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- .gitattributes +50 -0
- 5eg4_ligand_41_280_dock1/MCpath1.xyz +73 -0
- 5eg4_ligand_41_280_dock1/MCpath10.xyz +87 -0
- 5eg4_ligand_41_280_dock1/MCpath11.xyz +87 -0
- 5eg4_ligand_41_280_dock1/MCpath12.xyz +74 -0
- 5eg4_ligand_41_280_dock1/MCpath13.xyz +75 -0
- 5eg4_ligand_41_280_dock1/MCpath14.xyz +110 -0
- 5eg4_ligand_41_280_dock1/MCpath15.xyz +93 -0
- 5eg4_ligand_41_280_dock1/MCpath16.xyz +56 -0
- 5eg4_ligand_41_280_dock1/MCpath17.xyz +66 -0
- 5eg4_ligand_41_280_dock1/MCpath18.xyz +70 -0
- 5eg4_ligand_41_280_dock1/MCpath19.xyz +65 -0
- 5eg4_ligand_41_280_dock1/MCpath2.xyz +117 -0
- 5eg4_ligand_41_280_dock1/MCpath20.xyz +101 -0
- 5eg4_ligand_41_280_dock1/MCpath21.xyz +74 -0
- 5eg4_ligand_41_280_dock1/MCpath22.xyz +80 -0
- 5eg4_ligand_41_280_dock1/MCpath23.xyz +187 -0
- 5eg4_ligand_41_280_dock1/MCpath24.xyz +89 -0
- 5eg4_ligand_41_280_dock1/MCpath25.xyz +77 -0
- 5eg4_ligand_41_280_dock1/MCpath26.xyz +75 -0
- 5eg4_ligand_41_280_dock1/MCpath27.xyz +102 -0
- 5eg4_ligand_41_280_dock1/MCpath28.xyz +59 -0
- 5eg4_ligand_41_280_dock1/MCpath29.xyz +141 -0
- 5eg4_ligand_41_280_dock1/MCpath3.xyz +68 -0
- 5eg4_ligand_41_280_dock1/MCpath30.xyz +80 -0
- 5eg4_ligand_41_280_dock1/MCpath31.xyz +83 -0
- 5eg4_ligand_41_280_dock1/MCpath32.xyz +67 -0
- 5eg4_ligand_41_280_dock1/MCpath33.xyz +89 -0
- 5eg4_ligand_41_280_dock1/MCpath34.xyz +87 -0
- 5eg4_ligand_41_280_dock1/MCpath35.xyz +97 -0
- 5eg4_ligand_41_280_dock1/MCpath36.xyz +119 -0
- 5eg4_ligand_41_280_dock1/MCpath37.xyz +53 -0
- 5eg4_ligand_41_280_dock1/MCpath38.xyz +88 -0
- 5eg4_ligand_41_280_dock1/MCpath39.xyz +84 -0
- 5eg4_ligand_41_280_dock1/MCpath4.xyz +92 -0
- 5eg4_ligand_41_280_dock1/MCpath40.xyz +208 -0
- 5eg4_ligand_41_280_dock1/MCpath41.xyz +109 -0
- 5eg4_ligand_41_280_dock1/MCpath42.xyz +77 -0
- 5eg4_ligand_41_280_dock1/MCpath43.xyz +142 -0
- 5eg4_ligand_41_280_dock1/MCpath44.xyz +102 -0
- 5eg4_ligand_41_280_dock1/MCpath45.xyz +215 -0
- 5eg4_ligand_41_280_dock1/MCpath46.xyz +111 -0
- 5eg4_ligand_41_280_dock1/MCpath47.xyz +117 -0
- 5eg4_ligand_41_280_dock1/MCpath48.xyz +75 -0
- 5eg4_ligand_41_280_dock1/MCpath49.xyz +77 -0
- 5eg4_ligand_41_280_dock1/MCpath5.xyz +100 -0
- 5eg4_ligand_41_280_dock1/MCpath50.xyz +75 -0
- 5eg4_ligand_41_280_dock1/MCpath6.xyz +100 -0
- 5eg4_ligand_41_280_dock1/MCpath7.xyz +75 -0
- 5eg4_ligand_41_280_dock1/MCpath8.xyz +119 -0
.gitattributes
CHANGED
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@@ -5729,3 +5729,53 @@
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| 5729 |
4yxo_ligand_native_264/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5730 |
4yxo_ligand_native_264/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5731 |
4yxo_ligand_native_264/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5729 |
4yxo_ligand_native_264/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5730 |
4yxo_ligand_native_264/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5731 |
4yxo_ligand_native_264/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 5732 |
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5eg4_ligand_41_280_dock1/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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| 5733 |
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5eg4_ligand_41_280_dock1/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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| 5734 |
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5eg4_ligand_41_280_dock1/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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| 5735 |
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5eg4_ligand_41_280_dock1/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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| 5736 |
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5eg4_ligand_41_280_dock1/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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| 5737 |
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5eg4_ligand_41_280_dock1/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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| 5738 |
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5eg4_ligand_41_280_dock1/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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| 5739 |
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5eg4_ligand_41_280_dock1/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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| 5740 |
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5eg4_ligand_41_280_dock1/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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| 5741 |
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5eg4_ligand_41_280_dock1/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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| 5742 |
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5eg4_ligand_41_280_dock1/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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| 5743 |
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5eg4_ligand_41_280_dock1/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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| 5744 |
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5eg4_ligand_41_280_dock1/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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| 5745 |
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5eg4_ligand_41_280_dock1/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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| 5746 |
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5eg4_ligand_41_280_dock1/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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| 5747 |
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5eg4_ligand_41_280_dock1/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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| 5748 |
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5eg4_ligand_41_280_dock1/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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| 5749 |
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5eg4_ligand_41_280_dock1/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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| 5750 |
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5eg4_ligand_41_280_dock1/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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| 5751 |
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5eg4_ligand_41_280_dock1/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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| 5752 |
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5eg4_ligand_41_280_dock1/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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| 5753 |
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5eg4_ligand_41_280_dock1/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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| 5754 |
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5eg4_ligand_41_280_dock1/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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| 5755 |
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5eg4_ligand_41_280_dock1/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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| 5756 |
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5eg4_ligand_41_280_dock1/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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| 5757 |
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5eg4_ligand_41_280_dock1/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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| 5758 |
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5eg4_ligand_41_280_dock1/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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| 5759 |
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5eg4_ligand_41_280_dock1/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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| 5760 |
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5eg4_ligand_41_280_dock1/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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| 5761 |
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5eg4_ligand_41_280_dock1/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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| 5762 |
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5eg4_ligand_41_280_dock1/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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| 5763 |
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5eg4_ligand_41_280_dock1/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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| 5764 |
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5eg4_ligand_41_280_dock1/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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| 5765 |
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5eg4_ligand_41_280_dock1/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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| 5766 |
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5eg4_ligand_41_280_dock1/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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| 5767 |
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5eg4_ligand_41_280_dock1/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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| 5768 |
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5eg4_ligand_41_280_dock1/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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| 5769 |
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5eg4_ligand_41_280_dock1/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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| 5770 |
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5eg4_ligand_41_280_dock1/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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| 5771 |
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5eg4_ligand_41_280_dock1/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 5772 |
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5eg4_ligand_41_280_dock1/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 5773 |
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5eg4_ligand_41_280_dock1/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 5774 |
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5eg4_ligand_41_280_dock1/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 5775 |
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5eg4_ligand_41_280_dock1/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 5776 |
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5eg4_ligand_41_280_dock1/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 5777 |
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5eg4_ligand_41_280_dock1/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 5778 |
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5eg4_ligand_41_280_dock1/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 5779 |
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5eg4_ligand_41_280_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 5780 |
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5eg4_ligand_41_280_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 5781 |
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5eg4_ligand_41_280_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5eg4_ligand_41_280_dock1/MCpath1.xyz
ADDED
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@@ -0,0 +1,73 @@
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S 37.9444 31.1998 44.6348
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S 37.9290 31.1302 44.6275
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S 37.9172 31.0605 44.6207
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S 37.8342 31.0129 44.6121
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S 37.7049 30.9131 44.5840
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S 37.7567 30.9690 44.6077
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S 37.8081 31.0331 44.5708
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S 37.8439 31.0624 44.5394
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S 37.8431 31.0765 44.5835
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S 37.8175 31.0477 44.5737
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S 37.7340 30.8752 44.4619
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S 37.6551 30.8863 44.3697
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S 37.5316 30.9068 44.3186
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S 37.4543 30.8536 44.2822
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S 37.3942 30.7557 44.2646
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S 37.3658 30.7421 44.3296
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S 37.3314 30.7568 44.4008
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S 37.3443 30.7584 44.4501
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S 37.3865 30.7472 44.4371
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S 37.4735 30.7169 44.3867
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S 37.5567 30.7094 44.3303
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S 37.5697 30.7005 44.2920
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S 37.5623 30.7419 44.3244
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S 37.5514 30.7055 44.3667
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S 37.5060 30.6566 44.3785
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S 37.4274 30.6361 44.4107
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S 37.4387 30.5791 44.5087
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S 37.3440 30.4858 44.6099
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S 37.2616 30.3811 44.5922
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S 37.2650 30.2957 44.5120
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S 37.2618 30.3001 44.4120
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S 37.3130 30.2788 44.4019
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S 37.3074 30.2339 44.4513
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S 37.3531 30.1960 44.4075
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S 37.4052 30.0939 44.3279
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S 37.4036 30.0307 44.2744
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S 37.4602 29.9487 44.1970
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S 37.5259 29.7997 44.2428
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S 37.5700 29.6812 44.3119
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S 37.6043 29.6168 44.3683
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S 37.5670 29.5839 44.4280
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S 37.5577 29.4744 44.4350
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S 37.5796 29.3453 44.4457
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S 37.5714 29.2152 44.4972
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S 37.6339 29.2592 44.4522
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S 37.6855 29.3044 44.3473
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| 53 |
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S 37.7018 29.2632 44.2810
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| 54 |
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S 37.7076 29.2943 44.2200
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| 55 |
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S 37.6525 29.2921 44.1610
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| 56 |
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S 37.6407 29.2733 44.1035
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| 57 |
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S 37.5903 29.2230 44.0195
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| 58 |
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S 37.5473 29.1612 43.9628
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S 37.5465 29.0723 43.9215
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S 37.4951 29.0802 43.9114
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| 61 |
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S 37.5094 29.1504 43.8920
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S 37.5197 29.1227 43.8250
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| 63 |
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S 37.5337 29.0142 43.7296
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S 37.6038 28.9498 43.6503
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S 37.6816 28.9000 43.5436
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S 37.8036 28.8532 43.4751
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S 37.8058 28.8729 43.4275
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S 37.7705 28.8016 43.4054
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S 37.7806 28.6451 43.3205
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S 37.7604 28.5077 43.2870
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S 37.7593 28.4197 43.2942
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S 37.7423 28.3876 43.2745
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S 37.7681 28.3115 43.2422
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5eg4_ligand_41_280_dock1/MCpath10.xyz
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S 37.9405 31.0863 44.4297
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S 37.8131 31.0802 44.4651
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S 37.7338 31.1096 44.5363
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S 37.7099 31.0967 44.5738
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S 37.6708 31.0517 44.5800
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S 37.6743 31.0229 44.5185
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| 9 |
+
S 37.7368 31.0392 44.4142
|
| 10 |
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S 37.8025 31.0179 44.2884
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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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| 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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| 38 |
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| 39 |
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| 40 |
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| 50 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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S 37.3455 30.6642 44.9790
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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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S 37.6064 30.4796 44.5847
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| 73 |
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S 37.5412 30.4488 44.5558
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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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S 37.9368 28.3143 44.2349
|
5eg4_ligand_41_280_dock1/MCpath11.xyz
ADDED
|
@@ -0,0 +1,87 @@
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| 1 |
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85
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| 2 |
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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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| 31 |
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|
| 32 |
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S 37.3738 30.6522 44.3834
|
| 33 |
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S 37.3368 30.7327 44.4364
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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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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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|
| 87 |
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S 37.2633 28.3032 43.1294
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5eg4_ligand_41_280_dock1/MCpath12.xyz
ADDED
|
@@ -0,0 +1,74 @@
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| 1 |
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72
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| 2 |
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72
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| 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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| 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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5eg4_ligand_41_280_dock1/MCpath13.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
+
S 37.8051 31.2866 44.2890
|
| 4 |
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S 37.7872 31.2764 44.3163
|
| 5 |
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S 37.7770 31.2479 44.2842
|
| 6 |
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S 37.7229 31.2222 44.1976
|
| 7 |
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S 37.6967 31.2663 44.1443
|
| 8 |
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S 37.6917 31.3096 44.1426
|
| 9 |
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S 37.7106 31.3051 44.1531
|
| 10 |
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S 37.6919 31.3451 44.1412
|
| 11 |
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S 37.6335 31.3692 44.1658
|
| 12 |
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S 37.5985 31.4095 44.2093
|
| 13 |
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S 37.5459 31.4358 44.2658
|
| 14 |
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S 37.5447 31.4668 44.3762
|
| 15 |
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S 37.5599 31.5030 44.4566
|
| 16 |
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S 37.5948 31.4874 44.4364
|
| 17 |
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S 37.6217 31.4639 44.4009
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| 18 |
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S 37.6094 31.4203 44.4361
|
| 19 |
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S 37.6037 31.4666 44.4762
|
| 20 |
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S 37.6695 31.6099 44.5597
|
| 21 |
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S 37.6917 31.7087 44.5606
|
| 22 |
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S 37.6527 31.7904 44.6290
|
| 23 |
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S 37.5796 31.7866 44.6696
|
| 24 |
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S 37.5169 31.7860 44.6873
|
| 25 |
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S 37.4498 31.7140 44.6478
|
| 26 |
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S 37.4242 31.6885 44.5975
|
| 27 |
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S 37.4681 31.7654 44.6223
|
| 28 |
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S 37.4970 31.8225 44.6811
|
| 29 |
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S 37.4657 31.7681 44.7166
|
| 30 |
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S 37.3564 31.7172 44.7177
|
| 31 |
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S 37.2884 31.7178 44.6479
|
| 32 |
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S 37.2581 31.7439 44.6800
|
| 33 |
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S 37.2164 31.7118 44.6563
|
| 34 |
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S 37.3148 31.6483 44.6380
|
| 35 |
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S 37.3792 31.6235 44.6746
|
| 36 |
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S 37.4472 31.5864 44.7551
|
| 37 |
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S 37.5707 31.5022 44.7248
|
| 38 |
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S 37.6448 31.4185 44.7129
|
| 39 |
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S 37.7985 31.3371 44.7062
|
| 40 |
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S 37.9489 31.2884 44.6452
|
| 41 |
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S 37.9905 31.3004 44.5870
|
| 42 |
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S 37.9671 31.3488 44.5066
|
| 43 |
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S 37.9229 31.3630 44.4930
|
| 44 |
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S 37.7941 31.4225 44.5742
|
| 45 |
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S 37.7072 31.4366 44.6256
|
| 46 |
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S 37.6673 31.4692 44.6651
|
| 47 |
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S 37.7018 31.5723 44.6346
|
| 48 |
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S 37.7852 31.6256 44.6063
|
| 49 |
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S 37.8384 31.7121 44.5851
|
| 50 |
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S 37.9195 31.7629 44.6185
|
| 51 |
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S 37.9636 31.7558 44.6412
|
| 52 |
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S 37.9302 31.7136 44.6272
|
| 53 |
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S 37.9503 31.6336 44.5684
|
| 54 |
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S 38.0111 31.6207 44.5021
|
| 55 |
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S 37.9719 31.5913 44.5129
|
| 56 |
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S 37.9132 31.5544 44.5475
|
| 57 |
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S 37.8550 31.4658 44.5344
|
| 58 |
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S 37.8029 31.4608 44.5191
|
| 59 |
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S 37.6806 31.4454 44.4757
|
| 60 |
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S 37.5870 31.4618 44.4884
|
| 61 |
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S 37.4976 31.4327 44.4896
|
| 62 |
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S 37.4711 31.3322 44.4405
|
| 63 |
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S 37.4687 31.3293 44.4409
|
| 64 |
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S 37.4192 31.3907 44.3845
|
| 65 |
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S 37.3179 31.4353 44.3562
|
| 66 |
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S 37.1969 31.4591 44.3532
|
| 67 |
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S 37.1899 31.4769 44.3092
|
| 68 |
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S 37.1777 31.5036 44.2906
|
| 69 |
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S 37.1679 31.5869 44.3123
|
| 70 |
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S 37.1246 31.5706 44.2958
|
| 71 |
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S 37.0809 31.5805 44.3170
|
| 72 |
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S 36.8494 31.5322 44.3839
|
| 73 |
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S 36.5052 31.5009 44.4712
|
| 74 |
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S 36.1471 31.3329 44.4756
|
| 75 |
+
S 35.9732 31.2038 44.5076
|
5eg4_ligand_41_280_dock1/MCpath14.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
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S 37.7925 31.0540 44.6938
|
| 4 |
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S 37.7194 31.0572 44.6432
|
| 5 |
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S 37.6191 31.0434 44.5466
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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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S 37.5181 30.8266 44.6364
|
| 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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S 37.3084 30.4083 44.5110
|
| 64 |
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S 37.3984 30.4140 44.4555
|
| 65 |
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S 37.4012 30.4743 44.3724
|
| 66 |
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S 37.3762 30.4848 44.3535
|
| 67 |
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S 37.3926 30.4983 44.3829
|
| 68 |
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S 37.4155 30.4746 44.5054
|
| 69 |
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S 37.3788 30.4295 44.5698
|
| 70 |
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| 71 |
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| 72 |
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|
| 73 |
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S 37.2324 30.4794 44.6656
|
| 74 |
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S 37.2165 30.4799 44.7000
|
| 75 |
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S 37.2221 30.4720 44.7783
|
| 76 |
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S 37.2789 30.4396 44.7948
|
| 77 |
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S 37.3213 30.4265 44.7985
|
| 78 |
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S 37.3279 30.4105 44.7897
|
| 79 |
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S 37.3642 30.4314 44.7647
|
| 80 |
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S 37.3841 30.4442 44.7169
|
| 81 |
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S 37.4018 30.4378 44.6361
|
| 82 |
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S 37.4220 30.4221 44.6359
|
| 83 |
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S 37.5242 30.4163 44.7141
|
| 84 |
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S 37.5909 30.4220 44.7593
|
| 85 |
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S 37.6205 30.4514 44.7644
|
| 86 |
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S 37.6620 30.4452 44.7362
|
| 87 |
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S 37.7011 30.4419 44.6539
|
| 88 |
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S 37.6527 30.4767 44.6477
|
| 89 |
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S 37.6478 30.5040 44.6587
|
| 90 |
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S 37.7173 30.5300 44.6745
|
| 91 |
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S 37.7855 30.5745 44.6320
|
| 92 |
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S 37.8257 30.5921 44.5743
|
| 93 |
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S 37.7781 30.5412 44.4928
|
| 94 |
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S 37.6987 30.4722 44.3796
|
| 95 |
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S 37.5633 30.4401 44.3379
|
| 96 |
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S 37.4728 30.4022 44.3431
|
| 97 |
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S 37.4949 30.3496 44.2848
|
| 98 |
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S 37.5724 30.3564 44.2514
|
| 99 |
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S 37.5847 30.3946 44.3026
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| 100 |
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S 37.6278 30.4357 44.2942
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| 101 |
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S 37.7063 30.3777 44.2453
|
| 102 |
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|
| 103 |
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S 37.6924 30.1599 44.1474
|
| 104 |
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S 37.7351 29.8252 44.1417
|
| 105 |
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S 37.7067 29.4091 44.1404
|
| 106 |
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S 37.7099 28.9927 44.0922
|
| 107 |
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S 37.7144 28.7439 43.9693
|
| 108 |
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S 37.7016 28.5789 43.7595
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| 109 |
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S 37.7344 28.4226 43.6135
|
| 110 |
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S 37.7076 28.2584 43.5115
|
5eg4_ligand_41_280_dock1/MCpath15.xyz
ADDED
|
@@ -0,0 +1,93 @@
|
|
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|
| 1 |
+
91
|
| 2 |
+
91
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 37.6449 30.9368 44.5578
|
| 24 |
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S 37.6607 30.9472 44.5189
|
| 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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S 37.8414 31.0364 44.4069
|
| 32 |
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S 37.6703 31.0857 44.4334
|
| 33 |
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S 37.4876 31.0374 44.3854
|
| 34 |
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S 37.4170 31.0092 44.3224
|
| 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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S 37.5202 30.7556 43.1673
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 37.6498 30.8335 42.8458
|
| 48 |
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S 37.7271 30.7980 42.8198
|
| 49 |
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S 37.7766 30.7816 42.8584
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| 50 |
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| 51 |
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S 37.6826 30.7381 42.9455
|
| 52 |
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|
| 53 |
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|
| 54 |
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S 37.4048 30.7221 42.9299
|
| 55 |
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|
| 56 |
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S 37.2399 30.6388 42.7482
|
| 57 |
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S 37.2899 30.6396 42.6503
|
| 58 |
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S 37.3244 30.5812 42.5805
|
| 59 |
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S 37.4042 30.5275 42.5625
|
| 60 |
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S 37.4048 30.4243 42.5445
|
| 61 |
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S 37.4163 30.3339 42.5508
|
| 62 |
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S 37.4929 30.2836 42.5159
|
| 63 |
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S 37.5769 30.2243 42.4691
|
| 64 |
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S 37.6510 30.1503 42.4246
|
| 65 |
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S 37.7043 30.0751 42.4260
|
| 66 |
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S 37.6801 29.9752 42.4342
|
| 67 |
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S 37.6404 29.7913 42.4224
|
| 68 |
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S 37.6558 29.6316 42.4287
|
| 69 |
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S 37.7080 29.5729 42.4181
|
| 70 |
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S 37.6773 29.5408 42.3936
|
| 71 |
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S 37.5797 29.4909 42.3522
|
| 72 |
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S 37.5798 29.4309 42.2685
|
| 73 |
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S 37.5873 29.3942 42.2143
|
| 74 |
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S 37.4923 29.3284 42.1179
|
| 75 |
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S 37.4119 29.2292 42.0279
|
| 76 |
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S 37.3629 29.2175 42.0238
|
| 77 |
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S 37.3851 29.2196 42.0372
|
| 78 |
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S 37.4984 29.2083 42.0684
|
| 79 |
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S 37.5456 29.1811 42.0625
|
| 80 |
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S 37.6023 29.1515 42.0432
|
| 81 |
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S 37.6164 29.1758 42.0068
|
| 82 |
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S 37.6102 29.1768 42.0562
|
| 83 |
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S 37.5747 29.2381 42.0957
|
| 84 |
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S 37.5619 29.3145 42.1499
|
| 85 |
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S 37.5188 29.3146 42.1666
|
| 86 |
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S 37.4278 29.2321 42.1791
|
| 87 |
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S 37.2828 29.1632 42.2821
|
| 88 |
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S 37.2204 29.0209 42.3699
|
| 89 |
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S 37.1844 28.9110 42.5037
|
| 90 |
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S 37.2073 28.7765 42.5486
|
| 91 |
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S 37.1893 28.5706 42.6312
|
| 92 |
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S 37.2118 28.4017 42.8060
|
| 93 |
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S 37.2341 28.1977 42.9151
|
5eg4_ligand_41_280_dock1/MCpath16.xyz
ADDED
|
@@ -0,0 +1,56 @@
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| 1 |
+
54
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| 8 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 19 |
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| 20 |
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| 21 |
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S 37.6330 30.8361 44.1587
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| 22 |
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| 23 |
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S 37.7519 30.8428 44.1844
|
| 24 |
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S 37.7169 30.8075 44.2313
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| 25 |
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| 26 |
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| 27 |
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S 37.6246 30.6332 44.3340
|
| 28 |
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S 37.5490 30.5916 44.2754
|
| 29 |
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S 37.5762 30.5645 44.2629
|
| 30 |
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S 37.6900 30.5298 44.2315
|
| 31 |
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S 37.6458 30.4909 44.2457
|
| 32 |
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S 37.6132 30.4586 44.2979
|
| 33 |
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S 37.5768 30.4558 44.3770
|
| 34 |
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S 37.5599 30.4460 44.4470
|
| 35 |
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S 37.5661 30.4772 44.5747
|
| 36 |
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S 37.5314 30.5534 44.7099
|
| 37 |
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S 37.4688 30.5923 44.7777
|
| 38 |
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S 37.3953 30.6050 44.7819
|
| 39 |
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S 37.3764 30.5684 44.7393
|
| 40 |
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S 37.3855 30.4715 44.6791
|
| 41 |
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S 37.4212 30.4421 44.6004
|
| 42 |
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S 37.3607 30.4356 44.6387
|
| 43 |
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S 37.2739 30.4340 44.7345
|
| 44 |
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S 37.2871 30.3789 44.8219
|
| 45 |
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S 37.2951 30.3438 44.8040
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| 46 |
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S 37.2411 30.3157 44.7152
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| 47 |
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S 37.1496 30.2871 44.5796
|
| 48 |
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S 37.0181 30.3224 44.4430
|
| 49 |
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S 36.8592 30.3646 44.3221
|
| 50 |
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S 36.6567 30.4102 44.2156
|
| 51 |
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S 36.5695 30.4914 44.2542
|
| 52 |
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S 36.4130 30.5206 44.3065
|
| 53 |
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S 36.2822 30.5209 44.3358
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| 54 |
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S 36.2298 30.5381 44.2959
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| 55 |
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|
| 56 |
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S 36.1211 30.5756 44.2580
|
5eg4_ligand_41_280_dock1/MCpath17.xyz
ADDED
|
@@ -0,0 +1,66 @@
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|
| 1 |
+
64
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| 2 |
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64
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| 8 |
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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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S 37.4867 30.9114 44.5745
|
| 22 |
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|
| 23 |
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|
| 24 |
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S 37.3390 31.1018 44.4383
|
| 25 |
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S 37.3581 31.1123 44.2971
|
| 26 |
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|
| 27 |
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S 37.3763 31.1057 44.1527
|
| 28 |
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|
| 29 |
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S 37.3833 31.0560 44.1778
|
| 30 |
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|
| 31 |
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S 37.4314 30.9831 44.0930
|
| 32 |
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|
| 33 |
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S 37.3854 30.8664 44.1542
|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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S 37.5908 30.5532 44.4730
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| 39 |
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S 37.5709 30.4981 44.5518
|
| 40 |
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S 37.5294 30.4298 44.6094
|
| 41 |
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S 37.5154 30.3373 44.5926
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| 42 |
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|
| 43 |
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|
| 44 |
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| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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| 49 |
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S 37.4439 29.6533 44.5935
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| 50 |
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S 37.5013 29.5376 44.5557
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| 51 |
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S 37.5154 29.5183 44.5311
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| 52 |
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|
| 53 |
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S 37.5815 29.5989 44.4876
|
| 54 |
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S 37.5757 29.5842 44.5186
|
| 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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|
5eg4_ligand_41_280_dock1/MCpath18.xyz
ADDED
|
@@ -0,0 +1,70 @@
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|
| 1 |
+
68
|
| 2 |
+
68
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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S 37.5961 30.8764 44.2029
|
| 19 |
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S 37.6209 30.8980 44.2078
|
| 20 |
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|
| 21 |
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|
| 22 |
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S 37.6678 30.7684 44.1662
|
| 23 |
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S 37.6959 30.7531 44.2589
|
| 24 |
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S 37.6742 30.7800 44.3105
|
| 25 |
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S 37.6259 30.8264 44.3319
|
| 26 |
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S 37.6155 30.8114 44.3405
|
| 27 |
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S 37.6682 30.7787 44.4162
|
| 28 |
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S 37.6897 30.7167 44.4359
|
| 29 |
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S 37.6926 30.6380 44.4337
|
| 30 |
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S 37.6377 30.5746 44.4057
|
| 31 |
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S 37.5252 30.5474 44.4231
|
| 32 |
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S 37.4946 30.4933 44.5178
|
| 33 |
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S 37.5428 30.4928 44.6138
|
| 34 |
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S 37.5854 30.4500 44.6623
|
| 35 |
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S 37.6618 30.4736 44.7034
|
| 36 |
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S 37.6524 30.4712 44.6948
|
| 37 |
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S 37.5863 30.4547 44.7112
|
| 38 |
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S 37.5420 30.4946 44.7006
|
| 39 |
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S 37.5062 30.5219 44.5987
|
| 40 |
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S 37.4720 30.5182 44.5257
|
| 41 |
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S 37.4524 30.5606 44.5885
|
| 42 |
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S 37.4261 30.6275 44.6972
|
| 43 |
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S 37.3711 30.6495 44.7204
|
| 44 |
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S 37.3314 30.6561 44.7689
|
| 45 |
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S 37.3382 30.5813 44.7645
|
| 46 |
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S 37.3328 30.4871 44.8345
|
| 47 |
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S 37.3352 30.4381 44.8731
|
| 48 |
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S 37.2983 30.3725 44.8130
|
| 49 |
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S 37.3471 30.3142 44.7762
|
| 50 |
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S 37.3727 30.2671 44.7372
|
| 51 |
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S 37.4015 30.1812 44.6822
|
| 52 |
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S 37.4495 30.0063 44.6553
|
| 53 |
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S 37.5047 29.8258 44.6598
|
| 54 |
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S 37.5292 29.7295 44.6152
|
| 55 |
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S 37.6474 29.6428 44.5351
|
| 56 |
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S 37.7628 29.4973 44.5021
|
| 57 |
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S 37.8691 29.3565 44.5164
|
| 58 |
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S 37.8092 29.2521 44.5571
|
| 59 |
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S 37.7379 29.2098 44.4973
|
| 60 |
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S 37.7481 29.1321 44.4187
|
| 61 |
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S 37.7600 28.9978 44.3902
|
| 62 |
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S 37.7843 28.8822 44.3686
|
| 63 |
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S 37.8482 28.8285 44.4016
|
| 64 |
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S 37.8575 28.7619 44.3685
|
| 65 |
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S 37.8662 28.7058 44.3075
|
| 66 |
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S 37.8638 28.6032 44.3048
|
| 67 |
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S 37.8408 28.4845 44.2889
|
| 68 |
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S 37.8982 28.4097 44.1725
|
| 69 |
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S 37.9092 28.3559 44.1082
|
| 70 |
+
S 37.9411 28.2804 44.0229
|
5eg4_ligand_41_280_dock1/MCpath19.xyz
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
63
|
| 2 |
+
63
|
| 3 |
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S 37.7338 31.2402 44.4612
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| 4 |
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S 37.7401 31.2219 44.4405
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| 5 |
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S 37.7455 31.2503 44.4340
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| 6 |
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S 37.7567 31.2778 44.3833
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| 7 |
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S 37.7257 31.3179 44.3586
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| 8 |
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S 37.7076 31.3022 44.3295
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| 9 |
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S 37.7182 31.2785 44.2940
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| 10 |
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S 37.6926 31.2601 44.3657
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| 11 |
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S 37.6641 31.2297 44.4317
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| 12 |
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S 37.5676 31.1732 44.4661
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| 13 |
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S 37.5403 31.1075 44.4862
|
| 14 |
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S 37.6023 31.0204 44.5222
|
| 15 |
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S 37.6950 30.9736 44.5197
|
| 16 |
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S 37.7440 30.9311 44.5217
|
| 17 |
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S 37.7665 30.9069 44.4679
|
| 18 |
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S 37.7205 30.8554 44.3696
|
| 19 |
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S 37.6125 30.8057 44.2524
|
| 20 |
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S 37.4963 30.6914 44.2751
|
| 21 |
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S 37.3881 30.6008 44.2838
|
| 22 |
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S 37.2919 30.5741 44.3132
|
| 23 |
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S 37.2415 30.5099 44.3473
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| 24 |
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S 37.1624 30.4858 44.3937
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| 25 |
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S 37.1521 30.5523 44.3262
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| 26 |
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S 37.1977 30.5223 44.2107
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| 27 |
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S 37.2640 30.5218 44.2172
|
| 28 |
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S 37.3876 30.5270 44.2366
|
| 29 |
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S 37.4665 30.5911 44.2431
|
| 30 |
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S 37.5521 30.6622 44.2634
|
| 31 |
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S 37.6469 30.7057 44.2216
|
| 32 |
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S 37.7145 30.6137 44.2711
|
| 33 |
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S 37.7744 30.5591 44.2974
|
| 34 |
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S 37.8113 30.5040 44.3804
|
| 35 |
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S 37.7792 30.5220 44.5214
|
| 36 |
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S 37.7536 30.4376 44.5542
|
| 37 |
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S 37.6892 30.3439 44.5648
|
| 38 |
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S 37.6552 30.2604 44.6016
|
| 39 |
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S 37.6417 30.1001 44.6052
|
| 40 |
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S 37.5932 29.9918 44.6343
|
| 41 |
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S 37.6089 29.9079 44.6900
|
| 42 |
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S 37.6315 29.8565 44.7365
|
| 43 |
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S 37.6161 29.8028 44.7299
|
| 44 |
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S 37.5930 29.7293 44.7262
|
| 45 |
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S 37.6564 29.7315 44.7010
|
| 46 |
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S 37.7457 29.7193 44.6166
|
| 47 |
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S 37.7439 29.7080 44.6017
|
| 48 |
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S 37.7860 29.6933 44.5631
|
| 49 |
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S 37.8701 29.6054 44.5099
|
| 50 |
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S 37.9243 29.5217 44.5303
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| 51 |
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S 37.9004 29.4639 44.6069
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| 52 |
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S 37.8038 29.3631 44.6864
|
| 53 |
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S 37.7547 29.2631 44.7204
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| 54 |
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S 37.7381 29.2880 44.7043
|
| 55 |
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S 37.7027 29.2697 44.7055
|
| 56 |
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S 37.6563 29.2181 44.6496
|
| 57 |
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S 37.6482 29.1234 44.5635
|
| 58 |
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S 37.6508 29.0648 44.4523
|
| 59 |
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S 37.6913 29.0233 44.4417
|
| 60 |
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S 37.7021 28.9762 44.4705
|
| 61 |
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| 62 |
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| 63 |
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| 64 |
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|
| 65 |
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S 37.8554 28.3116 44.5136
|
5eg4_ligand_41_280_dock1/MCpath2.xyz
ADDED
|
@@ -0,0 +1,117 @@
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|
| 1 |
+
115
|
| 2 |
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115
|
| 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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| 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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| 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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| 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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| 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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| 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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| 82 |
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| 83 |
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| 84 |
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| 85 |
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S 37.4653 30.0467 42.7170
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| 86 |
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| 87 |
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| 88 |
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S 37.6440 29.8643 43.0396
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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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| 96 |
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| 97 |
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| 98 |
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| 99 |
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S 37.7277 28.9381 43.3387
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| 100 |
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S 37.7548 29.0049 43.3585
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| 101 |
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S 37.7274 29.0607 43.3183
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| 102 |
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S 37.7094 29.1371 43.3146
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| 103 |
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S 37.6494 29.2179 43.2303
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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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| 116 |
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| 117 |
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|
5eg4_ligand_41_280_dock1/MCpath20.xyz
ADDED
|
@@ -0,0 +1,101 @@
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|
| 1 |
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99
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| 2 |
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99
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| 4 |
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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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| 25 |
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| 27 |
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| 28 |
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| 29 |
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S 37.6396 31.1196 44.4251
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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|
| 38 |
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S 37.3122 30.6074 44.7090
|
| 39 |
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S 37.2888 30.5474 44.7467
|
| 40 |
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S 37.2802 30.4934 44.7387
|
| 41 |
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S 37.2523 30.4421 44.7970
|
| 42 |
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S 37.2430 30.4759 44.8999
|
| 43 |
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S 37.2236 30.5507 44.9483
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| 44 |
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S 37.1775 30.6389 44.8526
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| 45 |
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S 37.1502 30.7130 44.7749
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| 46 |
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S 37.1400 30.7692 44.7325
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| 47 |
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| 48 |
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S 37.3191 30.7878 44.7118
|
| 49 |
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S 37.3523 30.7671 44.7401
|
| 50 |
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S 37.3821 30.7137 44.6978
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| 51 |
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S 37.3420 30.6273 44.6256
|
| 52 |
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|
| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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S 37.2309 30.2865 44.4244
|
| 57 |
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|
| 58 |
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| 59 |
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|
| 60 |
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| 61 |
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| 62 |
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S 37.3945 29.6304 44.2685
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| 63 |
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| 64 |
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S 37.4411 29.2326 44.1118
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| 65 |
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S 37.4383 29.2049 44.0436
|
| 66 |
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S 37.4831 29.2880 44.0060
|
| 67 |
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S 37.5005 29.3659 43.9454
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| 68 |
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S 37.4834 29.4040 43.8706
|
| 69 |
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S 37.4885 29.3661 43.7525
|
| 70 |
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S 37.4830 29.3685 43.5977
|
| 71 |
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S 37.5450 29.3794 43.4067
|
| 72 |
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S 37.6896 29.3481 43.1924
|
| 73 |
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S 37.7225 29.2842 42.9095
|
| 74 |
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S 37.6619 29.3388 42.7099
|
| 75 |
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S 37.5682 29.4302 42.4990
|
| 76 |
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S 37.4658 29.5049 42.3534
|
| 77 |
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S 37.4262 29.5532 42.2754
|
| 78 |
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S 37.3734 29.5696 42.1875
|
| 79 |
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S 37.3475 29.5778 42.0587
|
| 80 |
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S 37.2704 29.6756 42.0321
|
| 81 |
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S 37.2163 29.7454 42.0956
|
| 82 |
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S 37.2456 29.7207 42.2154
|
| 83 |
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S 37.2600 29.7258 42.3309
|
| 84 |
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S 37.2415 29.7157 42.3552
|
| 85 |
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S 37.2472 29.6461 42.3228
|
| 86 |
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S 37.1797 29.6371 42.2370
|
| 87 |
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S 37.1340 29.6129 42.2175
|
| 88 |
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S 37.0605 29.6017 42.1999
|
| 89 |
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S 36.9896 29.6238 42.1550
|
| 90 |
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S 36.8709 29.6230 42.1415
|
| 91 |
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S 36.7721 29.5951 42.2157
|
| 92 |
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S 36.7503 29.5887 42.2165
|
| 93 |
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S 36.7246 29.5784 42.2215
|
| 94 |
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S 36.7597 29.5933 42.2366
|
| 95 |
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S 36.7969 29.5933 42.3049
|
| 96 |
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S 36.6660 29.5548 42.3737
|
| 97 |
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S 36.4805 29.6260 42.3480
|
| 98 |
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S 36.3604 29.6946 42.4232
|
| 99 |
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S 36.2683 29.6609 42.5098
|
| 100 |
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S 36.1610 29.6435 42.5641
|
| 101 |
+
S 36.0761 29.6445 42.6277
|
5eg4_ligand_41_280_dock1/MCpath21.xyz
ADDED
|
@@ -0,0 +1,74 @@
|
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|
| 1 |
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72
|
| 2 |
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72
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| 3 |
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| 4 |
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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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S 37.6903 31.0767 44.4460
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| 20 |
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|
| 21 |
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S 37.7704 31.1244 44.4148
|
| 22 |
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S 37.7416 31.0474 44.4064
|
| 23 |
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S 37.6430 31.0380 44.3581
|
| 24 |
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S 37.5099 31.0162 44.3110
|
| 25 |
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S 37.4469 31.0034 44.2683
|
| 26 |
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S 37.4338 30.9355 44.2607
|
| 27 |
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|
| 28 |
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S 37.4172 30.8274 44.3047
|
| 29 |
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S 37.3864 30.8059 44.4038
|
| 30 |
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S 37.4993 30.7332 44.5097
|
| 31 |
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S 37.6420 30.6521 44.5817
|
| 32 |
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S 37.7074 30.5376 44.6050
|
| 33 |
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S 37.6609 30.4484 44.6316
|
| 34 |
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S 37.6175 30.4065 44.6323
|
| 35 |
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S 37.6034 30.3667 44.6335
|
| 36 |
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S 37.5845 30.3801 44.7460
|
| 37 |
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S 37.5559 30.3916 44.7991
|
| 38 |
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S 37.5576 30.3535 44.8443
|
| 39 |
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S 37.5352 30.3365 44.8366
|
| 40 |
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S 37.5500 30.3410 44.8447
|
| 41 |
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S 37.5089 30.3522 44.8184
|
| 42 |
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S 37.4903 30.4518 44.8097
|
| 43 |
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S 37.4327 30.5363 44.7659
|
| 44 |
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S 37.4073 30.6188 44.6688
|
| 45 |
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S 37.3832 30.6189 44.6067
|
| 46 |
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S 37.3525 30.5957 44.4953
|
| 47 |
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S 37.3153 30.5814 44.4097
|
| 48 |
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S 37.3374 30.5619 44.3513
|
| 49 |
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S 37.4112 30.5840 44.3214
|
| 50 |
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S 37.4313 30.6211 44.2345
|
| 51 |
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S 37.4864 30.5980 44.1102
|
| 52 |
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S 37.5606 30.5727 44.0853
|
| 53 |
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S 37.6207 30.5443 44.1438
|
| 54 |
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S 37.6466 30.5014 44.2331
|
| 55 |
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S 37.6627 30.4033 44.2702
|
| 56 |
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S 37.6522 30.3734 44.2724
|
| 57 |
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S 37.6238 30.3228 44.2842
|
| 58 |
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S 37.6249 30.2833 44.3713
|
| 59 |
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S 37.6164 30.2683 44.4171
|
| 60 |
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|
| 61 |
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|
| 62 |
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S 37.5910 29.8350 44.5166
|
| 63 |
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S 37.5737 29.6893 44.5298
|
| 64 |
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S 37.5785 29.4990 44.5166
|
| 65 |
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S 37.6539 29.2983 44.4727
|
| 66 |
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|
| 67 |
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S 37.8222 29.1818 44.3906
|
| 68 |
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S 37.7714 29.1606 44.3706
|
| 69 |
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S 37.7869 29.0928 44.3711
|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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S 37.9101 28.5552 44.3627
|
| 74 |
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S 37.8280 28.2982 44.3661
|
5eg4_ligand_41_280_dock1/MCpath22.xyz
ADDED
|
@@ -0,0 +1,80 @@
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| 1 |
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78
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| 2 |
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78
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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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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 37.7090 30.5905 44.5775
|
| 34 |
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S 37.7076 30.5584 44.5568
|
| 35 |
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S 37.6482 30.5029 44.5281
|
| 36 |
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S 37.6380 30.5305 44.5377
|
| 37 |
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S 37.6568 30.5299 44.5108
|
| 38 |
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S 37.6286 30.5723 44.5057
|
| 39 |
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S 37.5636 30.6629 44.5398
|
| 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 37.6291 30.7114 44.4715
|
| 45 |
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S 37.5786 30.7358 44.5475
|
| 46 |
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S 37.4751 30.6763 44.6684
|
| 47 |
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S 37.4034 30.5559 44.7739
|
| 48 |
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S 37.4195 30.4609 44.8382
|
| 49 |
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S 37.5032 30.3585 44.8758
|
| 50 |
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S 37.4529 30.2729 44.8654
|
| 51 |
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S 37.4517 30.1474 44.7958
|
| 52 |
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S 37.5343 30.0356 44.6228
|
| 53 |
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S 37.6022 29.8609 44.5928
|
| 54 |
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S 37.6389 29.6524 44.5327
|
| 55 |
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S 37.6400 29.4239 44.4174
|
| 56 |
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S 37.6255 29.2337 44.3558
|
| 57 |
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S 37.6969 29.1284 44.3357
|
| 58 |
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S 37.7917 29.0674 44.3217
|
| 59 |
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S 37.8127 29.0648 44.3556
|
| 60 |
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S 37.8197 29.0971 44.4061
|
| 61 |
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S 37.8370 29.2276 44.4661
|
| 62 |
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S 37.8169 29.3093 44.4865
|
| 63 |
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S 37.7212 29.2823 44.4837
|
| 64 |
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S 37.6531 29.3226 44.5388
|
| 65 |
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S 37.6322 29.2977 44.5375
|
| 66 |
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S 37.6751 29.2792 44.5755
|
| 67 |
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S 37.7207 29.2874 44.5907
|
| 68 |
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S 37.7294 29.2812 44.6416
|
| 69 |
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S 37.7291 29.2851 44.6740
|
| 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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S 37.5579 28.8761 44.7301
|
| 75 |
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S 37.5252 28.7810 44.6901
|
| 76 |
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S 37.5091 28.6619 44.6210
|
| 77 |
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S 37.5412 28.5620 44.5448
|
| 78 |
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S 37.4921 28.4808 44.4643
|
| 79 |
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|
| 80 |
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S 37.3374 28.2595 44.3047
|
5eg4_ligand_41_280_dock1/MCpath23.xyz
ADDED
|
@@ -0,0 +1,187 @@
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|
| 1 |
+
185
|
| 2 |
+
185
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 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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| 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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| 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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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 99 |
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| 101 |
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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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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 154 |
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| 158 |
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| 159 |
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| 160 |
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| 163 |
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| 164 |
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| 165 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 174 |
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| 175 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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|
| 187 |
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|
5eg4_ligand_41_280_dock1/MCpath24.xyz
ADDED
|
@@ -0,0 +1,89 @@
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|
| 1 |
+
87
|
| 2 |
+
87
|
| 3 |
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S 37.6591 31.0826 44.4716
|
| 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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S 37.5397 31.0180 44.5357
|
| 18 |
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S 37.5313 30.9399 44.4932
|
| 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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S 37.4409 30.5040 44.3371
|
| 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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S 38.8354 28.8556 44.7497
|
| 65 |
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|
| 66 |
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S 38.8636 28.6075 44.8085
|
| 67 |
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|
| 68 |
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|
| 69 |
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S 39.0006 28.0395 44.8494
|
| 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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S 38.7676 27.7676 44.7204
|
| 75 |
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S 38.6032 27.6902 44.6768
|
| 76 |
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S 38.4064 27.5425 44.6507
|
| 77 |
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S 38.2822 27.4549 44.6104
|
| 78 |
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S 38.2615 27.3542 44.5585
|
| 79 |
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S 38.2407 27.3163 44.5727
|
| 80 |
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S 38.3949 27.3856 44.5656
|
| 81 |
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S 38.4823 27.4253 44.5474
|
| 82 |
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S 38.5453 27.4597 44.5692
|
| 83 |
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S 38.5386 27.5363 44.5594
|
| 84 |
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S 38.5451 27.5535 44.4208
|
| 85 |
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S 38.5834 27.5683 44.3667
|
| 86 |
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S 38.5992 27.5528 44.3902
|
| 87 |
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S 38.5854 27.5149 44.3847
|
| 88 |
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S 38.6484 27.3835 44.3485
|
| 89 |
+
S 38.7592 27.2627 44.3387
|
5eg4_ligand_41_280_dock1/MCpath25.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
|
| 2 |
+
75
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| 3 |
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| 4 |
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| 5 |
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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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| 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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5eg4_ligand_41_280_dock1/MCpath26.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
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| 2 |
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73
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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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| 41 |
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| 42 |
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| 43 |
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| 44 |
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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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| 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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5eg4_ligand_41_280_dock1/MCpath27.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
+
100
|
| 2 |
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100
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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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S 37.5124 30.5310 44.6366
|
| 40 |
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S 37.5117 30.4652 44.5807
|
| 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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S 37.6949 30.3926 44.8117
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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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S 37.4100 30.4594 44.2465
|
| 56 |
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S 37.3702 30.4472 44.1521
|
| 57 |
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| 58 |
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| 67 |
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| 70 |
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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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| 101 |
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| 102 |
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5eg4_ligand_41_280_dock1/MCpath28.xyz
ADDED
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@@ -0,0 +1,59 @@
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| 1 |
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57
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| 27 |
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| 28 |
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| 40 |
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| 41 |
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| 44 |
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| 48 |
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5eg4_ligand_41_280_dock1/MCpath29.xyz
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
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139
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| 140 |
+
S 38.1321 28.0916 40.6132
|
| 141 |
+
S 38.0534 28.0825 40.5871
|
5eg4_ligand_41_280_dock1/MCpath3.xyz
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
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66
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| 2 |
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66
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| 4 |
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| 6 |
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| 8 |
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| 9 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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S 37.6955 30.8229 44.4757
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| 34 |
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S 37.6633 30.7245 44.5814
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| 35 |
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| 36 |
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S 37.6333 30.5875 44.6813
|
| 37 |
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S 37.5980 30.5044 44.6605
|
| 38 |
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S 37.5782 30.4054 44.6425
|
| 39 |
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S 37.5872 30.3082 44.5548
|
| 40 |
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S 37.5480 30.3008 44.5845
|
| 41 |
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S 37.5254 30.2483 44.6382
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| 42 |
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S 37.5279 30.1504 44.6628
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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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S 37.8352 29.3301 44.6957
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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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S 37.7390 28.2266 44.4092
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5eg4_ligand_41_280_dock1/MCpath30.xyz
ADDED
|
@@ -0,0 +1,80 @@
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| 1 |
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78
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| 2 |
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78
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 21 |
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| 29 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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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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| 80 |
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5eg4_ligand_41_280_dock1/MCpath31.xyz
ADDED
|
@@ -0,0 +1,83 @@
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| 1 |
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81
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| 2 |
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81
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| 8 |
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| 18 |
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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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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 48 |
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| 81 |
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|
| 82 |
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S 37.3691 28.4218 42.1384
|
| 83 |
+
S 37.2837 28.3160 42.1156
|
5eg4_ligand_41_280_dock1/MCpath32.xyz
ADDED
|
@@ -0,0 +1,67 @@
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| 1 |
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65
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| 2 |
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65
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| 8 |
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| 13 |
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| 14 |
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| 15 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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S 37.5162 30.7740 44.5505
|
| 34 |
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S 37.5133 30.6337 44.4758
|
| 35 |
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| 36 |
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S 37.4663 30.4491 44.3432
|
| 37 |
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S 37.4709 30.3971 44.2818
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| 38 |
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S 37.4760 30.2981 44.2266
|
| 39 |
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S 37.5012 30.2434 44.2183
|
| 40 |
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S 37.4531 30.1456 44.2236
|
| 41 |
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S 37.4490 30.1228 44.2420
|
| 42 |
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S 37.4297 30.1404 44.2455
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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S 37.3835 29.7550 44.2208
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| 50 |
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S 37.3856 29.5069 44.2584
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| 51 |
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S 37.3829 29.2841 44.3098
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| 52 |
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S 37.3973 29.1756 44.3475
|
| 53 |
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S 37.4105 29.0547 44.3453
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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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S 37.7540 28.3168 44.3706
|
5eg4_ligand_41_280_dock1/MCpath33.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
+
87
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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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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| 48 |
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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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S 37.6616 30.4485 44.4847
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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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S 37.4195 29.8514 44.6147
|
| 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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|
5eg4_ligand_41_280_dock1/MCpath34.xyz
ADDED
|
@@ -0,0 +1,87 @@
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| 1 |
+
85
|
| 2 |
+
85
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 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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| 42 |
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| 43 |
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| 48 |
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| 50 |
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| 53 |
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| 54 |
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| 62 |
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|
| 63 |
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| 64 |
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S 37.3613 28.6907 42.9624
|
| 65 |
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S 37.4591 28.6488 42.8502
|
| 66 |
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S 37.5568 28.6097 42.8062
|
| 67 |
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S 37.6060 28.5204 42.8970
|
| 68 |
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S 37.6733 28.5558 42.9771
|
| 69 |
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S 37.7444 28.6837 42.9864
|
| 70 |
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S 37.7936 28.7794 42.8784
|
| 71 |
+
S 37.7778 28.8065 42.7607
|
| 72 |
+
S 37.7764 28.8321 42.7085
|
| 73 |
+
S 37.8125 28.8770 42.5738
|
| 74 |
+
S 37.8039 28.8495 42.4560
|
| 75 |
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S 37.7821 28.7710 42.3872
|
| 76 |
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S 37.7512 28.7513 42.2909
|
| 77 |
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S 37.7668 28.7431 42.1926
|
| 78 |
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S 37.7252 28.7508 42.1467
|
| 79 |
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S 37.6787 28.7610 42.1337
|
| 80 |
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S 37.6652 28.7218 42.1786
|
| 81 |
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S 37.6557 28.6913 42.2298
|
| 82 |
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S 37.6740 28.6107 42.2030
|
| 83 |
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S 37.6359 28.5070 42.0946
|
| 84 |
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S 37.6029 28.4427 42.0355
|
| 85 |
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S 37.6533 28.3951 41.9996
|
| 86 |
+
S 37.6325 28.3329 41.9713
|
| 87 |
+
S 37.6289 28.2839 41.9317
|
5eg4_ligand_41_280_dock1/MCpath35.xyz
ADDED
|
@@ -0,0 +1,97 @@
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|
| 1 |
+
95
|
| 2 |
+
95
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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S 37.8004 30.6637 43.8511
|
| 15 |
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|
| 16 |
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S 37.6292 30.6411 43.8972
|
| 17 |
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S 37.5507 30.6313 43.8700
|
| 18 |
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S 37.5665 30.6388 43.8537
|
| 19 |
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S 37.6020 30.6537 43.8503
|
| 20 |
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S 37.7547 30.6035 43.8030
|
| 21 |
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S 37.8785 30.6004 43.7370
|
| 22 |
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S 37.9211 30.5657 43.7390
|
| 23 |
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S 37.8366 30.5836 43.7647
|
| 24 |
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S 37.7707 30.5832 43.7126
|
| 25 |
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|
| 26 |
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S 37.7218 30.6720 43.6118
|
| 27 |
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S 37.7113 30.6748 43.5956
|
| 28 |
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S 37.6559 30.6851 43.5292
|
| 29 |
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S 37.6530 30.6474 43.4827
|
| 30 |
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S 37.6558 30.6107 43.4748
|
| 31 |
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S 37.6342 30.5392 43.4192
|
| 32 |
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S 37.6103 30.5271 43.3873
|
| 33 |
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S 37.4964 30.5003 43.4668
|
| 34 |
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S 37.3977 30.3848 43.4874
|
| 35 |
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S 37.3204 30.3317 43.4671
|
| 36 |
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S 37.2334 30.4012 43.4682
|
| 37 |
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S 37.1929 30.4873 43.4420
|
| 38 |
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S 37.1690 30.5332 43.4529
|
| 39 |
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S 37.1497 30.5926 43.4443
|
| 40 |
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S 37.1477 30.6816 43.4496
|
| 41 |
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S 37.1767 30.7507 43.4898
|
| 42 |
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S 37.2117 30.7638 43.5411
|
| 43 |
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S 37.2075 30.7799 43.5533
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 37.2266 30.6775 43.4525
|
| 48 |
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S 37.3488 30.6529 43.4519
|
| 49 |
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S 37.4234 30.7105 43.4177
|
| 50 |
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S 37.4963 30.7090 43.3850
|
| 51 |
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S 37.5571 30.6989 43.3657
|
| 52 |
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S 37.5685 30.6990 43.3005
|
| 53 |
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S 37.5945 30.6765 43.2569
|
| 54 |
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S 37.6650 30.6146 43.3020
|
| 55 |
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S 37.7217 30.6228 43.3655
|
| 56 |
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S 37.7828 30.6101 43.4182
|
| 57 |
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S 37.7855 30.5969 43.4537
|
| 58 |
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S 37.7748 30.5639 43.4924
|
| 59 |
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|
| 60 |
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S 37.5776 30.7497 43.3944
|
| 61 |
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S 37.4689 30.8272 43.2803
|
| 62 |
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S 37.3891 30.7732 43.2383
|
| 63 |
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S 37.3919 30.6861 43.2181
|
| 64 |
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S 37.4505 30.6273 43.2153
|
| 65 |
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S 37.4429 30.5688 43.1632
|
| 66 |
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S 37.4425 30.4353 43.1555
|
| 67 |
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S 37.5258 30.3710 43.1390
|
| 68 |
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S 37.5981 30.3089 43.1495
|
| 69 |
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S 37.5763 30.2972 43.2032
|
| 70 |
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S 37.5540 30.3490 43.2469
|
| 71 |
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S 37.5412 30.4264 43.2858
|
| 72 |
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S 37.4960 30.4736 43.3233
|
| 73 |
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S 37.4394 30.4958 43.3656
|
| 74 |
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S 37.4354 30.4874 43.4123
|
| 75 |
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S 37.4147 30.4652 43.4366
|
| 76 |
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S 37.4212 30.4065 43.4109
|
| 77 |
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S 37.4302 30.3846 43.3816
|
| 78 |
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S 37.5016 30.4245 43.4749
|
| 79 |
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S 37.5649 30.4502 43.5294
|
| 80 |
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S 37.6288 30.4734 43.5152
|
| 81 |
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S 37.6572 30.5057 43.4813
|
| 82 |
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S 37.7082 30.5682 43.4624
|
| 83 |
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S 37.7373 30.5589 43.4403
|
| 84 |
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S 37.7538 30.5808 43.4235
|
| 85 |
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S 37.8014 30.5906 43.4506
|
| 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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S 37.6121 29.4169 43.3207
|
| 92 |
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S 37.5578 29.0288 43.3040
|
| 93 |
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S 37.5077 28.7448 43.3160
|
| 94 |
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| 95 |
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|
| 96 |
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S 37.4007 28.3433 43.2562
|
| 97 |
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S 37.3719 28.2476 43.2750
|
5eg4_ligand_41_280_dock1/MCpath36.xyz
ADDED
|
@@ -0,0 +1,119 @@
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|
| 1 |
+
117
|
| 2 |
+
117
|
| 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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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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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 38.8848 28.3852 44.1872
|
| 86 |
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S 38.9924 28.3242 44.2626
|
| 87 |
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S 39.0891 28.2931 44.3901
|
| 88 |
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S 39.1449 28.2149 44.4170
|
| 89 |
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S 39.1837 28.2363 44.3824
|
| 90 |
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S 39.2169 28.2179 44.3839
|
| 91 |
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S 39.2056 28.1988 44.4063
|
| 92 |
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S 39.1262 28.2391 44.4283
|
| 93 |
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S 39.1600 28.2690 44.4958
|
| 94 |
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S 39.1864 28.3094 44.5423
|
| 95 |
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|
| 96 |
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S 39.0984 28.3557 44.5987
|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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S 39.6510 28.2370 44.4734
|
| 101 |
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S 39.6961 28.1651 44.4517
|
| 102 |
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S 39.7177 28.0575 44.4540
|
| 103 |
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S 39.7947 27.8956 44.5231
|
| 104 |
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S 39.8385 27.7984 44.5075
|
| 105 |
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S 39.8749 27.6848 44.5283
|
| 106 |
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S 39.9140 27.5732 44.5567
|
| 107 |
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S 39.9602 27.4245 44.5761
|
| 108 |
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S 40.0476 27.2363 44.6595
|
| 109 |
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S 40.0379 27.1080 44.6240
|
| 110 |
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S 40.0895 27.0635 44.6298
|
| 111 |
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S 40.1725 27.0125 44.7041
|
| 112 |
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S 40.2624 26.9907 44.6682
|
| 113 |
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S 40.3342 27.0227 44.5632
|
| 114 |
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S 40.3833 26.9766 44.5584
|
| 115 |
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S 40.3757 26.8833 44.5554
|
| 116 |
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S 40.3848 26.7657 44.5980
|
| 117 |
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S 40.3587 26.6331 44.5909
|
| 118 |
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S 40.3668 26.5026 44.5160
|
| 119 |
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S 40.3766 26.3547 44.4074
|
5eg4_ligand_41_280_dock1/MCpath37.xyz
ADDED
|
@@ -0,0 +1,53 @@
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|
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|
| 1 |
+
51
|
| 2 |
+
51
|
| 3 |
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S 37.7141 31.2844 44.2996
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| 4 |
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S 37.7159 31.1857 44.2805
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| 5 |
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S 37.6934 31.1259 44.2878
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| 6 |
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S 37.6471 31.0984 44.3118
|
| 7 |
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S 37.6277 31.0532 44.3359
|
| 8 |
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S 37.6173 31.0607 44.3444
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| 9 |
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S 37.6058 31.1027 44.3451
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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 37.5764 30.9452 44.2205
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| 14 |
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S 37.5895 30.9171 44.1823
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| 15 |
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S 37.5458 30.8961 44.1921
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| 16 |
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S 37.4601 30.8213 44.2768
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| 17 |
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S 37.4137 30.7938 44.3524
|
| 18 |
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S 37.4667 30.8415 44.3787
|
| 19 |
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S 37.4926 30.8694 44.3192
|
| 20 |
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S 37.5598 30.8551 44.2581
|
| 21 |
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S 37.6046 30.8058 44.2850
|
| 22 |
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S 37.6392 30.8636 44.2938
|
| 23 |
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S 37.6871 30.9560 44.3448
|
| 24 |
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S 37.6608 31.0113 44.3255
|
| 25 |
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S 37.6438 30.9721 44.3087
|
| 26 |
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S 37.6144 30.8538 44.3951
|
| 27 |
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S 37.6713 30.8111 44.4312
|
| 28 |
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S 37.7238 30.7473 44.5084
|
| 29 |
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S 37.7138 30.8079 44.5294
|
| 30 |
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S 37.6783 30.9165 44.5619
|
| 31 |
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S 37.7065 30.9902 44.5440
|
| 32 |
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S 37.7019 30.9921 44.5080
|
| 33 |
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S 37.7049 30.9244 44.4142
|
| 34 |
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S 37.7217 30.8916 44.3659
|
| 35 |
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S 37.7109 30.8749 44.4191
|
| 36 |
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S 37.6399 30.8822 44.5023
|
| 37 |
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S 37.6259 30.8762 44.5257
|
| 38 |
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S 37.6439 30.8518 44.5471
|
| 39 |
+
S 37.6666 30.7917 44.4937
|
| 40 |
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S 37.6341 30.6906 44.4185
|
| 41 |
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S 37.6499 30.7317 44.4038
|
| 42 |
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S 37.6337 30.7422 44.4398
|
| 43 |
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S 37.6204 30.7632 44.5135
|
| 44 |
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S 37.5623 30.7406 44.4753
|
| 45 |
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S 37.5726 30.7340 44.4261
|
| 46 |
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S 37.5999 30.7033 44.3991
|
| 47 |
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S 37.5145 30.6058 44.4037
|
| 48 |
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S 37.4483 30.6013 44.4160
|
| 49 |
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S 37.3960 30.5780 44.4315
|
| 50 |
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S 37.3346 30.4306 44.3858
|
| 51 |
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S 37.2479 30.3648 44.3606
|
| 52 |
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S 37.1918 30.2730 44.4277
|
| 53 |
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S 37.1075 30.2188 44.4755
|
5eg4_ligand_41_280_dock1/MCpath38.xyz
ADDED
|
@@ -0,0 +1,88 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
| 1 |
+
86
|
| 2 |
+
86
|
| 3 |
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S 37.5958 30.9299 44.5883
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| 4 |
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| 5 |
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S 37.6231 30.9700 44.5423
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| 6 |
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S 37.6279 30.9741 44.4443
|
| 7 |
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S 37.6187 30.9659 44.3748
|
| 8 |
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S 37.6040 30.8632 44.3048
|
| 9 |
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S 37.5788 30.8330 44.3208
|
| 10 |
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S 37.5834 30.8434 44.3563
|
| 11 |
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S 37.5146 30.8708 44.4045
|
| 12 |
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S 37.5286 30.8363 44.4189
|
| 13 |
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S 37.6042 30.8262 44.3870
|
| 14 |
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S 37.6287 30.8937 44.3934
|
| 15 |
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S 37.5819 30.9468 44.4524
|
| 16 |
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S 37.5628 30.9377 44.4546
|
| 17 |
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S 37.4923 30.9159 44.4089
|
| 18 |
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S 37.4748 30.9189 44.3847
|
| 19 |
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S 37.4859 30.9496 44.4153
|
| 20 |
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S 37.4817 30.9661 44.4427
|
| 21 |
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S 37.4895 31.0148 44.4237
|
| 22 |
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|
| 23 |
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S 37.4241 31.0183 44.4161
|
| 24 |
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S 37.4555 30.9094 44.4484
|
| 25 |
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S 37.4800 30.9037 44.4299
|
| 26 |
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S 37.4828 30.9163 44.4289
|
| 27 |
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S 37.4522 30.9187 44.4919
|
| 28 |
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S 37.4537 30.8546 44.5309
|
| 29 |
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S 37.4065 30.8241 44.5673
|
| 30 |
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S 37.3594 30.7646 44.5661
|
| 31 |
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S 37.3310 30.7519 44.5823
|
| 32 |
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S 37.3716 30.7518 44.5863
|
| 33 |
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S 37.4339 30.7486 44.5662
|
| 34 |
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S 37.4401 30.7425 44.5953
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| 35 |
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S 37.3931 30.7385 44.6065
|
| 36 |
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S 37.3784 30.6514 44.5655
|
| 37 |
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S 37.3973 30.5433 44.5317
|
| 38 |
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S 37.3837 30.5497 44.4781
|
| 39 |
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S 37.4201 30.5440 44.3883
|
| 40 |
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S 37.5399 30.5812 44.3559
|
| 41 |
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S 37.5871 30.6072 44.3600
|
| 42 |
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S 37.6013 30.6007 44.3713
|
| 43 |
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S 37.5987 30.5656 44.3502
|
| 44 |
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S 37.5322 30.6104 44.2425
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| 45 |
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S 37.5073 30.6670 44.2239
|
| 46 |
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S 37.5277 30.7145 44.2720
|
| 47 |
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S 37.5776 30.6732 44.3086
|
| 48 |
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S 37.5844 30.5277 44.4008
|
| 49 |
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S 37.6088 30.3972 44.4713
|
| 50 |
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S 37.6971 30.2956 44.5372
|
| 51 |
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S 37.7752 30.3120 44.5554
|
| 52 |
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S 37.7754 30.3541 44.4307
|
| 53 |
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S 37.7813 30.3578 44.3849
|
| 54 |
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S 37.8028 30.3366 44.4410
|
| 55 |
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S 37.8224 30.3195 44.5874
|
| 56 |
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S 37.7597 30.3107 44.7231
|
| 57 |
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S 37.6127 30.2981 44.8691
|
| 58 |
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S 37.4947 30.3075 44.9232
|
| 59 |
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S 37.4600 30.3025 44.9046
|
| 60 |
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S 37.3616 30.3059 44.8608
|
| 61 |
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S 37.3235 30.3317 44.8612
|
| 62 |
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S 37.2988 30.3310 44.8250
|
| 63 |
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S 37.2276 30.2726 44.8296
|
| 64 |
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S 37.2363 30.1319 44.7977
|
| 65 |
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S 37.2523 29.9318 44.7964
|
| 66 |
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S 37.2908 29.7194 44.8235
|
| 67 |
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S 37.3729 29.4685 44.8140
|
| 68 |
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S 37.4596 29.2656 44.7608
|
| 69 |
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S 37.4715 29.0944 44.7077
|
| 70 |
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S 37.5388 28.9354 44.6336
|
| 71 |
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S 37.5540 28.8502 44.5678
|
| 72 |
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S 37.5645 28.8408 44.4992
|
| 73 |
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S 37.6020 28.8271 44.5649
|
| 74 |
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S 37.5739 28.7536 44.6059
|
| 75 |
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S 37.5148 28.7076 44.6558
|
| 76 |
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S 37.4715 28.7044 44.7161
|
| 77 |
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S 37.4865 28.7460 44.6829
|
| 78 |
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S 37.5170 28.7943 44.6731
|
| 79 |
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S 37.5725 28.8826 44.6134
|
| 80 |
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S 37.6167 28.9114 44.4990
|
| 81 |
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S 37.6210 28.9053 44.4101
|
| 82 |
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S 37.5908 28.8866 44.3261
|
| 83 |
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S 37.5737 28.7992 44.2587
|
| 84 |
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S 37.6075 28.7264 44.2087
|
| 85 |
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S 37.6386 28.6497 44.1580
|
| 86 |
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S 37.6326 28.5294 44.1130
|
| 87 |
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S 37.6123 28.3657 44.0776
|
| 88 |
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S 37.6009 28.1796 44.1250
|
5eg4_ligand_41_280_dock1/MCpath39.xyz
ADDED
|
@@ -0,0 +1,84 @@
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|
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|
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|
| 1 |
+
82
|
| 2 |
+
82
|
| 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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S 37.7493 30.9338 44.6032
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 37.6019 30.9572 44.4956
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 37.4864 30.8395 44.2270
|
| 19 |
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S 37.4903 30.8099 44.2343
|
| 20 |
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S 37.5333 30.7712 44.2127
|
| 21 |
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S 37.5311 30.7335 44.1665
|
| 22 |
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S 37.5732 30.7298 44.1898
|
| 23 |
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S 37.5777 30.7066 44.2156
|
| 24 |
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S 37.6369 30.6790 44.2466
|
| 25 |
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S 37.6437 30.6307 44.3204
|
| 26 |
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S 37.6149 30.6127 44.3744
|
| 27 |
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S 37.5353 30.6067 44.4461
|
| 28 |
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S 37.5389 30.6788 44.4255
|
| 29 |
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S 37.5511 30.6778 44.3613
|
| 30 |
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S 37.5284 30.7101 44.3680
|
| 31 |
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S 37.5542 30.6425 44.4536
|
| 32 |
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S 37.5572 30.5325 44.5459
|
| 33 |
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S 37.6024 30.5204 44.6727
|
| 34 |
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S 37.6806 30.4884 44.7397
|
| 35 |
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S 37.7542 30.4364 44.7689
|
| 36 |
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S 37.7123 30.4561 44.7747
|
| 37 |
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S 37.6938 30.4722 44.7955
|
| 38 |
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S 37.7181 30.4975 44.7216
|
| 39 |
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S 37.7125 30.5447 44.6108
|
| 40 |
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S 37.5913 30.5747 44.5024
|
| 41 |
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S 37.5135 30.6013 44.4557
|
| 42 |
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S 37.4832 30.6323 44.3710
|
| 43 |
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S 37.4870 30.6302 44.3660
|
| 44 |
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S 37.4403 30.5818 44.3635
|
| 45 |
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S 37.4007 30.5470 44.4289
|
| 46 |
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S 37.3414 30.5121 44.4740
|
| 47 |
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S 37.3501 30.5384 44.4331
|
| 48 |
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S 37.3839 30.5256 44.3969
|
| 49 |
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S 37.4796 30.5181 44.3600
|
| 50 |
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S 37.5806 30.4689 44.3613
|
| 51 |
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S 37.5984 30.4187 44.3737
|
| 52 |
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S 37.5055 30.4114 44.4068
|
| 53 |
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S 37.4902 30.4051 44.3783
|
| 54 |
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S 37.5263 30.4021 44.3690
|
| 55 |
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S 37.5421 30.3772 44.3303
|
| 56 |
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S 37.5452 30.4409 44.3757
|
| 57 |
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S 37.5730 30.4784 44.3966
|
| 58 |
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S 37.5570 30.5093 44.4906
|
| 59 |
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S 37.5474 30.4789 44.5931
|
| 60 |
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S 37.5439 30.4379 44.6740
|
| 61 |
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S 37.5552 30.4850 44.6778
|
| 62 |
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S 37.5798 30.4675 44.6852
|
| 63 |
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S 37.5984 30.4050 44.6732
|
| 64 |
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S 37.6092 30.3579 44.6262
|
| 65 |
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S 37.5872 30.3897 44.6763
|
| 66 |
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S 37.5769 30.4163 44.7434
|
| 67 |
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S 37.5518 30.4358 44.7105
|
| 68 |
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S 37.5166 30.4293 44.7310
|
| 69 |
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S 37.4613 30.3754 44.6778
|
| 70 |
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S 37.4471 30.4347 44.6016
|
| 71 |
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S 37.3977 30.4758 44.5398
|
| 72 |
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S 37.3638 30.4233 44.4341
|
| 73 |
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S 37.2798 30.3736 44.3530
|
| 74 |
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S 37.2702 30.3410 44.3721
|
| 75 |
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S 37.3450 30.3168 44.4327
|
| 76 |
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S 37.3786 30.2332 44.5004
|
| 77 |
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S 37.4462 30.0405 44.6083
|
| 78 |
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S 37.5102 29.8151 44.7050
|
| 79 |
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S 37.6082 29.4592 44.7709
|
| 80 |
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S 37.7107 29.0049 44.7400
|
| 81 |
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S 37.7920 28.7063 44.6765
|
| 82 |
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S 37.8118 28.5339 44.6466
|
| 83 |
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S 37.8557 28.3889 44.5712
|
| 84 |
+
S 37.9068 28.2607 44.5105
|
5eg4_ligand_41_280_dock1/MCpath4.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
+
S 37.5808 31.0564 44.2966
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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S 37.6796 30.9667 44.4481
|
| 10 |
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S 37.7013 30.9205 44.3972
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| 11 |
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|
| 12 |
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S 37.5266 30.9650 44.4025
|
| 13 |
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S 37.4965 30.9600 44.3643
|
| 14 |
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S 37.5191 30.9071 44.3154
|
| 15 |
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S 37.5989 30.8584 44.3108
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| 16 |
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|
| 17 |
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|
| 18 |
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S 37.6331 30.9318 44.3337
|
| 19 |
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S 37.6772 30.9571 44.3774
|
| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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S 37.6033 30.8312 44.5244
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| 24 |
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S 37.6773 30.8382 44.6002
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| 25 |
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S 37.7688 30.7798 44.6375
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| 26 |
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S 37.7890 30.7164 44.6993
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| 27 |
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S 37.8028 30.6510 44.7864
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| 28 |
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S 37.7756 30.6159 44.8659
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| 29 |
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S 37.7045 30.5665 44.9001
|
| 30 |
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S 37.6322 30.4392 44.8913
|
| 31 |
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S 37.5620 30.4032 44.8455
|
| 32 |
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S 37.5073 30.3539 44.8241
|
| 33 |
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S 37.4559 30.3624 44.7130
|
| 34 |
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S 37.3355 30.3694 44.6148
|
| 35 |
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S 37.2647 30.3584 44.5363
|
| 36 |
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S 37.2655 30.3622 44.4621
|
| 37 |
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S 37.2877 30.4054 44.4400
|
| 38 |
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S 37.2944 30.4056 44.4801
|
| 39 |
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S 37.3472 30.3855 44.4871
|
| 40 |
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S 37.4089 30.3484 44.5015
|
| 41 |
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S 37.4234 30.3452 44.5240
|
| 42 |
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S 37.4519 30.2944 44.4970
|
| 43 |
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S 37.3981 30.3100 44.4601
|
| 44 |
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S 37.3061 30.3385 44.3742
|
| 45 |
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S 37.2282 30.3951 44.3467
|
| 46 |
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S 37.2152 30.3975 44.2497
|
| 47 |
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S 37.2365 30.3690 44.1500
|
| 48 |
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S 37.3094 30.2822 44.1138
|
| 49 |
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S 37.4155 30.2569 44.0820
|
| 50 |
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S 37.5155 30.1715 44.0249
|
| 51 |
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S 37.6269 30.0795 43.9325
|
| 52 |
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S 37.7156 30.0305 43.8146
|
| 53 |
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S 37.7723 29.9015 43.5783
|
| 54 |
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S 37.8714 29.7832 43.3362
|
| 55 |
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S 37.9028 29.6843 43.1710
|
| 56 |
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S 37.8426 29.6690 42.8993
|
| 57 |
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S 37.6873 29.7293 42.7313
|
| 58 |
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S 37.5539 29.7382 42.5996
|
| 59 |
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S 37.5400 29.7861 42.4514
|
| 60 |
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S 37.5239 29.8765 42.3393
|
| 61 |
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S 37.4920 29.9778 42.2725
|
| 62 |
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S 37.4638 30.0314 42.2339
|
| 63 |
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S 37.4330 30.0460 42.2421
|
| 64 |
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S 37.3368 30.0585 42.2690
|
| 65 |
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S 37.3127 30.0200 42.2407
|
| 66 |
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S 37.2205 29.9434 42.1573
|
| 67 |
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S 37.1586 29.8019 42.1425
|
| 68 |
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S 37.0822 29.7409 42.1078
|
| 69 |
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S 37.0346 29.6978 42.0944
|
| 70 |
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S 36.9861 29.6850 42.0702
|
| 71 |
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S 36.8951 29.6480 42.1351
|
| 72 |
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S 36.8219 29.6286 42.1800
|
| 73 |
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S 36.7309 29.6687 42.1825
|
| 74 |
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S 36.6472 29.6440 42.2165
|
| 75 |
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S 36.6232 29.6283 42.2364
|
| 76 |
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S 36.6339 29.7165 42.1875
|
| 77 |
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S 36.6081 29.7447 42.1990
|
| 78 |
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S 36.5598 29.7323 42.2853
|
| 79 |
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S 36.5214 29.7540 42.3792
|
| 80 |
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S 36.4218 29.7442 42.4747
|
| 81 |
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S 36.3457 29.6621 42.5811
|
| 82 |
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S 36.2812 29.5379 42.7004
|
| 83 |
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S 36.2353 29.5249 42.7351
|
| 84 |
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S 36.2093 29.5431 42.7324
|
| 85 |
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S 36.1547 29.5279 42.7191
|
| 86 |
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S 36.1336 29.5513 42.6682
|
| 87 |
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S 36.2259 29.5090 42.5808
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| 88 |
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S 36.2556 29.3984 42.5339
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| 89 |
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S 36.3161 29.3439 42.5210
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| 90 |
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|
| 91 |
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S 36.2682 29.3311 42.3993
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| 92 |
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S 36.2642 29.2889 42.4372
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5eg4_ligand_41_280_dock1/MCpath40.xyz
ADDED
|
@@ -0,0 +1,208 @@
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
| 1 |
+
206
|
| 2 |
+
206
|
| 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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S 37.5659 31.6070 44.4327
|
| 31 |
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|
| 32 |
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S 37.3926 31.5432 44.5325
|
| 33 |
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S 37.3962 31.5374 44.5059
|
| 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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S 37.2617 31.4813 44.3064
|
| 42 |
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S 37.3244 31.4643 44.2160
|
| 43 |
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S 37.3074 31.4613 44.2360
|
| 44 |
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S 37.3207 31.4845 44.3144
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| 45 |
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S 37.3226 31.5051 44.4132
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| 46 |
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S 37.3778 31.4869 44.4788
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| 47 |
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S 37.4283 31.5250 44.4953
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| 48 |
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S 37.4484 31.4972 44.5471
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| 49 |
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S 37.4986 31.4404 44.5509
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| 50 |
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S 37.5765 31.4092 44.4978
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| 51 |
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S 37.6205 31.4280 44.5356
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| 52 |
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S 37.5614 31.3794 44.5459
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| 53 |
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S 37.5122 31.3522 44.5427
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| 54 |
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S 37.4963 31.3110 44.5514
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| 55 |
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S 37.4759 31.2646 44.5436
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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S 37.4211 31.6442 44.5806
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| 61 |
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S 37.3710 31.6672 44.5893
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| 62 |
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S 37.3392 31.7122 44.5885
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| 63 |
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S 37.3128 31.6870 44.6119
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| 64 |
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S 37.3295 31.7302 44.6921
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| 65 |
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S 37.3861 31.6958 44.6603
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| 66 |
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S 37.4301 31.6708 44.5974
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| 67 |
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S 37.4230 31.7168 44.5437
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| 68 |
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S 37.4882 31.7047 44.4525
|
| 69 |
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S 37.5044 31.6006 44.4300
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| 70 |
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S 37.5137 31.5391 44.4565
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| 71 |
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S 37.5379 31.5002 44.4838
|
| 72 |
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S 37.5791 31.4747 44.4976
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| 73 |
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S 37.5791 31.4670 44.5773
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| 74 |
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S 37.5280 31.5032 44.5953
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| 75 |
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S 37.5100 31.5645 44.6017
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| 76 |
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S 37.5027 31.6363 44.6007
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| 77 |
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S 37.5070 31.6679 44.6753
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| 78 |
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S 37.4815 31.6532 44.7328
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| 79 |
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S 37.5605 31.6061 44.8357
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| 80 |
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S 37.6010 31.5450 44.9150
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| 81 |
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S 37.6211 31.4378 44.9288
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| 82 |
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S 37.6609 31.4161 44.8771
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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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S 37.6442 31.5376 44.4508
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S 37.7470 31.4977 44.3941
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| 96 |
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S 37.7608 31.4375 44.3460
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| 97 |
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S 37.7591 31.4096 44.3514
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| 98 |
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S 37.7822 31.3155 44.4001
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| 99 |
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S 37.8470 31.2937 44.4278
|
| 100 |
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S 37.9007 31.2733 44.4103
|
| 101 |
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S 37.9381 31.3251 44.4448
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| 102 |
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S 37.9393 31.3893 44.4408
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| 103 |
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S 37.9157 31.4249 44.4293
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| 104 |
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S 37.9184 31.4416 44.4024
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| 105 |
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S 37.9091 31.4287 44.4406
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| 106 |
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S 37.8798 31.4000 44.5485
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| 107 |
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S 37.8651 31.4275 44.5914
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| 108 |
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S 37.8461 31.4900 44.5821
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| 109 |
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S 37.7597 31.5737 44.6111
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| 110 |
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S 37.6906 31.5369 44.5703
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| 111 |
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S 37.6740 31.5017 44.4651
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| 112 |
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S 37.6715 31.4385 44.4177
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| 113 |
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S 37.6670 31.3617 44.4265
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| 114 |
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S 37.6615 31.2865 44.4876
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| 115 |
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S 37.6341 31.3218 44.5176
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| 116 |
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S 37.4722 31.4711 44.5294
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| 120 |
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| 121 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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|
| 131 |
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5eg4_ligand_41_280_dock1/MCpath41.xyz
ADDED
|
@@ -0,0 +1,109 @@
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107
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5eg4_ligand_41_280_dock1/MCpath42.xyz
ADDED
|
@@ -0,0 +1,77 @@
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| 1 |
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75
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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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5eg4_ligand_41_280_dock1/MCpath43.xyz
ADDED
|
@@ -0,0 +1,142 @@
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140
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5eg4_ligand_41_280_dock1/MCpath44.xyz
ADDED
|
@@ -0,0 +1,102 @@
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5eg4_ligand_41_280_dock1/MCpath45.xyz
ADDED
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213
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|
| 209 |
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|
| 210 |
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| 211 |
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| 212 |
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| 213 |
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| 214 |
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|
| 215 |
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|
5eg4_ligand_41_280_dock1/MCpath46.xyz
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
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109
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| 2 |
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109
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| 3 |
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| 4 |
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| 14 |
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| 20 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 35 |
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| 39 |
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| 40 |
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| 53 |
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| 63 |
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| 67 |
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| 68 |
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| 83 |
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| 87 |
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| 110 |
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| 111 |
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5eg4_ligand_41_280_dock1/MCpath47.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
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115
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| 2 |
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115
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| 116 |
+
S 38.5806 27.4216 44.4683
|
| 117 |
+
S 38.5587 27.3223 44.4755
|
5eg4_ligand_41_280_dock1/MCpath48.xyz
ADDED
|
@@ -0,0 +1,75 @@
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| 1 |
+
73
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| 2 |
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73
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| 4 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 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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5eg4_ligand_41_280_dock1/MCpath49.xyz
ADDED
|
@@ -0,0 +1,77 @@
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| 1 |
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75
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| 2 |
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75
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| 4 |
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| 5 |
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| 28 |
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| 30 |
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| 35 |
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| 37 |
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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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| 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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| 72 |
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| 75 |
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| 77 |
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5eg4_ligand_41_280_dock1/MCpath5.xyz
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
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98
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| 2 |
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98
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| 3 |
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| 4 |
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| 8 |
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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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| 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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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 55 |
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| 56 |
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|
| 57 |
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|
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|
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|
| 69 |
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S 37.8808 28.9364 44.5869
|
| 70 |
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S 37.9972 28.8929 44.5179
|
| 71 |
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S 38.0964 28.7849 44.4584
|
| 72 |
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S 38.2631 28.6033 44.4675
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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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| 99 |
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|
| 100 |
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S 38.3440 27.3371 44.5554
|
5eg4_ligand_41_280_dock1/MCpath50.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
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73
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| 19 |
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| 22 |
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| 23 |
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| 28 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 43 |
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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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| 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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5eg4_ligand_41_280_dock1/MCpath6.xyz
ADDED
|
@@ -0,0 +1,100 @@
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| 1 |
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98
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| 48 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 81 |
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| 82 |
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| 87 |
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| 100 |
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5eg4_ligand_41_280_dock1/MCpath7.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
|
| 2 |
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73
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| 7 |
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| 8 |
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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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|
| 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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|
5eg4_ligand_41_280_dock1/MCpath8.xyz
ADDED
|
@@ -0,0 +1,119 @@
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|
| 1 |
+
117
|
| 2 |
+
117
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| 3 |
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|
| 4 |
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| 5 |
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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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| 28 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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|
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 50 |
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| 53 |
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| 55 |
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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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 91 |
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| 93 |
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| 94 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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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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