S 47.3257 49.6908 39.5486
|
| 11 |
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S 47.2759 49.6839 39.3841
|
| 12 |
+
S 47.2158 49.6881 39.3525
|
| 13 |
+
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| 124 |
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|
6ei5_ligand_65_564_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,131 @@
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129
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| 131 |
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|
6ei5_ligand_65_564_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,68 @@
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| 2 |
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6ei5_ligand_65_564_dock/MCpath16.xyz
ADDED
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@@ -0,0 +1,125 @@
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6ei5_ligand_65_564_dock/MCpath17.xyz
ADDED
|
@@ -0,0 +1,140 @@
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| 1 |
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138
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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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| 140 |
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6ei5_ligand_65_564_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,86 @@
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| 72 |
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|
| 86 |
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6ei5_ligand_65_564_dock/MCpath19.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
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115
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 61 |
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| 64 |
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| 75 |
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| 76 |
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| 79 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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S 46.4407 52.0641 38.8383
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| 88 |
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S 46.4291 52.0181 38.6561
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| 89 |
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S 46.4038 52.0236 38.4240
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| 90 |
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S 46.4317 52.1516 38.2661
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| 91 |
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| 92 |
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S 46.4912 52.3602 38.0455
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| 93 |
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| 94 |
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S 46.3686 52.3709 37.8467
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| 95 |
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| 96 |
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| 97 |
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S 46.3437 52.2239 37.6058
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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S 47.0887 52.3127 37.4393
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| 102 |
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S 47.1984 52.4411 37.5647
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| 103 |
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S 47.3252 52.4006 37.6371
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| 104 |
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S 47.4424 52.4238 37.6691
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| 105 |
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S 47.5315 52.5538 37.7403
|
| 106 |
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| 107 |
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|
| 108 |
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S 47.8865 53.4601 37.8556
|
| 109 |
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S 47.7849 53.7146 37.8414
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| 110 |
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| 111 |
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S 47.6547 53.9741 37.8411
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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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S 47.4624 53.9502 38.2214
|
6ei5_ligand_65_564_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
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77
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77
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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| 49 |
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| 56 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 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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6ei5_ligand_65_564_dock/MCpath20.xyz
ADDED
|
@@ -0,0 +1,72 @@
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| 1 |
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70
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| 2 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 36 |
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| 37 |
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|
| 38 |
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| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
6ei5_ligand_65_564_dock/MCpath21.xyz
ADDED
|
@@ -0,0 +1,114 @@
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| 1 |
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112
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| 39 |
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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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| 100 |
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| 105 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 112 |
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| 113 |
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| 114 |
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|
6ei5_ligand_65_564_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
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111
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| 63 |
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| 64 |
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| 67 |
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| 78 |
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| 79 |
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| 84 |
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| 87 |
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| 94 |
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| 113 |
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|
6ei5_ligand_65_564_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,90 @@
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| 1 |
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88
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| 2 |
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88
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| 13 |
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6ei5_ligand_65_564_dock/MCpath24.xyz
ADDED
|
@@ -0,0 +1,62 @@
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6ei5_ligand_65_564_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,170 @@
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| 1 |
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168
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| 151 |
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| 170 |
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6ei5_ligand_65_564_dock/MCpath26.xyz
ADDED
|
@@ -0,0 +1,85 @@
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6ei5_ligand_65_564_dock/MCpath27.xyz
ADDED
|
@@ -0,0 +1,62 @@
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6ei5_ligand_65_564_dock/MCpath28.xyz
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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94
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94
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6ei5_ligand_65_564_dock/MCpath29.xyz
ADDED
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| 185 |
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6ei5_ligand_65_564_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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382
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| 2 |
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6ei5_ligand_65_564_dock/MCpath30.xyz
ADDED
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70
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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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6ei5_ligand_65_564_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
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126
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| 128 |
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6ei5_ligand_65_564_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,162 @@
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6ei5_ligand_65_564_dock/MCpath33.xyz
ADDED
|
@@ -0,0 +1,93 @@
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6ei5_ligand_65_564_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,105 @@
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6ei5_ligand_65_564_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,183 @@
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| 1 |
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6ei5_ligand_65_564_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
+
115
|
| 2 |
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115
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 117 |
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|
6ei5_ligand_65_564_dock/MCpath37.xyz
ADDED
|
@@ -0,0 +1,268 @@
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|
|
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|
| 1 |
+
266
|
| 2 |
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266
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| 3 |
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| 4 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 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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| 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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| 53 |
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| 57 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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|
| 85 |
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|
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6ei5_ligand_65_564_dock/MCpath38.xyz
ADDED
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| 98 |
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S 46.0141 52.3188 38.3458
|
6ei5_ligand_65_564_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,85 @@
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| 1 |
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83
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| 2 |
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83
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| 9 |
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| 10 |
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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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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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|
| 71 |
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| 72 |
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| 73 |
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|
| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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|
| 85 |
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S 47.9066 54.7778 36.9631
|
6ei5_ligand_65_564_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,132 @@
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| 1 |
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130
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| 2 |
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130
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| 3 |
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| 21 |
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| 22 |
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| 23 |
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|
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|
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| 127 |
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| 128 |
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| 129 |
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|
| 131 |
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|
| 132 |
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S 45.7028 52.0969 38.5565
|
6ei5_ligand_65_564_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,78 @@
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|
|
|
|
|
|
|
|
|
| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
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S 47.2688 49.6285 39.6767
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 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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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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S 47.7242 49.7701 39.4506
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| 45 |
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S 47.7379 49.8311 39.4269
|
| 46 |
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S 47.6183 50.0209 39.4754
|
| 47 |
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S 47.4670 50.4074 39.5676
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| 48 |
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S 47.3246 50.8645 39.6412
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| 49 |
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S 47.3014 51.2191 39.6113
|
| 50 |
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S 47.3113 51.4054 39.6178
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| 51 |
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S 47.3844 51.4611 39.6274
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| 52 |
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| 53 |
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S 47.5223 51.5135 39.5964
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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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S 46.6147 52.0713 39.7635
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| 62 |
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S 46.5624 52.1316 39.7949
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| 63 |
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S 46.6023 52.2035 39.8513
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| 64 |
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S 46.6676 52.2774 39.8624
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| 65 |
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S 46.7641 52.3246 39.8436
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| 66 |
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S 46.6646 52.3649 39.7729
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| 67 |
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S 46.6733 52.3305 39.5945
|
| 68 |
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S 46.7848 52.2065 39.4567
|
| 69 |
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S 46.7481 52.2132 39.3508
|
| 70 |
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S 46.6946 52.1957 39.3338
|
| 71 |
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S 46.6600 52.2044 39.4651
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| 72 |
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|
| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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S 46.6485 52.8189 39.3562
|
6ei5_ligand_65_564_dock/MCpath41.xyz
ADDED
|
@@ -0,0 +1,84 @@
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|
|
| 1 |
+
82
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| 2 |
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82
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| 4 |
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| 8 |
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| 23 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 55 |
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| 63 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 75 |
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| 76 |
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| 77 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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|
6ei5_ligand_65_564_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,90 @@
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|
| 1 |
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88
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88
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| 28 |
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| 29 |
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| 32 |
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| 37 |
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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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S 47.7618 54.4449 35.0837
|
6ei5_ligand_65_564_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
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131
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| 2 |
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| 3 |
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| 4 |
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| 33 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 51 |
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| 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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| 63 |
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| 128 |
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| 133 |
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6ei5_ligand_65_564_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
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87
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| 2 |
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87
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| 3 |
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| 28 |
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| 55 |
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| 56 |
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| 57 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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S 48.5513 54.3237 37.4425
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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S 48.6337 54.9074 37.6918
|
6ei5_ligand_65_564_dock/MCpath45.xyz
ADDED
|
@@ -0,0 +1,98 @@
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| 1 |
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| 2 |
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96
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| 3 |
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| 32 |
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6ei5_ligand_65_564_dock/MCpath46.xyz
ADDED
|
@@ -0,0 +1,146 @@
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|
| 1 |
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144
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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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|
6ei5_ligand_65_564_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,119 @@
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| 1 |
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117
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| 2 |
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6ei5_ligand_65_564_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
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128
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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|
6ei5_ligand_65_564_dock/MCpath49.xyz
ADDED
|
@@ -0,0 +1,106 @@
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| 1 |
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104
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104
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| 33 |
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| 64 |
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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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| 87 |
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| 88 |
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| 89 |
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| 94 |
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| 96 |
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| 97 |
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| 106 |
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6ei5_ligand_65_564_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
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71
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| 27 |
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| 28 |
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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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| 73 |
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6ei5_ligand_65_564_dock/MCpath50.xyz
ADDED
|
@@ -0,0 +1,234 @@
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| 1 |
+
232
|
| 2 |
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232
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| 3 |
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| 4 |
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| 23 |
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| 24 |
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| 26 |
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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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| 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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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 82 |
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| 83 |
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| 89 |
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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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| 112 |
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| 113 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 132 |
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| 154 |
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| 155 |
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| 185 |
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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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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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|
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| 212 |
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| 213 |
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| 214 |
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|
| 215 |
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S 48.3379 53.6089 38.2648
|
| 216 |
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|
| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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| 221 |
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| 222 |
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|
| 223 |
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|
| 224 |
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S 48.3325 54.3228 38.6099
|
| 225 |
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S 48.3383 54.4101 38.8075
|
| 226 |
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S 48.4883 54.4785 38.8890
|
| 227 |
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S 48.6448 54.5058 38.9610
|
| 228 |
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S 48.6468 54.5592 38.9222
|
| 229 |
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S 48.6532 54.6050 38.8741
|
| 230 |
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|
| 231 |
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S 48.7247 54.7913 38.5811
|
| 232 |
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S 48.7948 54.6933 38.3599
|
| 233 |
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|
| 234 |
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S 48.9048 54.7545 38.3660
|
6ei5_ligand_65_564_dock/MCpath6.xyz
ADDED
|
@@ -0,0 +1,83 @@
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|
| 1 |
+
81
|
| 2 |
+
81
|
| 3 |
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S 46.9995 49.3638 39.4410
|
| 4 |
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S 47.0635 49.3146 39.5085
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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S 47.4498 49.2354 39.6845
|
| 9 |
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S 47.3962 49.2081 39.5475
|
| 10 |
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S 47.2985 49.1794 39.4000
|
| 11 |
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S 47.1583 49.1696 39.3382
|
| 12 |
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S 47.1860 49.2139 39.3742
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| 13 |
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S 47.2533 49.2570 39.5138
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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S 47.6029 49.5205 39.6023
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| 25 |
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| 26 |
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S 47.4439 50.1413 39.6282
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| 27 |
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S 47.4801 50.4089 39.5825
|
| 28 |
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S 47.4654 50.5607 39.5229
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| 29 |
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S 47.4296 50.6369 39.4107
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| 30 |
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S 47.3657 50.7397 39.3551
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| 31 |
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S 47.3345 50.9376 39.3611
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| 32 |
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S 47.3511 51.0095 39.3582
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| 33 |
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S 47.4682 51.0085 39.3745
|
| 34 |
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S 47.5424 51.0311 39.4106
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| 35 |
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S 47.6137 50.9571 39.5214
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| 36 |
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S 47.6748 50.8819 39.5915
|
| 37 |
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S 47.6670 50.9375 39.6157
|
| 38 |
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S 47.6713 51.0807 39.6261
|
| 39 |
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S 47.6872 51.1759 39.6663
|
| 40 |
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S 47.6767 51.3235 39.6602
|
| 41 |
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S 47.7077 51.4463 39.6494
|
| 42 |
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S 47.9063 51.5098 39.5478
|
| 43 |
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S 48.0949 51.5151 39.4959
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| 44 |
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S 48.3128 51.5746 39.4842
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| 45 |
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S 48.5322 51.6839 39.5172
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| 46 |
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S 48.6843 51.7884 39.6530
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| 47 |
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S 48.7323 51.8674 39.7183
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| 48 |
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S 48.6038 51.9139 39.6123
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| 49 |
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S 48.4898 51.9652 39.5967
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| 50 |
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S 48.3363 52.0432 39.5478
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| 51 |
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S 48.1776 52.0056 39.4389
|
| 52 |
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S 48.0618 51.9227 39.3161
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| 53 |
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S 47.9818 52.0002 39.2548
|
| 54 |
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S 47.9076 52.1692 39.2772
|
| 55 |
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S 47.7379 52.3812 39.2716
|
| 56 |
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S 47.5219 52.5612 39.1434
|
| 57 |
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S 47.4320 52.7841 39.0175
|
| 58 |
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S 47.4076 52.9228 38.9798
|
| 59 |
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S 47.4599 52.9369 38.8787
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| 60 |
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S 47.5190 52.9281 38.7877
|
| 61 |
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S 47.6401 52.8922 38.7203
|
| 62 |
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S 47.7735 52.9304 38.5912
|
| 63 |
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S 47.9115 52.9074 38.4255
|
| 64 |
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S 47.9796 52.8901 38.3367
|
| 65 |
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S 48.0481 52.9361 38.2680
|
| 66 |
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|
| 67 |
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S 48.2916 52.9917 38.1672
|
| 68 |
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|
| 69 |
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S 48.1979 53.1728 38.1433
|
| 70 |
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S 48.1829 53.2596 38.2390
|
| 71 |
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|
| 72 |
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| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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S 48.7803 54.1573 38.3435
|
| 78 |
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|
| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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S 48.6935 54.5666 38.8277
|
| 83 |
+
S 48.5947 54.7370 38.8465
|
6ei5_ligand_65_564_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,118 @@
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| 1 |
+
116
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| 2 |
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116
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| 3 |
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| 4 |
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| 8 |
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| 9 |
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| 10 |
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| 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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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 47.5674 51.1955 39.7918
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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S 47.7404 51.5197 39.5613
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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S 47.5800 51.4247 39.5060
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| 88 |
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| 89 |
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S 47.6208 51.2188 39.4600
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| 90 |
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| 91 |
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S 47.4285 51.3424 39.4935
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| 92 |
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S 47.2825 51.4246 39.5386
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| 93 |
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S 47.2851 51.4587 39.5753
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| 94 |
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S 47.3078 51.4538 39.6224
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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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S 47.6860 52.5854 39.3929
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| 102 |
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S 47.7489 52.6988 39.2962
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| 103 |
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|
| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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| 108 |
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|
| 109 |
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|
| 110 |
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| 111 |
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| 112 |
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|
| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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|
| 118 |
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|
6ei5_ligand_65_564_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,217 @@
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| 1 |
+
215
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| 2 |
+
215
|
| 3 |
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S 47.3592 49.5852 39.5227
|
| 4 |
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S 47.2915 49.6539 39.4979
|
| 5 |
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S 47.1637 49.7742 39.4526
|
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