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- .gitattributes +50 -0
- 1t31_ligand_native_343/MCpath1.xyz +96 -0
- 1t31_ligand_native_343/MCpath10.xyz +44 -0
- 1t31_ligand_native_343/MCpath11.xyz +103 -0
- 1t31_ligand_native_343/MCpath12.xyz +105 -0
- 1t31_ligand_native_343/MCpath13.xyz +265 -0
- 1t31_ligand_native_343/MCpath14.xyz +84 -0
- 1t31_ligand_native_343/MCpath15.xyz +59 -0
- 1t31_ligand_native_343/MCpath16.xyz +120 -0
- 1t31_ligand_native_343/MCpath17.xyz +254 -0
- 1t31_ligand_native_343/MCpath18.xyz +49 -0
- 1t31_ligand_native_343/MCpath19.xyz +54 -0
- 1t31_ligand_native_343/MCpath2.xyz +284 -0
- 1t31_ligand_native_343/MCpath20.xyz +96 -0
- 1t31_ligand_native_343/MCpath21.xyz +36 -0
- 1t31_ligand_native_343/MCpath22.xyz +55 -0
- 1t31_ligand_native_343/MCpath23.xyz +196 -0
- 1t31_ligand_native_343/MCpath24.xyz +44 -0
- 1t31_ligand_native_343/MCpath25.xyz +87 -0
- 1t31_ligand_native_343/MCpath26.xyz +78 -0
- 1t31_ligand_native_343/MCpath27.xyz +58 -0
- 1t31_ligand_native_343/MCpath28.xyz +231 -0
- 1t31_ligand_native_343/MCpath29.xyz +202 -0
- 1t31_ligand_native_343/MCpath3.xyz +71 -0
- 1t31_ligand_native_343/MCpath30.xyz +64 -0
- 1t31_ligand_native_343/MCpath31.xyz +210 -0
- 1t31_ligand_native_343/MCpath32.xyz +104 -0
- 1t31_ligand_native_343/MCpath33.xyz +79 -0
- 1t31_ligand_native_343/MCpath34.xyz +85 -0
- 1t31_ligand_native_343/MCpath35.xyz +19 -0
- 1t31_ligand_native_343/MCpath36.xyz +93 -0
- 1t31_ligand_native_343/MCpath37.xyz +82 -0
- 1t31_ligand_native_343/MCpath38.xyz +39 -0
- 1t31_ligand_native_343/MCpath39.xyz +60 -0
- 1t31_ligand_native_343/MCpath4.xyz +20 -0
- 1t31_ligand_native_343/MCpath40.xyz +48 -0
- 1t31_ligand_native_343/MCpath41.xyz +141 -0
- 1t31_ligand_native_343/MCpath42.xyz +103 -0
- 1t31_ligand_native_343/MCpath43.xyz +54 -0
- 1t31_ligand_native_343/MCpath44.xyz +77 -0
- 1t31_ligand_native_343/MCpath45.xyz +84 -0
- 1t31_ligand_native_343/MCpath46.xyz +252 -0
- 1t31_ligand_native_343/MCpath47.xyz +165 -0
- 1t31_ligand_native_343/MCpath48.xyz +55 -0
- 1t31_ligand_native_343/MCpath49.xyz +71 -0
- 1t31_ligand_native_343/MCpath5.xyz +29 -0
- 1t31_ligand_native_343/MCpath50.xyz +52 -0
- 1t31_ligand_native_343/MCpath6.xyz +76 -0
- 1t31_ligand_native_343/MCpath7.xyz +46 -0
- 1t31_ligand_native_343/MCpath8.xyz +107 -0
.gitattributes
CHANGED
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| 1609 |
1ryh_ligand_mGppNHp_392_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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1ryh_ligand_mGppNHp_392_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1ryh_ligand_mGppNHp_392_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 1609 |
1ryh_ligand_mGppNHp_392_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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1ryh_ligand_mGppNHp_392_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1ryh_ligand_mGppNHp_392_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 1655 |
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1t31_ligand_native_343/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 1656 |
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1t31_ligand_native_343/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 1660 |
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1t31_ligand_native_343/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 1661 |
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1t31_ligand_native_343/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/MCpath1.xyz
ADDED
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@@ -0,0 +1,96 @@
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1t31_ligand_native_343/MCpath10.xyz
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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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S 43.4894 38.5855 55.4562
|
| 18 |
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S 43.5280 38.5778 55.5458
|
| 19 |
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S 43.5051 38.5333 55.6413
|
| 20 |
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S 43.4585 38.4793 55.7525
|
| 21 |
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S 43.4366 38.4459 55.8478
|
| 22 |
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S 43.4623 38.4776 55.9495
|
| 23 |
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S 43.4731 38.5516 56.0120
|
| 24 |
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S 43.4314 38.6128 56.0740
|
| 25 |
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|
| 26 |
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|
| 27 |
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S 43.4299 38.7331 56.0269
|
| 28 |
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S 43.4250 38.5885 55.9480
|
| 29 |
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S 43.3753 38.5487 55.9742
|
| 30 |
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S 43.3903 38.5291 56.0413
|
| 31 |
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S 43.5549 38.4973 56.1094
|
| 32 |
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|
| 33 |
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S 43.6871 38.4395 56.2710
|
| 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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S 43.6948 37.3022 56.7512
|
| 44 |
+
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|
1t31_ligand_native_343/MCpath11.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
| 1 |
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101
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| 2 |
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101
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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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| 25 |
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| 26 |
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| 27 |
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S 43.5549 38.4092 55.2798
|
| 28 |
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S 43.5721 38.4381 55.3171
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 48 |
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| 49 |
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| 50 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 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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| 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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| 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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| 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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| 99 |
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| 102 |
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| 103 |
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1t31_ligand_native_343/MCpath12.xyz
ADDED
|
@@ -0,0 +1,105 @@
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| 1 |
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103
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| 2 |
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103
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| 3 |
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1t31_ligand_native_343/MCpath13.xyz
ADDED
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S 43.4399 38.5661 58.3131
|
| 215 |
+
S 43.4614 38.4721 58.3682
|
| 216 |
+
S 43.5335 38.3042 58.3731
|
| 217 |
+
S 43.6244 38.2040 58.3706
|
| 218 |
+
S 43.7167 38.1869 58.3446
|
| 219 |
+
S 43.7729 38.1446 58.3442
|
| 220 |
+
S 43.8050 38.0586 58.3454
|
| 221 |
+
S 43.8998 37.8745 58.3639
|
| 222 |
+
S 43.9878 37.6282 58.3009
|
| 223 |
+
S 43.9958 37.4111 58.2419
|
| 224 |
+
S 43.9626 37.2453 58.2007
|
| 225 |
+
S 44.0215 36.9984 58.1253
|
| 226 |
+
S 44.0495 36.9123 57.9876
|
| 227 |
+
S 44.0130 36.9319 57.8692
|
| 228 |
+
S 44.0238 36.9219 57.7295
|
| 229 |
+
S 44.0730 36.9173 57.6322
|
| 230 |
+
S 44.1480 37.0053 57.5654
|
| 231 |
+
S 44.3052 37.0622 57.5340
|
| 232 |
+
S 44.4458 37.1019 57.4737
|
| 233 |
+
S 44.5418 37.1125 57.3454
|
| 234 |
+
S 44.5972 37.1027 57.2572
|
| 235 |
+
S 44.6228 37.0815 57.2455
|
| 236 |
+
S 44.6728 37.0834 57.2146
|
| 237 |
+
S 44.6933 37.0518 57.2230
|
| 238 |
+
S 44.6456 36.9424 57.2047
|
| 239 |
+
S 44.5669 36.8047 57.2132
|
| 240 |
+
S 44.4664 36.6927 57.2773
|
| 241 |
+
S 44.4436 36.6111 57.2480
|
| 242 |
+
S 44.5269 36.5007 57.2337
|
| 243 |
+
S 44.5686 36.3568 57.3038
|
| 244 |
+
S 44.5382 36.2053 57.3110
|
| 245 |
+
S 44.5611 36.0875 57.3257
|
| 246 |
+
S 44.6171 36.1502 57.3114
|
| 247 |
+
S 44.6728 36.1865 57.2754
|
| 248 |
+
S 44.7293 36.1322 57.2521
|
| 249 |
+
S 44.7064 36.0274 57.1943
|
| 250 |
+
S 44.6799 36.0324 57.1782
|
| 251 |
+
S 44.6809 36.0174 57.1748
|
| 252 |
+
S 44.6406 36.0240 57.1705
|
| 253 |
+
S 44.5625 35.9313 57.1734
|
| 254 |
+
S 44.4696 35.8674 57.1351
|
| 255 |
+
S 44.4725 35.7874 57.1670
|
| 256 |
+
S 44.6231 35.6823 57.1778
|
| 257 |
+
S 44.7456 35.6184 57.1326
|
| 258 |
+
S 44.7953 35.5829 57.0775
|
| 259 |
+
S 44.7636 35.5313 57.0500
|
| 260 |
+
S 44.6783 35.4641 56.9893
|
| 261 |
+
S 44.6186 35.3805 56.9870
|
| 262 |
+
S 44.5932 35.3256 56.9795
|
| 263 |
+
S 44.5549 35.2847 56.9811
|
| 264 |
+
S 44.5344 35.2331 56.9808
|
| 265 |
+
S 44.5114 35.1740 56.9875
|
1t31_ligand_native_343/MCpath14.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
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|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
+
S 43.3139 38.5525 55.4680
|
| 4 |
+
S 43.4081 38.5728 55.5246
|
| 5 |
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S 43.5204 38.5573 55.5304
|
| 6 |
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S 43.6089 38.4798 55.5027
|
| 7 |
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S 43.7103 38.4396 55.4459
|
| 8 |
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S 43.6919 38.4652 55.4173
|
| 9 |
+
S 43.6334 38.5277 55.4165
|
| 10 |
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S 43.5377 38.5686 55.3585
|
| 11 |
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S 43.4281 38.5545 55.2509
|
| 12 |
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S 43.3273 38.5268 55.2419
|
| 13 |
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S 43.2739 38.5305 55.2332
|
| 14 |
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S 43.2682 38.5075 55.2310
|
| 15 |
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S 43.3064 38.4710 55.2012
|
| 16 |
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S 43.3495 38.5581 55.1801
|
| 17 |
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S 43.3521 38.6187 55.1638
|
| 18 |
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S 43.3749 38.6056 55.1596
|
| 19 |
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S 43.3960 38.5705 55.1646
|
| 20 |
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S 43.4175 38.5533 55.1545
|
| 21 |
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S 43.3804 38.5341 55.1843
|
| 22 |
+
S 43.3518 38.5431 55.2462
|
| 23 |
+
S 43.3622 38.5499 55.2703
|
| 24 |
+
S 43.3919 38.4949 55.2823
|
| 25 |
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S 43.4963 38.4254 55.2405
|
| 26 |
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S 43.5975 38.3536 55.2423
|
| 27 |
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S 43.6509 38.3485 55.3419
|
| 28 |
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S 43.6453 38.3960 55.4387
|
| 29 |
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S 43.6546 38.4695 55.5704
|
| 30 |
+
S 43.7453 38.4876 55.6770
|
| 31 |
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S 43.8021 38.5412 55.7160
|
| 32 |
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S 43.8384 38.5643 55.6898
|
| 33 |
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S 43.7638 38.6113 55.6560
|
| 34 |
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S 43.5869 38.6489 55.6133
|
| 35 |
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S 43.4864 38.6253 55.5976
|
| 36 |
+
S 43.4318 38.5917 55.5365
|
| 37 |
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S 43.4228 38.5799 55.4717
|
| 38 |
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S 43.3958 38.5793 55.4836
|
| 39 |
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S 43.4477 38.5432 55.5951
|
| 40 |
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S 43.5409 38.5277 55.7265
|
| 41 |
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S 43.6496 38.5549 55.8672
|
| 42 |
+
S 43.7233 38.6050 56.0059
|
| 43 |
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S 43.8177 38.6684 56.2056
|
| 44 |
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S 43.9255 38.7348 56.3933
|
| 45 |
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S 43.9308 38.7714 56.5067
|
| 46 |
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S 43.9132 38.7203 56.6280
|
| 47 |
+
S 43.9203 38.6405 56.7984
|
| 48 |
+
S 43.8529 38.5533 56.9071
|
| 49 |
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S 43.7195 38.5175 56.9136
|
| 50 |
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S 43.5721 38.4852 56.9458
|
| 51 |
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S 43.4533 38.4635 56.9622
|
| 52 |
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S 43.4156 38.4539 57.0143
|
| 53 |
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S 43.3684 38.5007 57.0032
|
| 54 |
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S 43.3181 38.5229 56.9788
|
| 55 |
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S 43.2945 38.5518 56.9617
|
| 56 |
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S 43.4101 38.4778 57.0534
|
| 57 |
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S 43.5648 38.4360 57.1803
|
| 58 |
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S 43.5830 38.3874 57.2749
|
| 59 |
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S 43.5050 38.3060 57.3031
|
| 60 |
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S 43.4408 38.2405 57.3462
|
| 61 |
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S 43.4396 38.2736 57.4672
|
| 62 |
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S 43.4648 38.3221 57.4990
|
| 63 |
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S 43.5056 38.3251 57.4384
|
| 64 |
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S 43.5140 38.3928 57.4257
|
| 65 |
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S 43.4987 38.4302 57.4823
|
| 66 |
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S 43.4355 38.3685 57.4393
|
| 67 |
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S 43.3531 38.3607 57.4007
|
| 68 |
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S 43.2516 38.3342 57.4035
|
| 69 |
+
S 43.1599 38.2919 57.4504
|
| 70 |
+
S 43.0790 38.2269 57.5294
|
| 71 |
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S 43.0710 38.2472 57.6353
|
| 72 |
+
S 43.0701 38.2419 57.7438
|
| 73 |
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S 42.9505 38.2825 57.8032
|
| 74 |
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S 42.7700 38.3843 57.8783
|
| 75 |
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S 42.6255 38.3846 57.9068
|
| 76 |
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S 42.4900 38.4133 57.8982
|
| 77 |
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S 42.3337 38.4543 57.8608
|
| 78 |
+
S 42.2355 38.5422 57.8378
|
| 79 |
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S 42.1787 38.6169 57.8221
|
| 80 |
+
S 42.1325 38.7245 57.8373
|
| 81 |
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S 42.1477 38.7705 57.7946
|
| 82 |
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S 42.2116 38.7786 57.7624
|
| 83 |
+
S 42.1865 38.8137 57.6268
|
| 84 |
+
S 42.0569 38.8424 57.5091
|
1t31_ligand_native_343/MCpath15.xyz
ADDED
|
@@ -0,0 +1,59 @@
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|
| 1 |
+
57
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| 2 |
+
57
|
| 3 |
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S 43.7501 38.6940 55.4195
|
| 4 |
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S 43.7669 38.6286 55.4207
|
| 5 |
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S 43.7986 38.6169 55.4309
|
| 6 |
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S 43.8138 38.5951 55.4465
|
| 7 |
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S 43.9021 38.5397 55.4291
|
| 8 |
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S 43.9897 38.4598 55.3771
|
| 9 |
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S 43.9786 38.4347 55.3264
|
| 10 |
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S 43.9332 38.4440 55.3127
|
| 11 |
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S 43.8204 38.5189 55.2345
|
| 12 |
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S 43.6630 38.5878 55.2047
|
| 13 |
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S 43.5756 38.6038 55.1652
|
| 14 |
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S 43.5470 38.5481 55.1472
|
| 15 |
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S 43.4458 38.5089 55.1747
|
| 16 |
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S 43.3141 38.5519 55.2282
|
| 17 |
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S 43.3003 38.6173 55.3297
|
| 18 |
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S 43.3860 38.5993 55.4144
|
| 19 |
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S 43.4473 38.5607 55.4536
|
| 20 |
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S 43.4625 38.5235 55.4138
|
| 21 |
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S 43.5589 38.4765 55.3589
|
| 22 |
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S 43.6818 38.3682 55.3102
|
| 23 |
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S 43.7225 38.3124 55.3058
|
| 24 |
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S 43.6590 38.3458 55.3480
|
| 25 |
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S 43.5392 38.4399 55.4165
|
| 26 |
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S 43.4280 38.5288 55.4685
|
| 27 |
+
S 43.4119 38.5588 55.4824
|
| 28 |
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S 43.4374 38.5430 55.5560
|
| 29 |
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S 43.4207 38.5005 55.6103
|
| 30 |
+
S 43.4561 38.5254 55.6230
|
| 31 |
+
S 43.4793 38.5515 55.5785
|
| 32 |
+
S 43.5007 38.4920 55.5303
|
| 33 |
+
S 43.5863 38.4645 55.4827
|
| 34 |
+
S 43.6866 38.4972 55.4092
|
| 35 |
+
S 43.7269 38.4661 55.3822
|
| 36 |
+
S 43.7423 38.4492 55.4364
|
| 37 |
+
S 43.6908 38.4969 55.4139
|
| 38 |
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S 43.6899 38.5254 55.4139
|
| 39 |
+
S 43.7152 38.5708 55.4315
|
| 40 |
+
S 43.7669 38.5682 55.3967
|
| 41 |
+
S 43.8199 38.6510 55.3156
|
| 42 |
+
S 43.8867 38.7556 55.2901
|
| 43 |
+
S 43.9084 38.8411 55.3014
|
| 44 |
+
S 43.8897 38.8899 55.3562
|
| 45 |
+
S 43.8280 38.8711 55.4504
|
| 46 |
+
S 43.7746 38.8193 55.4695
|
| 47 |
+
S 43.7094 38.7837 55.4540
|
| 48 |
+
S 43.6032 38.7403 55.4864
|
| 49 |
+
S 43.4834 38.6897 55.4562
|
| 50 |
+
S 43.4358 38.6160 55.4006
|
| 51 |
+
S 43.4185 38.5321 55.3562
|
| 52 |
+
S 43.4388 38.5371 55.3872
|
| 53 |
+
S 43.4019 38.4830 55.4230
|
| 54 |
+
S 43.3297 38.4638 55.3648
|
| 55 |
+
S 43.2926 38.5279 55.4199
|
| 56 |
+
S 43.3114 38.6240 55.4768
|
| 57 |
+
S 43.2056 38.6458 55.5002
|
| 58 |
+
S 43.0867 38.5706 55.5572
|
| 59 |
+
S 43.0220 38.4941 55.6010
|
1t31_ligand_native_343/MCpath16.xyz
ADDED
|
@@ -0,0 +1,120 @@
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| 1 |
+
118
|
| 2 |
+
118
|
| 3 |
+
S 43.6580 38.8377 55.2735
|
| 4 |
+
S 43.6739 38.7267 55.2964
|
| 5 |
+
S 43.6297 38.6346 55.2437
|
| 6 |
+
S 43.5927 38.5133 55.2475
|
| 7 |
+
S 43.6264 38.4199 55.3035
|
| 8 |
+
S 43.6356 38.3887 55.3258
|
| 9 |
+
S 43.5865 38.4443 55.2655
|
| 10 |
+
S 43.5933 38.5036 55.1944
|
| 11 |
+
S 43.6523 38.5794 55.2087
|
| 12 |
+
S 43.7748 38.5914 55.2084
|
| 13 |
+
S 43.8577 38.5933 55.2027
|
| 14 |
+
S 43.8703 38.5902 55.1975
|
| 15 |
+
S 43.8833 38.5901 55.2074
|
| 16 |
+
S 43.8532 38.5571 55.1944
|
| 17 |
+
S 43.7752 38.5180 55.1902
|
| 18 |
+
S 43.7205 38.4892 55.2070
|
| 19 |
+
S 43.6075 38.5082 55.1895
|
| 20 |
+
S 43.5310 38.4231 55.1618
|
| 21 |
+
S 43.5043 38.3819 55.1488
|
| 22 |
+
S 43.4508 38.3687 55.2322
|
| 23 |
+
S 43.4313 38.4794 55.3139
|
| 24 |
+
S 43.4527 38.6242 55.4039
|
| 25 |
+
S 43.4528 38.7215 55.4061
|
| 26 |
+
S 43.4822 38.6600 55.3248
|
| 27 |
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1t31_ligand_native_343/MCpath17.xyz
ADDED
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| 1 |
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S 43.8826 38.6369 55.6009
|
| 134 |
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S 43.8470 38.6383 55.5472
|
| 135 |
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S 43.7365 38.5687 55.4553
|
| 136 |
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S 43.6859 38.4946 55.4342
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| 137 |
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| 138 |
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S 43.5751 38.3716 55.4344
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| 139 |
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|
| 140 |
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S 43.5028 38.3246 55.5946
|
| 141 |
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S 43.4714 38.3101 55.6855
|
| 142 |
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S 43.3613 38.3092 55.7159
|
| 143 |
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S 43.2565 38.3127 55.6893
|
| 144 |
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S 43.2695 38.3883 55.6633
|
| 145 |
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S 43.3294 38.5230 55.6510
|
| 146 |
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S 43.3358 38.5993 55.6733
|
| 147 |
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S 43.3055 38.5827 55.6471
|
| 148 |
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S 43.2594 38.5654 55.5944
|
| 149 |
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S 43.1927 38.5739 55.5636
|
| 150 |
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S 43.2231 38.6139 55.5674
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| 151 |
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S 43.3287 38.6430 55.5566
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| 152 |
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S 43.3741 38.6236 55.5126
|
| 153 |
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S 43.4308 38.6242 55.4741
|
| 154 |
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S 43.4923 38.6250 55.4535
|
| 155 |
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S 43.5304 38.6047 55.3785
|
| 156 |
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S 43.5382 38.6248 55.3587
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| 157 |
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S 43.5802 38.6465 55.3992
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| 158 |
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S 43.6440 38.6573 55.4103
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| 159 |
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S 43.6420 38.6604 55.4124
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| 160 |
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S 43.6294 38.6529 55.4285
|
| 161 |
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S 43.5179 38.6082 55.4487
|
| 162 |
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S 43.4103 38.5250 55.4454
|
| 163 |
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S 43.3615 38.4812 55.4911
|
| 164 |
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S 43.3658 38.5693 55.5440
|
| 165 |
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S 43.3704 38.6138 55.5940
|
| 166 |
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S 43.4397 38.5793 55.6560
|
| 167 |
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S 43.4945 38.5604 55.6601
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| 168 |
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S 43.5113 38.5370 55.6017
|
| 169 |
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S 43.5549 38.5344 55.5558
|
| 170 |
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S 43.6015 38.5469 55.4991
|
| 171 |
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S 43.6281 38.6103 55.4267
|
| 172 |
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S 43.5694 38.5986 55.4425
|
| 173 |
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S 43.4945 38.5292 55.4661
|
| 174 |
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S 43.4766 38.4827 55.4896
|
| 175 |
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S 43.4679 38.4816 55.4763
|
| 176 |
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S 43.4875 38.4745 55.4454
|
| 177 |
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S 43.5053 38.5149 55.4801
|
| 178 |
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S 43.5068 38.5776 55.5192
|
| 179 |
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S 43.5410 38.5723 55.4727
|
| 180 |
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S 43.5350 38.5820 55.4303
|
| 181 |
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S 43.4893 38.6153 55.5435
|
| 182 |
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S 43.4750 38.6363 55.6226
|
| 183 |
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S 43.5009 38.5651 55.6376
|
| 184 |
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S 43.4975 38.4790 55.5608
|
| 185 |
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S 43.4865 38.4449 55.4481
|
| 186 |
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S 43.5503 38.4232 55.4384
|
| 187 |
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S 43.6061 38.4398 55.3882
|
| 188 |
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S 43.7155 38.4050 55.3162
|
| 189 |
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S 43.7488 38.3309 55.2081
|
| 190 |
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S 43.7766 38.2292 55.1588
|
| 191 |
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S 43.7817 38.2284 55.1550
|
| 192 |
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S 43.7466 38.3229 55.2553
|
| 193 |
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S 43.7105 38.4330 55.3341
|
| 194 |
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S 43.6183 38.5307 55.4221
|
| 195 |
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S 43.4798 38.5866 55.4542
|
| 196 |
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S 43.4064 38.5349 55.4394
|
| 197 |
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S 43.3952 38.5244 55.5004
|
| 198 |
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S 43.3653 38.5518 55.5566
|
| 199 |
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S 43.2978 38.5127 55.5467
|
| 200 |
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S 43.2669 38.4915 55.5646
|
| 201 |
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S 43.1907 38.4986 55.5900
|
| 202 |
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S 43.1381 38.4968 55.6148
|
| 203 |
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S 43.1349 38.4447 55.6180
|
| 204 |
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S 43.1590 38.3881 55.5509
|
| 205 |
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S 43.2697 38.3827 55.5707
|
| 206 |
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S 43.3291 38.4055 55.6093
|
| 207 |
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S 43.3906 38.4228 55.5868
|
| 208 |
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S 43.4447 38.4676 55.5588
|
| 209 |
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S 43.4561 38.4537 55.5025
|
| 210 |
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S 43.4176 38.5335 55.4845
|
| 211 |
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S 43.4714 38.5214 55.4770
|
| 212 |
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S 43.4664 38.5034 55.5072
|
| 213 |
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S 43.4748 38.4165 55.4937
|
| 214 |
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S 43.4602 38.3040 55.4627
|
| 215 |
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S 43.4336 38.2685 55.4602
|
| 216 |
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S 43.4822 38.3750 55.4899
|
| 217 |
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S 43.5269 38.4850 55.5218
|
| 218 |
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S 43.5441 38.5348 55.5980
|
| 219 |
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S 43.5703 38.5413 55.6367
|
| 220 |
+
S 43.5949 38.5738 55.6161
|
| 221 |
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S 43.5827 38.6375 55.5164
|
| 222 |
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S 43.5847 38.6777 55.4155
|
| 223 |
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S 43.6781 38.7757 55.3473
|
| 224 |
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S 43.6999 38.9425 55.4150
|
| 225 |
+
S 43.7133 39.0274 55.4654
|
| 226 |
+
S 43.7337 39.0336 55.5182
|
| 227 |
+
S 43.7647 39.0142 55.6168
|
| 228 |
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S 43.8229 38.9602 55.6339
|
| 229 |
+
S 43.8560 38.8683 55.5428
|
| 230 |
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S 43.8055 38.8406 55.4743
|
| 231 |
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S 43.7277 38.8638 55.4343
|
| 232 |
+
S 43.6431 38.8559 55.4040
|
| 233 |
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S 43.4987 38.7903 55.4005
|
| 234 |
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S 43.3687 38.6967 55.3821
|
| 235 |
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S 43.3114 38.6531 55.4340
|
| 236 |
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S 43.3158 38.6030 55.5369
|
| 237 |
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S 43.3564 38.6094 55.6591
|
| 238 |
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S 43.3963 38.6313 55.6715
|
| 239 |
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S 43.3467 38.6366 55.5684
|
| 240 |
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S 43.3330 38.6215 55.5346
|
| 241 |
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S 43.3368 38.6211 55.5262
|
| 242 |
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S 43.3007 38.6662 55.5334
|
| 243 |
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S 43.2480 38.6923 55.5244
|
| 244 |
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S 43.2168 38.5993 55.5247
|
| 245 |
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S 43.3072 38.5002 55.5743
|
| 246 |
+
S 43.4388 38.4528 55.6329
|
| 247 |
+
S 43.4862 38.4393 55.6075
|
| 248 |
+
S 43.4263 38.4223 55.5701
|
| 249 |
+
S 43.4614 38.3506 55.5429
|
| 250 |
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S 43.6155 38.2916 55.4992
|
| 251 |
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S 43.7783 38.2054 55.4552
|
| 252 |
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S 43.8113 38.1482 55.3967
|
| 253 |
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S 43.8477 37.7481 55.3064
|
| 254 |
+
S 43.8466 36.5402 55.3107
|
1t31_ligand_native_343/MCpath18.xyz
ADDED
|
@@ -0,0 +1,49 @@
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| 1 |
+
47
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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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S 43.5959 38.5391 55.1637
|
| 10 |
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S 43.6322 38.5268 55.1554
|
| 11 |
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|
| 12 |
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S 43.6786 38.5662 55.2286
|
| 13 |
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S 43.6545 38.6107 55.2701
|
| 14 |
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S 43.6276 38.6424 55.2567
|
| 15 |
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S 43.6551 38.7241 55.1932
|
| 16 |
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S 43.7128 38.7479 55.1476
|
| 17 |
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S 43.8192 38.6640 55.1721
|
| 18 |
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S 43.8683 38.6510 55.1891
|
| 19 |
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S 43.7929 38.7222 55.3000
|
| 20 |
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S 43.7524 38.8222 55.4041
|
| 21 |
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S 43.7700 38.8649 55.4319
|
| 22 |
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S 43.7608 38.8547 55.4464
|
| 23 |
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S 43.7209 38.8400 55.4444
|
| 24 |
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S 43.6862 38.8088 55.4602
|
| 25 |
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S 43.6682 38.6858 55.4939
|
| 26 |
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S 43.6679 38.6089 55.5203
|
| 27 |
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S 43.6614 38.5830 55.5329
|
| 28 |
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S 43.6278 38.6044 55.5467
|
| 29 |
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S 43.5041 38.6265 55.6089
|
| 30 |
+
S 43.4328 38.6294 55.5511
|
| 31 |
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S 43.3931 38.5683 55.4807
|
| 32 |
+
S 43.3788 38.4630 55.4440
|
| 33 |
+
S 43.3280 38.4694 55.4352
|
| 34 |
+
S 43.3633 38.5331 55.3850
|
| 35 |
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S 43.4165 38.6128 55.4010
|
| 36 |
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S 43.4255 38.6176 55.4228
|
| 37 |
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S 43.4296 38.5485 55.4928
|
| 38 |
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S 43.4162 38.4712 55.5916
|
| 39 |
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S 43.3877 38.4472 55.6881
|
| 40 |
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S 43.3394 38.4077 55.6529
|
| 41 |
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S 43.2597 38.4294 55.5658
|
| 42 |
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S 43.1990 38.4635 55.4908
|
| 43 |
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S 43.1699 38.5044 55.4047
|
| 44 |
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S 43.1200 38.5067 55.3001
|
| 45 |
+
S 43.0919 38.5437 55.2403
|
| 46 |
+
S 43.1503 38.5377 55.2676
|
| 47 |
+
S 43.1307 38.5639 55.3391
|
| 48 |
+
S 43.0703 38.5304 55.3719
|
| 49 |
+
S 42.9163 38.5288 55.4042
|
1t31_ligand_native_343/MCpath19.xyz
ADDED
|
@@ -0,0 +1,54 @@
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| 1 |
+
52
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| 2 |
+
52
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| 3 |
+
S 43.4026 38.6979 55.2600
|
| 4 |
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S 43.3664 38.6296 55.2290
|
| 5 |
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S 43.3419 38.6327 55.2200
|
| 6 |
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S 43.3511 38.6470 55.1884
|
| 7 |
+
S 43.3121 38.6661 55.1522
|
| 8 |
+
S 43.3136 38.6432 55.1160
|
| 9 |
+
S 43.3228 38.6231 55.1072
|
| 10 |
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S 43.2827 38.6057 55.1018
|
| 11 |
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S 43.2772 38.5423 55.0989
|
| 12 |
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S 43.2735 38.5864 55.0928
|
| 13 |
+
S 43.2676 38.6864 55.1024
|
| 14 |
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S 43.3454 38.6928 55.1854
|
| 15 |
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S 43.4340 38.6159 55.2445
|
| 16 |
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S 43.4172 38.5896 55.2342
|
| 17 |
+
S 43.4279 38.5168 55.2068
|
| 18 |
+
S 43.4503 38.4718 55.2154
|
| 19 |
+
S 43.4379 38.5099 55.2732
|
| 20 |
+
S 43.4145 38.5921 55.2879
|
| 21 |
+
S 43.4184 38.6516 55.3079
|
| 22 |
+
S 43.4397 38.6685 55.3322
|
| 23 |
+
S 43.4358 38.6814 55.3989
|
| 24 |
+
S 43.4335 38.6398 55.4239
|
| 25 |
+
S 43.3834 38.6512 55.4685
|
| 26 |
+
S 43.3628 38.6916 55.4732
|
| 27 |
+
S 43.4148 38.6790 55.5284
|
| 28 |
+
S 43.4412 38.6680 55.5543
|
| 29 |
+
S 43.4329 38.6861 55.5204
|
| 30 |
+
S 43.4504 38.6755 55.4818
|
| 31 |
+
S 43.5527 38.5244 55.4485
|
| 32 |
+
S 43.6361 38.3651 55.4021
|
| 33 |
+
S 43.6231 38.2636 55.3249
|
| 34 |
+
S 43.5404 38.2550 55.2690
|
| 35 |
+
S 43.5255 38.2389 55.2831
|
| 36 |
+
S 43.5187 38.2721 55.3253
|
| 37 |
+
S 43.5235 38.2719 55.3598
|
| 38 |
+
S 43.5631 38.2970 55.3651
|
| 39 |
+
S 43.6636 38.3521 55.3427
|
| 40 |
+
S 43.7794 38.4494 55.3426
|
| 41 |
+
S 43.8148 38.5369 55.3362
|
| 42 |
+
S 43.8106 38.5812 55.3711
|
| 43 |
+
S 43.7765 38.7307 55.4435
|
| 44 |
+
S 43.6575 38.7911 55.4945
|
| 45 |
+
S 43.4468 38.6897 55.5152
|
| 46 |
+
S 43.3233 38.5813 55.5193
|
| 47 |
+
S 43.2860 38.4991 55.4630
|
| 48 |
+
S 43.3004 38.4149 55.4715
|
| 49 |
+
S 43.3096 38.3775 55.5202
|
| 50 |
+
S 43.3264 38.2212 55.4776
|
| 51 |
+
S 43.3271 38.0004 55.4182
|
| 52 |
+
S 43.3980 37.6660 55.4036
|
| 53 |
+
S 43.5070 37.3478 55.4795
|
| 54 |
+
S 43.6050 37.0843 55.5553
|
1t31_ligand_native_343/MCpath2.xyz
ADDED
|
@@ -0,0 +1,284 @@
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| 1 |
+
282
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| 2 |
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282
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| 269 |
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S 44.7498 35.9125 57.5455
|
| 270 |
+
S 44.7446 35.8612 57.5436
|
| 271 |
+
S 44.6459 35.8322 57.5623
|
| 272 |
+
S 44.5402 35.7775 57.6169
|
| 273 |
+
S 44.5027 35.7460 57.6743
|
| 274 |
+
S 44.5020 35.6703 57.7185
|
| 275 |
+
S 44.4855 35.5115 57.7732
|
| 276 |
+
S 44.4732 35.3905 57.8278
|
| 277 |
+
S 44.4054 35.3528 57.9091
|
| 278 |
+
S 44.3751 35.3555 57.9755
|
| 279 |
+
S 44.2882 35.3820 58.0970
|
| 280 |
+
S 44.1430 35.4718 58.2741
|
| 281 |
+
S 44.0687 35.5159 58.4651
|
| 282 |
+
S 44.0763 35.5281 58.6730
|
| 283 |
+
S 44.0683 35.5618 58.8406
|
| 284 |
+
S 44.0042 35.5691 58.8472
|
1t31_ligand_native_343/MCpath20.xyz
ADDED
|
@@ -0,0 +1,96 @@
|
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|
| 1 |
+
94
|
| 2 |
+
94
|
| 3 |
+
S 43.5075 38.6154 55.3397
|
| 4 |
+
S 43.4762 38.5627 55.3511
|
| 5 |
+
S 43.4948 38.5519 55.2944
|
| 6 |
+
S 43.4972 38.5697 55.2968
|
| 7 |
+
S 43.5047 38.5842 55.3106
|
| 8 |
+
S 43.4739 38.5765 55.2639
|
| 9 |
+
S 43.4855 38.5677 55.2413
|
| 10 |
+
S 43.5138 38.5725 55.2441
|
| 11 |
+
S 43.5232 38.6200 55.2311
|
| 12 |
+
S 43.4917 38.6714 55.2416
|
| 13 |
+
S 43.4649 38.6285 55.1812
|
| 14 |
+
S 43.4955 38.5362 55.1587
|
| 15 |
+
S 43.5436 38.4693 55.1838
|
| 16 |
+
S 43.5848 38.4764 55.2289
|
| 17 |
+
S 43.6233 38.4044 55.2761
|
| 18 |
+
S 43.6837 38.4003 55.2915
|
| 19 |
+
S 43.7206 38.4774 55.3158
|
| 20 |
+
S 43.7833 38.5134 55.3904
|
| 21 |
+
S 43.8228 38.4606 55.4165
|
| 22 |
+
S 43.8449 38.4642 55.4465
|
| 23 |
+
S 43.7715 38.5139 55.4636
|
| 24 |
+
S 43.6432 38.4423 55.4581
|
| 25 |
+
S 43.5227 38.3959 55.4723
|
| 26 |
+
S 43.4921 38.3805 55.5151
|
| 27 |
+
S 43.5483 38.3356 55.4850
|
| 28 |
+
S 43.6597 38.3448 55.3823
|
| 29 |
+
S 43.7303 38.4635 55.3426
|
| 30 |
+
S 43.7507 38.5582 55.2805
|
| 31 |
+
S 43.7439 38.6515 55.1911
|
| 32 |
+
S 43.7528 38.6748 55.1150
|
| 33 |
+
S 43.6551 38.7201 55.1333
|
| 34 |
+
S 43.5527 38.7101 55.2168
|
| 35 |
+
S 43.5084 38.6785 55.2939
|
| 36 |
+
S 43.5515 38.6938 55.3646
|
| 37 |
+
S 43.5756 38.6511 55.4386
|
| 38 |
+
S 43.5809 38.6168 55.5466
|
| 39 |
+
S 43.5840 38.5336 55.6434
|
| 40 |
+
S 43.5483 38.5100 55.6511
|
| 41 |
+
S 43.4538 38.5293 55.6466
|
| 42 |
+
S 43.4327 38.5788 55.6339
|
| 43 |
+
S 43.4322 38.6768 55.5752
|
| 44 |
+
S 43.4082 38.7261 55.5053
|
| 45 |
+
S 43.3835 38.7485 55.4519
|
| 46 |
+
S 43.3615 38.8144 55.4654
|
| 47 |
+
S 43.3216 38.8329 55.4754
|
| 48 |
+
S 43.3241 38.7446 55.4847
|
| 49 |
+
S 43.3482 38.6548 55.5194
|
| 50 |
+
S 43.4270 38.5855 55.5527
|
| 51 |
+
S 43.5007 38.5603 55.6177
|
| 52 |
+
S 43.5110 38.5710 55.5401
|
| 53 |
+
S 43.5587 38.6011 55.4058
|
| 54 |
+
S 43.6479 38.5599 55.3190
|
| 55 |
+
S 43.6455 38.5744 55.2828
|
| 56 |
+
S 43.6157 38.5454 55.2555
|
| 57 |
+
S 43.5559 38.5276 55.2684
|
| 58 |
+
S 43.4971 38.5168 55.2746
|
| 59 |
+
S 43.4618 38.4797 55.2844
|
| 60 |
+
S 43.4043 38.4153 55.2826
|
| 61 |
+
S 43.2404 38.3940 55.3371
|
| 62 |
+
S 43.1268 38.3930 55.3935
|
| 63 |
+
S 43.1814 38.4357 55.4364
|
| 64 |
+
S 43.2618 38.5307 55.5434
|
| 65 |
+
S 43.3190 38.5600 55.6177
|
| 66 |
+
S 43.3537 38.5470 55.6872
|
| 67 |
+
S 43.3933 38.5663 55.7818
|
| 68 |
+
S 43.4614 38.5836 55.8421
|
| 69 |
+
S 43.5400 38.6082 56.0062
|
| 70 |
+
S 43.5965 38.5843 56.2943
|
| 71 |
+
S 43.6036 38.5604 56.5918
|
| 72 |
+
S 43.5689 38.4942 56.8795
|
| 73 |
+
S 43.5785 38.4646 57.1069
|
| 74 |
+
S 43.5357 38.4413 57.2398
|
| 75 |
+
S 43.4776 38.4143 57.2459
|
| 76 |
+
S 43.4599 38.3393 57.1600
|
| 77 |
+
S 43.4540 38.2402 57.0881
|
| 78 |
+
S 43.4834 38.2033 57.0343
|
| 79 |
+
S 43.5735 38.2321 56.9926
|
| 80 |
+
S 43.5952 38.3839 57.0008
|
| 81 |
+
S 43.5602 38.5371 57.0394
|
| 82 |
+
S 43.5068 38.6415 57.0975
|
| 83 |
+
S 43.5000 38.6370 57.1695
|
| 84 |
+
S 43.4643 38.5762 57.2206
|
| 85 |
+
S 43.4027 38.5789 57.2591
|
| 86 |
+
S 43.2708 38.6359 57.3806
|
| 87 |
+
S 43.1608 38.5938 57.5181
|
| 88 |
+
S 43.0747 38.5474 57.7072
|
| 89 |
+
S 42.9595 38.6079 57.8652
|
| 90 |
+
S 42.8273 38.7315 57.8593
|
| 91 |
+
S 42.7297 38.7853 57.8346
|
| 92 |
+
S 42.6796 38.7748 57.7473
|
| 93 |
+
S 42.5843 38.8426 57.7263
|
| 94 |
+
S 42.3946 38.8484 57.7565
|
| 95 |
+
S 42.1599 38.8602 57.7610
|
| 96 |
+
S 41.9693 38.8394 57.5622
|
1t31_ligand_native_343/MCpath21.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
|
| 2 |
+
34
|
| 3 |
+
S 43.5365 38.4376 55.2626
|
| 4 |
+
S 43.5037 38.4216 55.3007
|
| 5 |
+
S 43.4267 38.4757 55.3652
|
| 6 |
+
S 43.3203 38.5064 55.3667
|
| 7 |
+
S 43.2782 38.5093 55.3278
|
| 8 |
+
S 43.3088 38.4499 55.2699
|
| 9 |
+
S 43.3861 38.4101 55.2262
|
| 10 |
+
S 43.4763 38.4159 55.1918
|
| 11 |
+
S 43.5331 38.3839 55.2195
|
| 12 |
+
S 43.5472 38.3961 55.2468
|
| 13 |
+
S 43.6494 38.4103 55.2874
|
| 14 |
+
S 43.7105 38.4221 55.2682
|
| 15 |
+
S 43.6854 38.4336 55.2847
|
| 16 |
+
S 43.7343 38.4392 55.3209
|
| 17 |
+
S 43.7563 38.3751 55.3103
|
| 18 |
+
S 43.7630 38.4016 55.3448
|
| 19 |
+
S 43.7274 38.5110 55.4107
|
| 20 |
+
S 43.6735 38.5921 55.3971
|
| 21 |
+
S 43.6239 38.5790 55.3933
|
| 22 |
+
S 43.5415 38.5636 55.3924
|
| 23 |
+
S 43.4846 38.5091 55.4805
|
| 24 |
+
S 43.4906 38.4604 55.4864
|
| 25 |
+
S 43.5574 38.3725 55.4277
|
| 26 |
+
S 43.6103 38.3000 55.3883
|
| 27 |
+
S 43.7130 38.1919 55.3370
|
| 28 |
+
S 43.7708 38.1107 55.2886
|
| 29 |
+
S 43.8570 38.0069 55.3246
|
| 30 |
+
S 43.9070 37.8377 55.3251
|
| 31 |
+
S 43.9116 37.7169 55.3155
|
| 32 |
+
S 43.8800 37.5883 55.2954
|
| 33 |
+
S 43.8456 37.4435 55.3464
|
| 34 |
+
S 43.7834 37.2998 55.4960
|
| 35 |
+
S 43.7223 37.1899 55.6158
|
| 36 |
+
S 43.5796 37.1096 55.6769
|
1t31_ligand_native_343/MCpath22.xyz
ADDED
|
@@ -0,0 +1,55 @@
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|
| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
+
S 43.5361 38.6461 55.5129
|
| 4 |
+
S 43.5163 38.6076 55.4913
|
| 5 |
+
S 43.5025 38.5858 55.4254
|
| 6 |
+
S 43.5264 38.5949 55.3729
|
| 7 |
+
S 43.5762 38.5817 55.3236
|
| 8 |
+
S 43.5962 38.6051 55.2472
|
| 9 |
+
S 43.6087 38.5760 55.2217
|
| 10 |
+
S 43.6594 38.4976 55.2062
|
| 11 |
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S 43.6974 38.4861 55.2616
|
| 12 |
+
S 43.7399 38.5336 55.2583
|
| 13 |
+
S 43.7418 38.5631 55.2820
|
| 14 |
+
S 43.6727 38.5710 55.3193
|
| 15 |
+
S 43.5913 38.5904 55.4010
|
| 16 |
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S 43.5380 38.6378 55.4817
|
| 17 |
+
S 43.4458 38.7266 55.5199
|
| 18 |
+
S 43.4208 38.7034 55.5071
|
| 19 |
+
S 43.4108 38.6263 55.4354
|
| 20 |
+
S 43.4422 38.5801 55.3404
|
| 21 |
+
S 43.3722 38.6705 55.2595
|
| 22 |
+
S 43.2942 38.6827 55.2353
|
| 23 |
+
S 43.3449 38.6084 55.2858
|
| 24 |
+
S 43.4085 38.5324 55.4125
|
| 25 |
+
S 43.4846 38.5292 55.4878
|
| 26 |
+
S 43.5367 38.5275 55.4889
|
| 27 |
+
S 43.6219 38.5268 55.4552
|
| 28 |
+
S 43.7208 38.5010 55.4731
|
| 29 |
+
S 43.7891 38.4699 55.4429
|
| 30 |
+
S 43.8576 38.4735 55.3808
|
| 31 |
+
S 43.8665 38.4900 55.3317
|
| 32 |
+
S 43.7971 38.5450 55.3742
|
| 33 |
+
S 43.6793 38.5819 55.4292
|
| 34 |
+
S 43.5138 38.6061 55.5049
|
| 35 |
+
S 43.4132 38.6099 55.5129
|
| 36 |
+
S 43.3917 38.5965 55.5543
|
| 37 |
+
S 43.4110 38.6208 55.6907
|
| 38 |
+
S 43.5096 38.5576 55.6976
|
| 39 |
+
S 43.5954 38.4830 55.6101
|
| 40 |
+
S 43.6216 38.4581 55.4930
|
| 41 |
+
S 43.6147 38.5330 55.3989
|
| 42 |
+
S 43.6104 38.5997 55.4310
|
| 43 |
+
S 43.6434 38.5995 55.4325
|
| 44 |
+
S 43.5753 38.5215 55.3995
|
| 45 |
+
S 43.4786 38.4377 55.3599
|
| 46 |
+
S 43.4299 38.4076 55.3843
|
| 47 |
+
S 43.3542 38.3989 55.4308
|
| 48 |
+
S 43.3526 38.3463 55.5314
|
| 49 |
+
S 43.3493 38.2735 55.6335
|
| 50 |
+
S 43.3032 38.2100 55.6706
|
| 51 |
+
S 43.3032 38.1327 55.6563
|
| 52 |
+
S 43.3591 37.9580 55.6269
|
| 53 |
+
S 43.4136 37.6477 55.5687
|
| 54 |
+
S 43.4313 37.3019 55.4801
|
| 55 |
+
S 43.4003 37.0334 55.3385
|
1t31_ligand_native_343/MCpath23.xyz
ADDED
|
@@ -0,0 +1,196 @@
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| 1 |
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194
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| 2 |
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194
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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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| 38 |
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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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| 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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| 86 |
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| 87 |
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| 93 |
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| 94 |
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| 124 |
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| 134 |
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| 156 |
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| 157 |
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| 163 |
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| 164 |
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| 188 |
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| 190 |
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|
| 193 |
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| 194 |
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| 195 |
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|
| 196 |
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|
1t31_ligand_native_343/MCpath24.xyz
ADDED
|
@@ -0,0 +1,44 @@
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| 1 |
+
42
|
| 2 |
+
42
|
| 3 |
+
S 43.6830 38.6268 55.2981
|
| 4 |
+
S 43.6170 38.6308 55.2968
|
| 5 |
+
S 43.6047 38.6101 55.3077
|
| 6 |
+
S 43.6113 38.6596 55.3277
|
| 7 |
+
S 43.6156 38.7860 55.3490
|
| 8 |
+
S 43.6552 38.8006 55.3940
|
| 9 |
+
S 43.6448 38.7741 55.3932
|
| 10 |
+
S 43.6133 38.7126 55.4138
|
| 11 |
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S 43.5737 38.6374 55.3589
|
| 12 |
+
S 43.4861 38.5907 55.2895
|
| 13 |
+
S 43.3967 38.5954 55.2780
|
| 14 |
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S 43.3980 38.5932 55.3279
|
| 15 |
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S 43.4085 38.5899 55.4021
|
| 16 |
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S 43.4152 38.5620 55.4349
|
| 17 |
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S 43.4656 38.5172 55.4352
|
| 18 |
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S 43.5367 38.5584 55.3997
|
| 19 |
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S 43.6075 38.6431 55.4156
|
| 20 |
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S 43.7167 38.5810 55.3991
|
| 21 |
+
S 43.7690 38.5095 55.3698
|
| 22 |
+
S 43.6870 38.4312 55.3910
|
| 23 |
+
S 43.5580 38.3258 55.3132
|
| 24 |
+
S 43.4521 38.2790 55.3098
|
| 25 |
+
S 43.3946 38.2293 55.3495
|
| 26 |
+
S 43.3658 38.2699 55.3844
|
| 27 |
+
S 43.4062 38.3197 55.4153
|
| 28 |
+
S 43.4720 38.3103 55.4522
|
| 29 |
+
S 43.4698 38.2958 55.5483
|
| 30 |
+
S 43.4712 38.2688 55.6235
|
| 31 |
+
S 43.5461 38.2548 55.5895
|
| 32 |
+
S 43.6608 38.2420 55.5633
|
| 33 |
+
S 43.7438 38.2752 55.5535
|
| 34 |
+
S 43.7989 38.3642 55.5502
|
| 35 |
+
S 43.7904 38.3848 55.5594
|
| 36 |
+
S 43.8066 38.3988 55.5294
|
| 37 |
+
S 43.7940 38.2543 55.5150
|
| 38 |
+
S 43.6901 38.1600 55.5202
|
| 39 |
+
S 43.6242 38.1176 55.4748
|
| 40 |
+
S 43.5814 37.9969 55.4397
|
| 41 |
+
S 43.5543 37.7791 55.4061
|
| 42 |
+
S 43.5383 37.5811 55.3536
|
| 43 |
+
S 43.4739 37.3786 55.3846
|
| 44 |
+
S 43.3963 37.1325 55.4326
|
1t31_ligand_native_343/MCpath25.xyz
ADDED
|
@@ -0,0 +1,87 @@
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| 1 |
+
85
|
| 2 |
+
85
|
| 3 |
+
S 43.7186 38.6881 55.3486
|
| 4 |
+
S 43.6448 38.6074 55.3095
|
| 5 |
+
S 43.5730 38.5428 55.2841
|
| 6 |
+
S 43.5862 38.4720 55.2244
|
| 7 |
+
S 43.6550 38.4140 55.1104
|
| 8 |
+
S 43.7791 38.4689 55.0678
|
| 9 |
+
S 43.8612 38.5354 55.0916
|
| 10 |
+
S 43.8675 38.5760 55.0952
|
| 11 |
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S 43.8247 38.6531 55.1211
|
| 12 |
+
S 43.7733 38.7648 55.1670
|
| 13 |
+
S 43.7858 38.8893 55.2417
|
| 14 |
+
S 43.7789 38.9805 55.3075
|
| 15 |
+
S 43.7163 38.9171 55.3797
|
| 16 |
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S 43.6865 38.7451 55.3681
|
| 17 |
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S 43.6072 38.6348 55.2767
|
| 18 |
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S 43.5349 38.5629 55.2033
|
| 19 |
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S 43.4543 38.4667 55.1615
|
| 20 |
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S 43.3736 38.3840 55.1276
|
| 21 |
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S 43.3234 38.3995 55.0862
|
| 22 |
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S 43.3731 38.4006 55.0664
|
| 23 |
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S 43.3688 38.3865 55.1363
|
| 24 |
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S 43.3655 38.4188 55.2774
|
| 25 |
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S 43.3639 38.3898 55.4181
|
| 26 |
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S 43.3666 38.3619 55.4466
|
| 27 |
+
S 43.4073 38.3686 55.4127
|
| 28 |
+
S 43.3767 38.3043 55.3320
|
| 29 |
+
S 43.3702 38.2468 55.2882
|
| 30 |
+
S 43.3940 38.2360 55.3616
|
| 31 |
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S 43.4343 38.1994 55.5005
|
| 32 |
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S 43.4283 38.2468 55.5643
|
| 33 |
+
S 43.4603 38.2503 55.5633
|
| 34 |
+
S 43.4557 38.2290 55.6159
|
| 35 |
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S 43.3955 38.2056 55.6626
|
| 36 |
+
S 43.3339 38.2450 55.6625
|
| 37 |
+
S 43.3004 38.3228 55.5795
|
| 38 |
+
S 43.3239 38.3531 55.5906
|
| 39 |
+
S 43.3803 38.3578 55.6521
|
| 40 |
+
S 43.4839 38.3482 55.7313
|
| 41 |
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S 43.5815 38.4142 55.7439
|
| 42 |
+
S 43.6515 38.4504 55.6581
|
| 43 |
+
S 43.6089 38.4990 55.5739
|
| 44 |
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S 43.5551 38.4383 55.5120
|
| 45 |
+
S 43.4948 38.3147 55.4494
|
| 46 |
+
S 43.4504 38.2388 55.4228
|
| 47 |
+
S 43.4294 38.2166 55.3867
|
| 48 |
+
S 43.4014 38.3055 55.4048
|
| 49 |
+
S 43.3228 38.3978 55.4642
|
| 50 |
+
S 43.3069 38.4615 55.4742
|
| 51 |
+
S 43.3353 38.5190 55.4830
|
| 52 |
+
S 43.4020 38.5126 55.5184
|
| 53 |
+
S 43.4388 38.5144 55.5486
|
| 54 |
+
S 43.4992 38.5516 55.5654
|
| 55 |
+
S 43.5283 38.6215 55.5538
|
| 56 |
+
S 43.5341 38.7001 55.5359
|
| 57 |
+
S 43.5795 38.7460 55.4772
|
| 58 |
+
S 43.5614 38.7511 55.4254
|
| 59 |
+
S 43.5233 38.7285 55.3703
|
| 60 |
+
S 43.4381 38.7053 55.3274
|
| 61 |
+
S 43.3715 38.6683 55.3030
|
| 62 |
+
S 43.4119 38.6271 55.3254
|
| 63 |
+
S 43.4467 38.6499 55.3961
|
| 64 |
+
S 43.5794 38.6534 55.5625
|
| 65 |
+
S 43.6894 38.6607 55.6117
|
| 66 |
+
S 43.8459 38.6796 55.5661
|
| 67 |
+
S 43.9018 38.7340 55.6099
|
| 68 |
+
S 43.8788 38.7456 55.6270
|
| 69 |
+
S 43.8445 38.6644 55.5457
|
| 70 |
+
S 43.7381 38.5981 55.3884
|
| 71 |
+
S 43.6215 38.5947 55.2203
|
| 72 |
+
S 43.5162 38.5551 55.1526
|
| 73 |
+
S 43.4777 38.5376 55.2147
|
| 74 |
+
S 43.4671 38.5875 55.3848
|
| 75 |
+
S 43.4384 38.5733 55.4823
|
| 76 |
+
S 43.4407 38.4488 55.5061
|
| 77 |
+
S 43.5503 38.4435 55.4755
|
| 78 |
+
S 43.7009 38.4431 55.3884
|
| 79 |
+
S 43.7877 38.3874 55.3505
|
| 80 |
+
S 43.8479 38.4063 55.3631
|
| 81 |
+
S 43.8639 38.5122 55.4644
|
| 82 |
+
S 43.7813 38.5014 55.5795
|
| 83 |
+
S 43.7151 38.3522 55.6215
|
| 84 |
+
S 43.6060 38.1876 55.6055
|
| 85 |
+
S 43.5475 37.9526 55.5759
|
| 86 |
+
S 43.4920 37.5097 55.5540
|
| 87 |
+
S 43.4651 36.9776 55.6226
|
1t31_ligand_native_343/MCpath26.xyz
ADDED
|
@@ -0,0 +1,78 @@
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| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
+
S 43.4999 38.7713 55.3779
|
| 4 |
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S 43.5084 38.7272 55.3530
|
| 5 |
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S 43.5342 38.6883 55.3469
|
| 6 |
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S 43.5682 38.6575 55.3230
|
| 7 |
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S 43.5833 38.6949 55.2570
|
| 8 |
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S 43.6018 38.6918 55.2395
|
| 9 |
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S 43.6587 38.7238 55.2500
|
| 10 |
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S 43.6222 38.8360 55.2277
|
| 11 |
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S 43.5331 38.8840 55.2451
|
| 12 |
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S 43.4862 38.8464 55.3226
|
| 13 |
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S 43.4306 38.7766 55.3437
|
| 14 |
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S 43.3978 38.6984 55.3500
|
| 15 |
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S 43.4296 38.5896 55.3725
|
| 16 |
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S 43.4831 38.5370 55.3585
|
| 17 |
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S 43.4747 38.4758 55.2608
|
| 18 |
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S 43.4795 38.4276 55.1691
|
| 19 |
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S 43.4933 38.4555 55.2108
|
| 20 |
+
S 43.4414 38.5661 55.2872
|
| 21 |
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S 43.4029 38.6287 55.4139
|
| 22 |
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S 43.4067 38.7011 55.5211
|
| 23 |
+
S 43.4822 38.7287 55.6141
|
| 24 |
+
S 43.5074 38.7505 55.6968
|
| 25 |
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S 43.4568 38.6838 55.7160
|
| 26 |
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S 43.4176 38.6263 55.6395
|
| 27 |
+
S 43.3840 38.6452 55.5354
|
| 28 |
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S 43.4464 38.7142 55.4797
|
| 29 |
+
S 43.5950 38.6570 55.4811
|
| 30 |
+
S 43.6555 38.6133 55.4488
|
| 31 |
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S 43.6265 38.5686 55.4984
|
| 32 |
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S 43.6869 38.4793 55.5084
|
| 33 |
+
S 43.7156 38.4482 55.4792
|
| 34 |
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S 43.6733 38.4882 55.4487
|
| 35 |
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S 43.5978 38.5238 55.3495
|
| 36 |
+
S 43.5276 38.4981 55.3324
|
| 37 |
+
S 43.5509 38.3628 55.3808
|
| 38 |
+
S 43.6069 38.3245 55.4361
|
| 39 |
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S 43.6748 38.3387 55.5115
|
| 40 |
+
S 43.6825 38.3721 55.5170
|
| 41 |
+
S 43.6637 38.3282 55.4590
|
| 42 |
+
S 43.6495 38.3394 55.4625
|
| 43 |
+
S 43.5533 38.3630 55.4696
|
| 44 |
+
S 43.4926 38.4326 55.4341
|
| 45 |
+
S 43.4891 38.5720 55.4278
|
| 46 |
+
S 43.4992 38.6959 55.4208
|
| 47 |
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S 43.4690 38.7039 55.4321
|
| 48 |
+
S 43.4566 38.6981 55.4478
|
| 49 |
+
S 43.4761 38.7253 55.5127
|
| 50 |
+
S 43.4775 38.7473 55.5773
|
| 51 |
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S 43.4163 38.7781 55.5800
|
| 52 |
+
S 43.4189 38.7372 55.5694
|
| 53 |
+
S 43.4832 38.6137 55.5387
|
| 54 |
+
S 43.4987 38.4328 55.5375
|
| 55 |
+
S 43.5228 38.2472 55.5388
|
| 56 |
+
S 43.4873 38.1617 55.5302
|
| 57 |
+
S 43.4119 38.1878 55.5577
|
| 58 |
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S 43.3809 38.1876 55.5927
|
| 59 |
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S 43.3966 38.1963 55.6006
|
| 60 |
+
S 43.4413 38.2657 55.5980
|
| 61 |
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S 43.4798 38.3263 55.6191
|
| 62 |
+
S 43.4893 38.3653 55.5861
|
| 63 |
+
S 43.4812 38.3499 55.4906
|
| 64 |
+
S 43.5504 38.3187 55.4276
|
| 65 |
+
S 43.5608 38.3339 55.4229
|
| 66 |
+
S 43.4566 38.4139 55.4708
|
| 67 |
+
S 43.3766 38.4669 55.5390
|
| 68 |
+
S 43.3626 38.4351 55.6091
|
| 69 |
+
S 43.3662 38.3246 55.6301
|
| 70 |
+
S 43.3976 38.3228 55.6120
|
| 71 |
+
S 43.4847 38.2336 55.5629
|
| 72 |
+
S 43.5423 38.1690 55.4713
|
| 73 |
+
S 43.6451 38.1685 55.3975
|
| 74 |
+
S 43.7917 38.1819 55.3677
|
| 75 |
+
S 43.8249 38.1419 55.3760
|
| 76 |
+
S 43.7844 37.8581 55.3763
|
| 77 |
+
S 43.7109 37.3817 55.5080
|
| 78 |
+
S 43.6986 36.8678 55.7145
|
1t31_ligand_native_343/MCpath27.xyz
ADDED
|
@@ -0,0 +1,58 @@
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| 1 |
+
56
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| 2 |
+
56
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| 3 |
+
S 43.5966 38.7080 55.3710
|
| 4 |
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S 43.5670 38.6337 55.4134
|
| 5 |
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S 43.5439 38.5684 55.3825
|
| 6 |
+
S 43.5597 38.5673 55.3377
|
| 7 |
+
S 43.6005 38.6266 55.3289
|
| 8 |
+
S 43.7041 38.6085 55.3164
|
| 9 |
+
S 43.8025 38.6209 55.4039
|
| 10 |
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S 43.8011 38.6337 55.4759
|
| 11 |
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S 43.7841 38.6862 55.4713
|
| 12 |
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S 43.7651 38.7862 55.3917
|
| 13 |
+
S 43.7610 38.8386 55.2578
|
| 14 |
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S 43.7673 38.7667 55.2070
|
| 15 |
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S 43.7074 38.7580 55.2175
|
| 16 |
+
S 43.6612 38.7713 55.2577
|
| 17 |
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S 43.6472 38.7596 55.2824
|
| 18 |
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S 43.5653 38.7789 55.3096
|
| 19 |
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S 43.5441 38.7279 55.3245
|
| 20 |
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S 43.4970 38.6545 55.3378
|
| 21 |
+
S 43.4172 38.6434 55.3341
|
| 22 |
+
S 43.4078 38.6404 55.3054
|
| 23 |
+
S 43.3591 38.6411 55.2966
|
| 24 |
+
S 43.2968 38.5765 55.2607
|
| 25 |
+
S 43.2974 38.4985 55.2468
|
| 26 |
+
S 43.3550 38.4487 55.1919
|
| 27 |
+
S 43.4417 38.4041 55.1932
|
| 28 |
+
S 43.5224 38.4412 55.2615
|
| 29 |
+
S 43.6281 38.3809 55.2999
|
| 30 |
+
S 43.7162 38.2588 55.2865
|
| 31 |
+
S 43.6782 38.2619 55.2968
|
| 32 |
+
S 43.5666 38.3997 55.2652
|
| 33 |
+
S 43.5333 38.4603 55.2337
|
| 34 |
+
S 43.6009 38.4398 55.2139
|
| 35 |
+
S 43.6894 38.4332 55.2306
|
| 36 |
+
S 43.6913 38.4660 55.2763
|
| 37 |
+
S 43.6070 38.5564 55.4230
|
| 38 |
+
S 43.5702 38.6489 55.6050
|
| 39 |
+
S 43.5488 38.7022 55.7856
|
| 40 |
+
S 43.4423 38.6778 55.9118
|
| 41 |
+
S 43.4044 38.5799 56.0457
|
| 42 |
+
S 43.4156 38.4966 56.0961
|
| 43 |
+
S 43.3810 38.4685 56.1910
|
| 44 |
+
S 43.3584 38.4890 56.2981
|
| 45 |
+
S 43.4193 38.4917 56.4164
|
| 46 |
+
S 43.4374 38.4913 56.5222
|
| 47 |
+
S 43.4012 38.5417 56.6155
|
| 48 |
+
S 43.3464 38.6006 56.7217
|
| 49 |
+
S 43.3042 38.6137 56.8585
|
| 50 |
+
S 43.2810 38.6241 56.8601
|
| 51 |
+
S 43.2373 38.5886 56.7990
|
| 52 |
+
S 43.1630 38.5760 56.8161
|
| 53 |
+
S 43.0672 38.6356 56.8213
|
| 54 |
+
S 42.9399 38.6641 56.7470
|
| 55 |
+
S 42.8031 38.6846 56.6190
|
| 56 |
+
S 42.6133 38.6995 56.5434
|
| 57 |
+
S 42.3454 38.7289 56.5922
|
| 58 |
+
S 42.0732 38.7900 56.6417
|
1t31_ligand_native_343/MCpath28.xyz
ADDED
|
@@ -0,0 +1,231 @@
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|
| 1 |
+
229
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| 2 |
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229
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| 3 |
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| 4 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 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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| 69 |
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| 72 |
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| 74 |
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| 75 |
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| 88 |
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| 92 |
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| 93 |
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| 99 |
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| 102 |
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| 125 |
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| 127 |
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| 128 |
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| 151 |
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| 152 |
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| 154 |
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| 179 |
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| 180 |
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| 182 |
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| 184 |
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| 185 |
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| 189 |
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|
| 190 |
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| 191 |
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|
| 192 |
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|
| 193 |
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| 194 |
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|
| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 206 |
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|
| 207 |
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| 208 |
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S 44.5288 36.1708 57.2701
|
| 209 |
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S 44.5552 36.1724 57.2430
|
| 210 |
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S 44.4764 36.2151 57.1970
|
| 211 |
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S 44.4201 36.2269 57.1915
|
| 212 |
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S 44.3567 36.1709 57.1809
|
| 213 |
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S 44.3022 36.1017 57.2147
|
| 214 |
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S 44.2251 36.0657 57.2262
|
| 215 |
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S 44.2643 36.0494 57.2295
|
| 216 |
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|
| 217 |
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S 44.5288 36.1086 57.2295
|
| 218 |
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S 44.6219 36.0953 57.2084
|
| 219 |
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S 44.7181 36.0550 57.1445
|
| 220 |
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S 44.8581 36.0083 57.1137
|
| 221 |
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S 44.9108 35.9796 57.0976
|
| 222 |
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S 44.8416 35.9440 57.0577
|
| 223 |
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S 44.8461 35.8374 57.0174
|
| 224 |
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S 44.8364 35.6993 57.0063
|
| 225 |
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S 44.8258 35.5178 57.0892
|
| 226 |
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S 44.7765 35.3939 57.2460
|
| 227 |
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S 44.7407 35.3255 57.3329
|
| 228 |
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S 44.7583 35.2942 57.3113
|
| 229 |
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S 44.7906 35.2565 57.2577
|
| 230 |
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S 44.8003 35.2257 57.2683
|
| 231 |
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S 44.7885 35.1793 57.2932
|
1t31_ligand_native_343/MCpath29.xyz
ADDED
|
@@ -0,0 +1,202 @@
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|
| 1 |
+
200
|
| 2 |
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200
|
| 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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| 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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S 43.8065 38.3053 55.5125
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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 43.7381 38.2479 55.7512
|
| 63 |
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S 43.7071 38.2223 55.7683
|
| 64 |
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S 43.7680 38.1762 55.7155
|
| 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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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 103 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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S 44.3872 38.4284 57.5300
|
| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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| 185 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 201 |
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| 202 |
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|
1t31_ligand_native_343/MCpath3.xyz
ADDED
|
@@ -0,0 +1,71 @@
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| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
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S 43.4279 38.7445 55.4092
|
| 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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S 43.6622 38.5932 55.3559
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 43.5041 38.5477 55.4726
|
| 19 |
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|
| 20 |
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|
| 21 |
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S 43.5889 38.4997 55.4872
|
| 22 |
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|
| 23 |
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S 43.6034 38.5256 55.3975
|
| 24 |
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S 43.5289 38.5035 55.4042
|
| 25 |
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S 43.5038 38.4252 55.3959
|
| 26 |
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S 43.5277 38.3932 55.3315
|
| 27 |
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S 43.5413 38.3983 55.2745
|
| 28 |
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S 43.5968 38.3822 55.1398
|
| 29 |
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S 43.6490 38.4323 55.0618
|
| 30 |
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S 43.7281 38.4521 55.0335
|
| 31 |
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S 43.8197 38.4592 55.0286
|
| 32 |
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S 43.8343 38.4652 55.0935
|
| 33 |
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S 43.7217 38.5068 55.2654
|
| 34 |
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S 43.6337 38.4823 55.3834
|
| 35 |
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S 43.5655 38.4619 55.4423
|
| 36 |
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S 43.5021 38.4725 55.4683
|
| 37 |
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S 43.4423 38.4177 55.4872
|
| 38 |
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S 43.3677 38.4089 55.4533
|
| 39 |
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S 43.3189 38.4468 55.4517
|
| 40 |
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S 43.2951 38.5223 55.4753
|
| 41 |
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S 43.3143 38.5790 55.4567
|
| 42 |
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S 43.3258 38.5864 55.4551
|
| 43 |
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S 43.4125 38.6109 55.4414
|
| 44 |
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S 43.4671 38.6048 55.4440
|
| 45 |
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S 43.4438 38.6041 55.4287
|
| 46 |
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S 43.3672 38.5788 55.3891
|
| 47 |
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S 43.3009 38.5522 55.3713
|
| 48 |
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S 43.3152 38.4728 55.4473
|
| 49 |
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S 43.3965 38.4558 55.5006
|
| 50 |
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S 43.4522 38.5218 55.5683
|
| 51 |
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S 43.4835 38.6091 55.6175
|
| 52 |
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S 43.4844 38.6397 55.5811
|
| 53 |
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S 43.5352 38.6547 55.5926
|
| 54 |
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S 43.5897 38.6398 55.5881
|
| 55 |
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S 43.5898 38.6431 55.5757
|
| 56 |
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S 43.4982 38.6141 55.5849
|
| 57 |
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S 43.3766 38.5793 55.6194
|
| 58 |
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S 43.3010 38.5829 55.5995
|
| 59 |
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S 43.2251 38.6009 55.5351
|
| 60 |
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S 43.1580 38.6298 55.4833
|
| 61 |
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S 43.1616 38.5939 55.4605
|
| 62 |
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S 43.1652 38.5722 55.4776
|
| 63 |
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S 43.2581 38.5288 55.5831
|
| 64 |
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S 43.4060 38.4791 55.6638
|
| 65 |
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S 43.5229 38.3452 55.7196
|
| 66 |
+
S 43.5731 38.1982 55.6644
|
| 67 |
+
S 43.6457 38.1340 55.6782
|
| 68 |
+
S 43.7065 37.9179 55.7582
|
| 69 |
+
S 43.7256 37.6148 55.7447
|
| 70 |
+
S 43.6629 37.2628 55.6467
|
| 71 |
+
S 43.6226 36.8926 55.5824
|
1t31_ligand_native_343/MCpath30.xyz
ADDED
|
@@ -0,0 +1,64 @@
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| 1 |
+
62
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| 2 |
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62
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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S 43.6125 38.6905 55.0205
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| 10 |
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| 11 |
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| 12 |
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S 43.6979 38.5218 55.1672
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| 13 |
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S 43.6295 38.4978 55.2392
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| 14 |
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S 43.6064 38.4434 55.2402
|
| 15 |
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S 43.6198 38.4219 55.2773
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| 16 |
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S 43.6792 38.4945 55.2753
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| 17 |
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|
| 18 |
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S 43.6645 38.5617 55.2773
|
| 19 |
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S 43.6228 38.5286 55.3528
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| 20 |
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S 43.6676 38.5184 55.3344
|
| 21 |
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S 43.7047 38.6119 55.2755
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| 22 |
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S 43.7365 38.6783 55.1980
|
| 23 |
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S 43.7103 38.7039 55.1586
|
| 24 |
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S 43.6596 38.7612 55.1546
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| 25 |
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S 43.6195 38.8111 55.1161
|
| 26 |
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|
| 27 |
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S 43.6085 38.7844 55.1902
|
| 28 |
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S 43.6184 38.7918 55.2931
|
| 29 |
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S 43.5951 38.7780 55.3277
|
| 30 |
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S 43.4987 38.8009 55.3452
|
| 31 |
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S 43.4321 38.7451 55.4285
|
| 32 |
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S 43.3974 38.6397 55.4905
|
| 33 |
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S 43.4089 38.5485 55.5233
|
| 34 |
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S 43.4417 38.4447 55.5671
|
| 35 |
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S 43.4375 38.3464 55.6136
|
| 36 |
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S 43.3682 38.3174 55.6563
|
| 37 |
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S 43.3536 38.3345 55.6028
|
| 38 |
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S 43.3713 38.3101 55.4979
|
| 39 |
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S 43.3725 38.3500 55.4343
|
| 40 |
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S 43.4453 38.3997 55.4793
|
| 41 |
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S 43.5303 38.3715 55.5108
|
| 42 |
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S 43.5692 38.3333 55.5637
|
| 43 |
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S 43.6056 38.2444 55.6062
|
| 44 |
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S 43.6297 38.2000 55.6043
|
| 45 |
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S 43.6204 38.2599 55.6383
|
| 46 |
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S 43.6147 38.3737 55.6406
|
| 47 |
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S 43.6121 38.4628 55.5939
|
| 48 |
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S 43.5704 38.4736 55.4966
|
| 49 |
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S 43.5348 38.4090 55.4386
|
| 50 |
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S 43.4974 38.3620 55.4815
|
| 51 |
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S 43.5329 38.3057 55.5793
|
| 52 |
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S 43.6280 38.2423 55.6117
|
| 53 |
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S 43.6907 38.2593 55.6113
|
| 54 |
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S 43.7523 38.2048 55.6031
|
| 55 |
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S 43.7662 38.2184 55.5520
|
| 56 |
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| 57 |
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S 43.8061 38.2860 55.5378
|
| 58 |
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S 43.7778 38.2862 55.5230
|
| 59 |
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S 43.7419 38.2442 55.5401
|
| 60 |
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S 43.6627 38.1838 55.5096
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| 61 |
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S 43.5548 38.0629 55.5394
|
| 62 |
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S 43.5261 37.7771 55.5177
|
| 63 |
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S 43.5117 37.3757 55.4620
|
| 64 |
+
S 43.5093 36.9566 55.4073
|
1t31_ligand_native_343/MCpath31.xyz
ADDED
|
@@ -0,0 +1,210 @@
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| 1 |
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208
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| 2 |
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208
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| 3 |
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| 8 |
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| 10 |
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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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| 67 |
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| 74 |
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| 77 |
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| 190 |
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| 192 |
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| 195 |
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| 209 |
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|
| 210 |
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|
1t31_ligand_native_343/MCpath32.xyz
ADDED
|
@@ -0,0 +1,104 @@
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| 1 |
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102
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102
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 64 |
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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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| 94 |
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| 96 |
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| 97 |
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| 103 |
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|
| 104 |
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1t31_ligand_native_343/MCpath33.xyz
ADDED
|
@@ -0,0 +1,79 @@
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| 1 |
+
77
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| 2 |
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77
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| 3 |
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| 4 |
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| 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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| 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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| 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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S 43.3094 38.6458 55.7618
|
| 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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S 42.6941 38.5630 56.7979
|
| 77 |
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|
| 78 |
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|
| 79 |
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|
1t31_ligand_native_343/MCpath34.xyz
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
83
|
| 2 |
+
83
|
| 3 |
+
S 43.4117 38.5855 55.4051
|
| 4 |
+
S 43.4569 38.5603 55.3667
|
| 5 |
+
S 43.4841 38.5698 55.3747
|
| 6 |
+
S 43.5112 38.5638 55.3659
|
| 7 |
+
S 43.5331 38.6001 55.3100
|
| 8 |
+
S 43.5416 38.6583 55.2832
|
| 9 |
+
S 43.6037 38.6568 55.3105
|
| 10 |
+
S 43.6427 38.6395 55.3355
|
| 11 |
+
S 43.6128 38.6710 55.3414
|
| 12 |
+
S 43.5100 38.6982 55.2492
|
| 13 |
+
S 43.4330 38.6710 55.1430
|
| 14 |
+
S 43.4122 38.6215 55.1349
|
| 15 |
+
S 43.4271 38.5529 55.1529
|
| 16 |
+
S 43.4725 38.5776 55.1831
|
| 17 |
+
S 43.5690 38.5737 55.2298
|
| 18 |
+
S 43.6120 38.5664 55.2165
|
| 19 |
+
S 43.6234 38.5811 55.2275
|
| 20 |
+
S 43.6269 38.6651 55.3037
|
| 21 |
+
S 43.6378 38.7731 55.3699
|
| 22 |
+
S 43.6059 38.7972 55.3967
|
| 23 |
+
S 43.5237 38.7637 55.3896
|
| 24 |
+
S 43.5005 38.7199 55.3170
|
| 25 |
+
S 43.5453 38.6576 55.2919
|
| 26 |
+
S 43.4819 38.6911 55.3535
|
| 27 |
+
S 43.4784 38.7062 55.3606
|
| 28 |
+
S 43.5360 38.6050 55.3908
|
| 29 |
+
S 43.5839 38.5371 55.4227
|
| 30 |
+
S 43.6166 38.5009 55.4382
|
| 31 |
+
S 43.6675 38.4736 55.4700
|
| 32 |
+
S 43.6938 38.4219 55.4943
|
| 33 |
+
S 43.6992 38.4293 55.4901
|
| 34 |
+
S 43.7455 38.3773 55.5860
|
| 35 |
+
S 43.7808 38.3220 55.6819
|
| 36 |
+
S 43.7912 38.3297 55.6666
|
| 37 |
+
S 43.7793 38.3155 55.6461
|
| 38 |
+
S 43.7668 38.3362 55.6573
|
| 39 |
+
S 43.7265 38.3197 55.6507
|
| 40 |
+
S 43.6671 38.2940 55.5259
|
| 41 |
+
S 43.6078 38.2799 55.3557
|
| 42 |
+
S 43.5199 38.3197 55.2537
|
| 43 |
+
S 43.4252 38.4507 55.1875
|
| 44 |
+
S 43.4244 38.5591 55.1101
|
| 45 |
+
S 43.4587 38.6178 55.2176
|
| 46 |
+
S 43.4802 38.6386 55.3330
|
| 47 |
+
S 43.4884 38.6687 55.4136
|
| 48 |
+
S 43.4541 38.6978 55.4415
|
| 49 |
+
S 43.3913 38.7427 55.4008
|
| 50 |
+
S 43.3161 38.7601 55.4115
|
| 51 |
+
S 43.3093 38.7018 55.4689
|
| 52 |
+
S 43.2964 38.6174 55.5330
|
| 53 |
+
S 43.3148 38.5288 55.5264
|
| 54 |
+
S 43.3156 38.4665 55.5742
|
| 55 |
+
S 43.3023 38.3721 55.6253
|
| 56 |
+
S 43.2761 38.2706 55.7102
|
| 57 |
+
S 43.3450 38.1641 55.8185
|
| 58 |
+
S 43.3834 38.1547 55.9546
|
| 59 |
+
S 43.4596 38.1752 56.1005
|
| 60 |
+
S 43.5662 38.1803 56.3122
|
| 61 |
+
S 43.6784 38.1683 56.6024
|
| 62 |
+
S 43.7708 38.2234 56.8585
|
| 63 |
+
S 43.8300 38.3533 56.9681
|
| 64 |
+
S 43.8583 38.4072 57.0277
|
| 65 |
+
S 43.8506 38.4221 56.9555
|
| 66 |
+
S 43.8030 38.3247 56.8125
|
| 67 |
+
S 43.7405 38.2768 56.8125
|
| 68 |
+
S 43.7315 38.2248 56.9311
|
| 69 |
+
S 43.6965 38.2569 57.0414
|
| 70 |
+
S 43.6100 38.3539 57.0449
|
| 71 |
+
S 43.5506 38.4668 57.0134
|
| 72 |
+
S 43.5360 38.5441 57.0250
|
| 73 |
+
S 43.4865 38.5890 57.0354
|
| 74 |
+
S 43.5121 38.5625 57.0853
|
| 75 |
+
S 43.5494 38.5898 57.1306
|
| 76 |
+
S 43.5474 38.6500 57.1966
|
| 77 |
+
S 43.4667 38.6045 57.2596
|
| 78 |
+
S 43.3186 38.6379 57.3204
|
| 79 |
+
S 43.1311 38.7020 57.3011
|
| 80 |
+
S 42.9989 38.8014 57.2361
|
| 81 |
+
S 42.7933 38.9464 57.2059
|
| 82 |
+
S 42.5559 39.0687 57.2766
|
| 83 |
+
S 42.3369 39.0528 57.4011
|
| 84 |
+
S 42.1410 39.0133 57.4290
|
| 85 |
+
S 41.9841 38.9905 57.3569
|
1t31_ligand_native_343/MCpath35.xyz
ADDED
|
@@ -0,0 +1,19 @@
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| 1 |
+
17
|
| 2 |
+
17
|
| 3 |
+
S 43.5068 38.8187 55.3434
|
| 4 |
+
S 43.4542 38.7716 55.3655
|
| 5 |
+
S 43.4269 38.7696 55.3130
|
| 6 |
+
S 43.4010 38.7789 55.2117
|
| 7 |
+
S 43.4528 38.7734 55.1872
|
| 8 |
+
S 43.4948 38.7194 55.2607
|
| 9 |
+
S 43.4957 38.7254 55.2916
|
| 10 |
+
S 43.4973 38.7945 55.2552
|
| 11 |
+
S 43.5169 38.8248 55.2303
|
| 12 |
+
S 43.5077 38.8874 55.2166
|
| 13 |
+
S 43.4855 38.9128 55.1976
|
| 14 |
+
S 43.4280 38.9057 55.1529
|
| 15 |
+
S 43.3631 38.8499 55.1936
|
| 16 |
+
S 43.3110 38.8080 55.2541
|
| 17 |
+
S 43.2321 38.6595 55.3283
|
| 18 |
+
S 43.1116 38.4939 55.4456
|
| 19 |
+
S 42.9851 38.4298 55.5705
|
1t31_ligand_native_343/MCpath36.xyz
ADDED
|
@@ -0,0 +1,93 @@
|
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|
| 1 |
+
91
|
| 2 |
+
91
|
| 3 |
+
S 43.4760 38.5868 55.3047
|
| 4 |
+
S 43.4840 38.5893 55.3079
|
| 5 |
+
S 43.5154 38.6034 55.2990
|
| 6 |
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S 43.5354 38.5876 55.3026
|
| 7 |
+
S 43.5497 38.6301 55.2953
|
| 8 |
+
S 43.5475 38.7004 55.2700
|
| 9 |
+
S 43.5950 38.6716 55.2391
|
| 10 |
+
S 43.6034 38.6640 55.2631
|
| 11 |
+
S 43.5816 38.6325 55.2475
|
| 12 |
+
S 43.6008 38.6174 55.2501
|
| 13 |
+
S 43.6818 38.6241 55.2768
|
| 14 |
+
S 43.6973 38.6630 55.3002
|
| 15 |
+
S 43.7161 38.7151 55.3356
|
| 16 |
+
S 43.6727 38.7258 55.3319
|
| 17 |
+
S 43.6792 38.6973 55.2846
|
| 18 |
+
S 43.7673 38.6437 55.2482
|
| 19 |
+
S 43.8189 38.6232 55.2241
|
| 20 |
+
S 43.8143 38.6200 55.2090
|
| 21 |
+
S 43.7834 38.5737 55.1826
|
| 22 |
+
S 43.7431 38.4167 55.1646
|
| 23 |
+
S 43.7055 38.3318 55.1584
|
| 24 |
+
S 43.7324 38.2781 55.1616
|
| 25 |
+
S 43.7772 38.2868 55.2621
|
| 26 |
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S 43.7260 38.3381 55.3034
|
| 27 |
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S 43.6907 38.2910 55.3264
|
| 28 |
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S 43.7471 38.2364 55.3425
|
| 29 |
+
S 43.7981 38.2758 55.3226
|
| 30 |
+
S 43.7782 38.2501 55.3564
|
| 31 |
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S 43.6831 38.1334 55.4188
|
| 32 |
+
S 43.5263 38.0602 55.3906
|
| 33 |
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S 43.4243 38.0325 55.3585
|
| 34 |
+
S 43.4094 37.9268 55.3730
|
| 35 |
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S 43.3888 37.8047 55.4203
|
| 36 |
+
S 43.3888 37.7080 55.3959
|
| 37 |
+
S 43.3905 37.6443 55.3698
|
| 38 |
+
S 43.3706 37.6234 55.3529
|
| 39 |
+
S 43.3903 37.6221 55.3252
|
| 40 |
+
S 43.3648 37.5852 55.3192
|
| 41 |
+
S 43.3646 37.4728 55.3049
|
| 42 |
+
S 43.4361 37.3582 55.3096
|
| 43 |
+
S 43.4699 37.2694 55.3221
|
| 44 |
+
S 43.5034 37.2116 55.3224
|
| 45 |
+
S 43.5403 37.1454 55.2409
|
| 46 |
+
S 43.5821 37.1702 55.2350
|
| 47 |
+
S 43.5650 37.2133 55.2478
|
| 48 |
+
S 43.5036 37.3315 55.1812
|
| 49 |
+
S 43.4216 37.3304 55.1461
|
| 50 |
+
S 43.3033 37.2700 55.2229
|
| 51 |
+
S 43.2206 37.2549 55.2106
|
| 52 |
+
S 43.2139 37.2580 55.2199
|
| 53 |
+
S 43.2290 37.3003 55.2060
|
| 54 |
+
S 43.2921 37.3582 55.2496
|
| 55 |
+
S 43.4028 37.3678 55.3356
|
| 56 |
+
S 43.5050 37.3381 55.4009
|
| 57 |
+
S 43.5517 37.3599 55.3792
|
| 58 |
+
S 43.5294 37.3450 55.4444
|
| 59 |
+
S 43.4984 37.3472 55.5027
|
| 60 |
+
S 43.4928 37.3408 55.5918
|
| 61 |
+
S 43.4730 37.3191 55.7543
|
| 62 |
+
S 43.4641 37.2620 55.9138
|
| 63 |
+
S 43.4553 37.2915 56.1670
|
| 64 |
+
S 43.4460 37.3157 56.4327
|
| 65 |
+
S 43.4443 37.3693 56.7147
|
| 66 |
+
S 43.4825 37.4424 56.8829
|
| 67 |
+
S 43.4982 37.5099 56.8878
|
| 68 |
+
S 43.5194 37.5646 56.8755
|
| 69 |
+
S 43.5374 37.6126 56.8112
|
| 70 |
+
S 43.5505 37.7414 56.8153
|
| 71 |
+
S 43.5868 37.8374 56.8230
|
| 72 |
+
S 43.6948 37.8488 56.8964
|
| 73 |
+
S 43.8235 37.8442 57.0145
|
| 74 |
+
S 43.8911 37.8751 57.1159
|
| 75 |
+
S 43.8747 37.8702 57.2488
|
| 76 |
+
S 43.8371 37.8470 57.4159
|
| 77 |
+
S 43.7889 37.7740 57.5124
|
| 78 |
+
S 43.6675 37.7079 57.5978
|
| 79 |
+
S 43.5341 37.6429 57.6602
|
| 80 |
+
S 43.4270 37.6060 57.6795
|
| 81 |
+
S 43.3371 37.5836 57.7567
|
| 82 |
+
S 43.3335 37.5599 57.8380
|
| 83 |
+
S 43.3967 37.5115 57.8787
|
| 84 |
+
S 43.4185 37.4273 57.9321
|
| 85 |
+
S 43.4518 37.3050 58.0006
|
| 86 |
+
S 43.4345 37.1371 58.0283
|
| 87 |
+
S 43.4067 36.9857 58.0149
|
| 88 |
+
S 43.3280 36.8758 57.9693
|
| 89 |
+
S 43.2961 36.6857 57.9615
|
| 90 |
+
S 43.2815 36.5135 57.8918
|
| 91 |
+
S 43.3209 36.3896 57.8201
|
| 92 |
+
S 43.3236 36.2924 57.7891
|
| 93 |
+
S 43.3007 36.1903 57.7646
|
1t31_ligand_native_343/MCpath37.xyz
ADDED
|
@@ -0,0 +1,82 @@
|
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|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
+
S 43.5149 38.7826 55.5163
|
| 4 |
+
S 43.5282 38.8123 55.5119
|
| 5 |
+
S 43.5646 38.8674 55.4958
|
| 6 |
+
S 43.5439 38.8638 55.3958
|
| 7 |
+
S 43.5180 38.8144 55.3385
|
| 8 |
+
S 43.5748 38.7756 55.3185
|
| 9 |
+
S 43.5765 38.7567 55.2366
|
| 10 |
+
S 43.5763 38.7408 55.1815
|
| 11 |
+
S 43.6413 38.7710 55.2072
|
| 12 |
+
S 43.7219 38.7773 55.2510
|
| 13 |
+
S 43.7536 38.7739 55.2278
|
| 14 |
+
S 43.7444 38.7272 55.1573
|
| 15 |
+
S 43.6870 38.6668 55.1815
|
| 16 |
+
S 43.6374 38.6744 55.1466
|
| 17 |
+
S 43.6109 38.6731 55.1681
|
| 18 |
+
S 43.5756 38.6448 55.2442
|
| 19 |
+
S 43.5012 38.6329 55.3075
|
| 20 |
+
S 43.5061 38.6648 55.3555
|
| 21 |
+
S 43.5325 38.6285 55.3803
|
| 22 |
+
S 43.5265 38.5655 55.4692
|
| 23 |
+
S 43.5246 38.6043 55.4814
|
| 24 |
+
S 43.5711 38.5725 55.3116
|
| 25 |
+
S 43.5838 38.5193 55.2220
|
| 26 |
+
S 43.6070 38.4653 55.2445
|
| 27 |
+
S 43.7048 38.3545 55.3056
|
| 28 |
+
S 43.7407 38.3123 55.4336
|
| 29 |
+
S 43.6761 38.3197 55.4994
|
| 30 |
+
S 43.5880 38.4286 55.5389
|
| 31 |
+
S 43.5402 38.5118 55.4888
|
| 32 |
+
S 43.5444 38.5433 55.4361
|
| 33 |
+
S 43.5770 38.5630 55.4133
|
| 34 |
+
S 43.5403 38.5627 55.4413
|
| 35 |
+
S 43.4785 38.4971 55.5329
|
| 36 |
+
S 43.4249 38.4697 55.5588
|
| 37 |
+
S 43.3617 38.4576 55.5542
|
| 38 |
+
S 43.3207 38.3340 55.4913
|
| 39 |
+
S 43.3429 38.2964 55.4058
|
| 40 |
+
S 43.4294 38.2919 55.3331
|
| 41 |
+
S 43.4220 38.3050 55.2732
|
| 42 |
+
S 43.3964 38.2848 55.2582
|
| 43 |
+
S 43.4234 38.2770 55.2278
|
| 44 |
+
S 43.4317 38.2963 55.2127
|
| 45 |
+
S 43.4747 38.3228 55.3375
|
| 46 |
+
S 43.5304 38.4057 55.4939
|
| 47 |
+
S 43.5863 38.5532 55.5163
|
| 48 |
+
S 43.6537 38.6644 55.4358
|
| 49 |
+
S 43.6432 38.7177 55.4220
|
| 50 |
+
S 43.5864 38.7489 55.4584
|
| 51 |
+
S 43.5203 38.6773 55.5370
|
| 52 |
+
S 43.4707 38.6645 55.5674
|
| 53 |
+
S 43.3965 38.7333 55.5364
|
| 54 |
+
S 43.3534 38.7255 55.4872
|
| 55 |
+
S 43.3541 38.7085 55.4929
|
| 56 |
+
S 43.4215 38.6773 55.4995
|
| 57 |
+
S 43.5365 38.6568 55.4761
|
| 58 |
+
S 43.6327 38.6376 55.5191
|
| 59 |
+
S 43.7071 38.6335 55.6181
|
| 60 |
+
S 43.6697 38.5977 55.7103
|
| 61 |
+
S 43.6105 38.5195 55.7611
|
| 62 |
+
S 43.5763 38.4547 55.8616
|
| 63 |
+
S 43.5817 38.4327 56.1247
|
| 64 |
+
S 43.5606 38.4292 56.4622
|
| 65 |
+
S 43.4625 38.3788 56.7224
|
| 66 |
+
S 43.3890 38.2911 56.9316
|
| 67 |
+
S 43.3038 38.3161 57.1090
|
| 68 |
+
S 43.2497 38.4072 57.2009
|
| 69 |
+
S 43.2261 38.4792 57.2927
|
| 70 |
+
S 43.1527 38.5351 57.3320
|
| 71 |
+
S 43.0444 38.5652 57.2803
|
| 72 |
+
S 42.8724 38.5259 57.2070
|
| 73 |
+
S 42.6673 38.5475 57.1237
|
| 74 |
+
S 42.5438 38.6119 57.1291
|
| 75 |
+
S 42.4555 38.6471 57.1715
|
| 76 |
+
S 42.3660 38.6849 57.2324
|
| 77 |
+
S 42.2842 38.6906 57.2020
|
| 78 |
+
S 42.2172 38.6951 57.1368
|
| 79 |
+
S 42.1407 38.6840 57.1364
|
| 80 |
+
S 42.1122 38.6302 57.1526
|
| 81 |
+
S 42.0718 38.6018 57.1418
|
| 82 |
+
S 41.9952 38.6673 57.0923
|
1t31_ligand_native_343/MCpath38.xyz
ADDED
|
@@ -0,0 +1,39 @@
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| 1 |
+
37
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| 2 |
+
37
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| 3 |
+
S 43.3074 38.9356 55.4971
|
| 4 |
+
S 43.3271 38.8443 55.5043
|
| 5 |
+
S 43.3848 38.7655 55.4975
|
| 6 |
+
S 43.4380 38.7201 55.5197
|
| 7 |
+
S 43.4478 38.7681 55.4744
|
| 8 |
+
S 43.4757 38.8485 55.3648
|
| 9 |
+
S 43.5349 38.8771 55.2401
|
| 10 |
+
S 43.6000 38.8509 55.2000
|
| 11 |
+
S 43.6175 38.8468 55.2171
|
| 12 |
+
S 43.5530 38.8309 55.2277
|
| 13 |
+
S 43.5111 38.8066 55.2566
|
| 14 |
+
S 43.5058 38.8483 55.3016
|
| 15 |
+
S 43.5320 38.8123 55.3189
|
| 16 |
+
S 43.5445 38.7418 55.3450
|
| 17 |
+
S 43.5087 38.7500 55.3937
|
| 18 |
+
S 43.4903 38.7577 55.4750
|
| 19 |
+
S 43.5232 38.7276 55.5134
|
| 20 |
+
S 43.5030 38.7115 55.5408
|
| 21 |
+
S 43.4739 38.6669 55.5336
|
| 22 |
+
S 43.4625 38.5909 55.3949
|
| 23 |
+
S 43.4900 38.5269 55.2799
|
| 24 |
+
S 43.5111 38.5496 55.2352
|
| 25 |
+
S 43.5324 38.5076 55.2200
|
| 26 |
+
S 43.5194 38.5003 55.2169
|
| 27 |
+
S 43.4659 38.4899 55.1453
|
| 28 |
+
S 43.4683 38.4471 55.0544
|
| 29 |
+
S 43.5568 38.3549 55.0704
|
| 30 |
+
S 43.5755 38.2543 55.0797
|
| 31 |
+
S 43.5021 38.1900 55.0878
|
| 32 |
+
S 43.4508 38.1747 55.1405
|
| 33 |
+
S 43.4940 38.2058 55.1593
|
| 34 |
+
S 43.5540 38.2892 55.1538
|
| 35 |
+
S 43.5069 38.4777 55.1816
|
| 36 |
+
S 43.3539 38.6420 55.2120
|
| 37 |
+
S 43.2488 38.6768 55.3063
|
| 38 |
+
S 43.1306 38.7343 55.3853
|
| 39 |
+
S 43.0154 38.7949 55.5051
|
1t31_ligand_native_343/MCpath39.xyz
ADDED
|
@@ -0,0 +1,60 @@
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| 1 |
+
58
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| 2 |
+
58
|
| 3 |
+
S 43.5920 38.6022 55.3568
|
| 4 |
+
S 43.5824 38.6062 55.3418
|
| 5 |
+
S 43.5649 38.6338 55.4070
|
| 6 |
+
S 43.5387 38.6224 55.4451
|
| 7 |
+
S 43.5219 38.5795 55.4470
|
| 8 |
+
S 43.5699 38.4761 55.4228
|
| 9 |
+
S 43.6534 38.4291 55.4225
|
| 10 |
+
S 43.7287 38.4486 55.3768
|
| 11 |
+
S 43.7450 38.4956 55.2989
|
| 12 |
+
S 43.6938 38.5563 55.2929
|
| 13 |
+
S 43.6182 38.6089 55.2316
|
| 14 |
+
S 43.5752 38.6013 55.2505
|
| 15 |
+
S 43.5078 38.6669 55.2432
|
| 16 |
+
S 43.4248 38.7225 55.2688
|
| 17 |
+
S 43.3964 38.7751 55.2669
|
| 18 |
+
S 43.3737 38.7956 55.2225
|
| 19 |
+
S 43.3745 38.8094 55.2298
|
| 20 |
+
S 43.3757 38.7950 55.2636
|
| 21 |
+
S 43.3792 38.7579 55.3131
|
| 22 |
+
S 43.3817 38.6906 55.3571
|
| 23 |
+
S 43.3668 38.6688 55.3727
|
| 24 |
+
S 43.4439 38.6371 55.3645
|
| 25 |
+
S 43.5994 38.5933 55.3194
|
| 26 |
+
S 43.7084 38.4814 55.3088
|
| 27 |
+
S 43.7838 38.4015 55.3717
|
| 28 |
+
S 43.8760 38.4146 55.4061
|
| 29 |
+
S 43.8947 38.4201 55.4487
|
| 30 |
+
S 43.8792 38.4938 55.4534
|
| 31 |
+
S 43.8435 38.5735 55.4277
|
| 32 |
+
S 43.7980 38.6388 55.4177
|
| 33 |
+
S 43.7652 38.6395 55.4685
|
| 34 |
+
S 43.6539 38.5816 55.4752
|
| 35 |
+
S 43.5206 38.4752 55.4472
|
| 36 |
+
S 43.4460 38.3725 55.4264
|
| 37 |
+
S 43.4095 38.3795 55.4425
|
| 38 |
+
S 43.3389 38.4818 55.5323
|
| 39 |
+
S 43.3258 38.5620 55.5723
|
| 40 |
+
S 43.3176 38.5820 55.6193
|
| 41 |
+
S 43.2839 38.5620 55.6493
|
| 42 |
+
S 43.2816 38.5491 55.6451
|
| 43 |
+
S 43.2612 38.5460 55.6372
|
| 44 |
+
S 43.2510 38.5277 55.5847
|
| 45 |
+
S 43.2720 38.4640 55.5143
|
| 46 |
+
S 43.2966 38.3786 55.4492
|
| 47 |
+
S 43.3249 38.3308 55.3919
|
| 48 |
+
S 43.3550 38.2931 55.3080
|
| 49 |
+
S 43.3727 38.2259 55.1714
|
| 50 |
+
S 43.3935 38.2145 55.1002
|
| 51 |
+
S 43.4693 38.2501 55.1661
|
| 52 |
+
S 43.5660 38.2987 55.2086
|
| 53 |
+
S 43.6260 38.3460 55.2939
|
| 54 |
+
S 43.7263 38.2788 55.3560
|
| 55 |
+
S 43.8036 38.1620 55.4551
|
| 56 |
+
S 43.8424 38.0854 55.5681
|
| 57 |
+
S 43.8988 37.8807 55.6304
|
| 58 |
+
S 43.7962 37.5269 55.6291
|
| 59 |
+
S 43.6724 37.1995 55.6226
|
| 60 |
+
S 43.5994 37.0177 55.6379
|
1t31_ligand_native_343/MCpath4.xyz
ADDED
|
@@ -0,0 +1,20 @@
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| 1 |
+
18
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| 2 |
+
18
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| 3 |
+
S 43.8765 38.5830 55.2814
|
| 4 |
+
S 43.7649 38.6191 55.2401
|
| 5 |
+
S 43.7078 38.6395 55.2726
|
| 6 |
+
S 43.6378 38.6064 55.3235
|
| 7 |
+
S 43.6255 38.5207 55.3505
|
| 8 |
+
S 43.6808 38.4337 55.2798
|
| 9 |
+
S 43.7687 38.3968 55.1702
|
| 10 |
+
S 43.8005 38.3918 55.0892
|
| 11 |
+
S 43.8172 38.3943 55.0180
|
| 12 |
+
S 43.8514 38.4317 55.1146
|
| 13 |
+
S 43.8555 38.4518 55.2192
|
| 14 |
+
S 43.8313 38.4967 55.3054
|
| 15 |
+
S 43.7686 38.5817 55.3911
|
| 16 |
+
S 43.6741 38.6484 55.4456
|
| 17 |
+
S 43.5247 38.6547 55.4475
|
| 18 |
+
S 43.3358 38.5838 55.4503
|
| 19 |
+
S 43.1927 38.4613 55.5138
|
| 20 |
+
S 43.0225 38.4047 55.5575
|
1t31_ligand_native_343/MCpath40.xyz
ADDED
|
@@ -0,0 +1,48 @@
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| 1 |
+
46
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| 2 |
+
46
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| 3 |
+
S 43.7106 38.8027 55.2166
|
| 4 |
+
S 43.7403 38.8080 55.2681
|
| 5 |
+
S 43.6993 38.7812 55.2539
|
| 6 |
+
S 43.6263 38.7846 55.2640
|
| 7 |
+
S 43.5586 38.7686 55.3173
|
| 8 |
+
S 43.5222 38.7332 55.3302
|
| 9 |
+
S 43.5101 38.7174 55.3375
|
| 10 |
+
S 43.5261 38.7645 55.3370
|
| 11 |
+
S 43.5459 38.7673 55.2786
|
| 12 |
+
S 43.5518 38.7366 55.2266
|
| 13 |
+
S 43.6140 38.6977 55.1889
|
| 14 |
+
S 43.6422 38.7008 55.2338
|
| 15 |
+
S 43.6619 38.6858 55.2572
|
| 16 |
+
S 43.6924 38.6980 55.2954
|
| 17 |
+
S 43.7312 38.6585 55.3050
|
| 18 |
+
S 43.7115 38.6253 55.2857
|
| 19 |
+
S 43.7274 38.5612 55.3145
|
| 20 |
+
S 43.6925 38.5632 55.3420
|
| 21 |
+
S 43.6495 38.6269 55.4152
|
| 22 |
+
S 43.6590 38.7295 55.5197
|
| 23 |
+
S 43.6143 38.7559 55.5813
|
| 24 |
+
S 43.5660 38.7221 55.5720
|
| 25 |
+
S 43.5545 38.6586 55.5218
|
| 26 |
+
S 43.5661 38.6818 55.5031
|
| 27 |
+
S 43.5325 38.7533 55.4581
|
| 28 |
+
S 43.5277 38.7140 55.4075
|
| 29 |
+
S 43.5327 38.6367 55.3844
|
| 30 |
+
S 43.5751 38.6146 55.3971
|
| 31 |
+
S 43.6008 38.5790 55.4341
|
| 32 |
+
S 43.5949 38.5454 55.4136
|
| 33 |
+
S 43.5505 38.4927 55.3474
|
| 34 |
+
S 43.5445 38.3711 55.2884
|
| 35 |
+
S 43.5422 38.2604 55.2936
|
| 36 |
+
S 43.5317 38.2705 55.3344
|
| 37 |
+
S 43.4693 38.2170 55.4513
|
| 38 |
+
S 43.4001 38.1085 55.4725
|
| 39 |
+
S 43.3788 37.8842 55.5191
|
| 40 |
+
S 43.4134 37.6999 55.5784
|
| 41 |
+
S 43.4834 37.5234 55.6716
|
| 42 |
+
S 43.5346 37.2774 55.7008
|
| 43 |
+
S 43.5086 37.1450 55.6995
|
| 44 |
+
S 43.5041 37.1535 55.6725
|
| 45 |
+
S 43.6275 37.1666 55.6115
|
| 46 |
+
S 43.6778 37.2175 55.6199
|
| 47 |
+
S 43.6175 37.2517 55.5937
|
| 48 |
+
S 43.5528 37.1681 55.5655
|
1t31_ligand_native_343/MCpath41.xyz
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
+
139
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| 2 |
+
139
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| 3 |
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| 4 |
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| 8 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 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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| 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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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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S 43.3334 38.5077 55.3229
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| 63 |
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S 43.4120 38.4575 55.3708
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| 64 |
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S 43.4531 38.3491 55.3759
|
| 65 |
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S 43.4927 38.3375 55.4561
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| 66 |
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S 43.5112 38.4524 55.4959
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| 67 |
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S 43.5324 38.5586 55.5194
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| 68 |
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S 43.5955 38.5892 55.5012
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| 69 |
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S 43.6129 38.5637 55.4744
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| 70 |
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S 43.5786 38.5486 55.4771
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| 71 |
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S 43.5841 38.5140 55.5494
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| 72 |
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| 73 |
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| 74 |
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S 43.6098 38.3258 55.4568
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| 75 |
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S 43.6155 38.2656 55.4530
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| 76 |
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S 43.6646 38.2602 55.4361
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| 77 |
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S 43.7094 38.2769 55.4672
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| 78 |
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S 43.7539 38.3701 55.5232
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| 79 |
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S 43.8018 38.4560 55.5881
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| 80 |
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S 43.7973 38.4904 55.6650
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S 43.6270 38.4500 55.7630
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| 88 |
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S 43.2856 38.4118 57.5072
|
| 89 |
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S 43.2314 38.4304 57.6517
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| 90 |
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S 43.2266 38.4561 57.7269
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| 91 |
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S 43.1949 38.4472 57.7618
|
| 92 |
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S 43.1929 38.5024 57.7376
|
| 93 |
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S 43.2030 38.6146 57.7563
|
| 94 |
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S 43.2268 38.6580 57.7461
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| 95 |
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S 43.2690 38.5982 57.7473
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| 96 |
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S 43.3013 38.4576 57.7842
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| 97 |
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S 43.2801 38.4214 57.7482
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| 98 |
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S 43.2855 38.3817 57.7249
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| 99 |
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S 43.2817 38.3577 57.7855
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| 100 |
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S 43.2613 38.3797 57.8303
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| 101 |
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S 43.2888 38.3982 57.8260
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| 102 |
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S 43.3028 38.3870 57.7432
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| 103 |
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S 43.3902 38.3836 57.7173
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| 104 |
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S 43.4985 38.4447 57.7858
|
| 105 |
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S 43.6183 38.5192 57.8790
|
| 106 |
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S 43.6639 38.5146 57.9128
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| 107 |
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S 43.5931 38.4405 57.9594
|
| 108 |
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S 43.5580 38.3575 57.9884
|
| 109 |
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S 43.5916 38.3292 58.0270
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| 110 |
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S 43.6547 38.2779 58.1013
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| 111 |
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S 43.7375 38.2429 58.1458
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| 112 |
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S 43.8600 38.2165 58.1465
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| 113 |
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S 43.9105 38.2122 58.1260
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| 114 |
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S 43.8835 38.2915 58.0903
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| 115 |
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S 43.8396 38.3223 58.1101
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| 116 |
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S 43.7212 38.3436 58.1359
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| 117 |
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S 43.5845 38.3572 58.2272
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| 118 |
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S 43.5395 38.3308 58.3384
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| 119 |
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S 43.5761 38.3017 58.4305
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| 120 |
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S 43.5745 38.3197 58.4873
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| 121 |
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S 43.5203 38.2512 58.5511
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| 122 |
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S 43.4063 38.2476 58.5692
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| 123 |
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| 124 |
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S 43.2559 38.3111 58.8030
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| 125 |
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S 43.1383 38.3787 58.9794
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| 126 |
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S 43.0055 38.3635 59.0905
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| 127 |
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S 42.8337 38.3047 59.0920
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| 128 |
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S 42.5814 38.2526 59.0985
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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S 41.9640 38.4242 59.1429
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| 134 |
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S 41.9540 38.4675 59.1044
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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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S 41.1955 38.8602 58.7375
|
| 141 |
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S 41.0171 38.8892 58.6655
|
1t31_ligand_native_343/MCpath42.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
| 1 |
+
101
|
| 2 |
+
101
|
| 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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S 43.5585 38.4881 55.2536
|
| 13 |
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S 43.5304 38.5782 55.2963
|
| 14 |
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S 43.4557 38.6609 55.3060
|
| 15 |
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S 43.4937 38.6676 55.2648
|
| 16 |
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S 43.6102 38.6300 55.2386
|
| 17 |
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S 43.6932 38.6118 55.2370
|
| 18 |
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S 43.7356 38.5518 55.2897
|
| 19 |
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S 43.7930 38.5199 55.3206
|
| 20 |
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S 43.7758 38.5388 55.3518
|
| 21 |
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S 43.7537 38.5664 55.3749
|
| 22 |
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S 43.7124 38.5939 55.3286
|
| 23 |
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S 43.6600 38.6691 55.2930
|
| 24 |
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S 43.5855 38.6996 55.3173
|
| 25 |
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S 43.4887 38.7050 55.4071
|
| 26 |
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S 43.3477 38.6585 55.4860
|
| 27 |
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S 43.1992 38.5738 55.5813
|
| 28 |
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S 43.2215 38.5029 55.6306
|
| 29 |
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S 43.2863 38.4133 55.6348
|
| 30 |
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S 43.2973 38.4135 55.6460
|
| 31 |
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S 43.3339 38.3938 55.6077
|
| 32 |
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S 43.3914 38.3592 55.5215
|
| 33 |
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S 43.4212 38.4056 55.4394
|
| 34 |
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S 43.4704 38.3948 55.3845
|
| 35 |
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|
| 36 |
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S 43.4485 38.4856 55.2952
|
| 37 |
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S 43.5437 38.6844 55.3437
|
| 38 |
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S 43.6537 38.8977 55.4328
|
| 39 |
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S 43.7189 39.0148 55.4782
|
| 40 |
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S 43.7405 38.9716 55.5077
|
| 41 |
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S 43.7137 38.8343 55.5491
|
| 42 |
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S 43.6767 38.7431 55.5975
|
| 43 |
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S 43.5798 38.6728 55.5739
|
| 44 |
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S 43.4542 38.6370 55.4419
|
| 45 |
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S 43.3450 38.5461 55.3130
|
| 46 |
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S 43.2427 38.5079 55.2585
|
| 47 |
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S 43.1683 38.5251 55.3355
|
| 48 |
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S 43.1242 38.5345 55.4360
|
| 49 |
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S 43.1070 38.5828 55.4873
|
| 50 |
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S 43.0667 38.6340 55.4549
|
| 51 |
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S 43.0871 38.6052 55.4660
|
| 52 |
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S 43.2020 38.5825 55.5635
|
| 53 |
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S 43.2949 38.5652 55.6522
|
| 54 |
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S 43.3537 38.5057 55.6601
|
| 55 |
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S 43.4838 38.4390 55.6185
|
| 56 |
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S 43.6222 38.3536 55.5938
|
| 57 |
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S 43.6494 38.2333 55.6201
|
| 58 |
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S 43.6500 38.1757 55.6268
|
| 59 |
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S 43.6705 38.1556 55.5722
|
| 60 |
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S 43.6932 38.1571 55.5067
|
| 61 |
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S 43.7156 38.2285 55.4914
|
| 62 |
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S 43.7628 38.3674 55.5140
|
| 63 |
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S 43.8170 38.4681 55.5137
|
| 64 |
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S 43.7944 38.5974 55.4945
|
| 65 |
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S 43.7899 38.5795 55.5480
|
| 66 |
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S 43.7430 38.5149 55.5822
|
| 67 |
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S 43.6647 38.5550 55.5503
|
| 68 |
+
S 43.6140 38.6279 55.5322
|
| 69 |
+
S 43.6077 38.6044 55.5894
|
| 70 |
+
S 43.6194 38.5580 55.6169
|
| 71 |
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S 43.6319 38.5590 55.6631
|
| 72 |
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S 43.6862 38.4876 55.6432
|
| 73 |
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S 43.6939 38.4402 55.6455
|
| 74 |
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S 43.6175 38.4210 55.6352
|
| 75 |
+
S 43.6057 38.4165 55.6464
|
| 76 |
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S 43.5867 38.4762 55.6505
|
| 77 |
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S 43.6577 38.4486 55.6170
|
| 78 |
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S 43.7020 38.3516 55.5385
|
| 79 |
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S 43.7284 38.3771 55.4126
|
| 80 |
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S 43.6926 38.4860 55.3377
|
| 81 |
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S 43.6744 38.5101 55.3728
|
| 82 |
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S 43.6408 38.5416 55.5103
|
| 83 |
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S 43.6133 38.5729 55.6494
|
| 84 |
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S 43.6170 38.5343 55.7615
|
| 85 |
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S 43.6024 38.5014 55.8083
|
| 86 |
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S 43.5852 38.5094 55.8525
|
| 87 |
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S 43.5853 38.4588 56.2313
|
| 88 |
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S 43.5623 38.4244 56.7348
|
| 89 |
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S 43.5273 38.4611 57.1794
|
| 90 |
+
S 43.5512 38.5425 57.4469
|
| 91 |
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S 43.5612 38.5965 57.6336
|
| 92 |
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S 43.5607 38.5704 57.7606
|
| 93 |
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S 43.4924 38.4976 57.8023
|
| 94 |
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S 43.4476 38.4781 57.7290
|
| 95 |
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S 43.3739 38.4757 57.6894
|
| 96 |
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S 43.2527 38.4717 57.6786
|
| 97 |
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S 43.1273 38.4789 57.6605
|
| 98 |
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S 42.9576 38.5474 57.6718
|
| 99 |
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S 42.7640 38.6453 57.6532
|
| 100 |
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S 42.5876 38.7485 57.6091
|
| 101 |
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S 42.3884 38.8387 57.5193
|
| 102 |
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S 42.1646 38.8762 57.4968
|
| 103 |
+
S 41.9917 38.9545 57.3857
|
1t31_ligand_native_343/MCpath43.xyz
ADDED
|
@@ -0,0 +1,54 @@
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|
| 1 |
+
52
|
| 2 |
+
52
|
| 3 |
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S 43.5754 38.6519 55.3477
|
| 4 |
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S 43.5939 38.6216 55.2966
|
| 5 |
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S 43.5995 38.6279 55.2434
|
| 6 |
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S 43.6273 38.7063 55.2540
|
| 7 |
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S 43.6594 38.7231 55.2420
|
| 8 |
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S 43.6948 38.6623 55.2042
|
| 9 |
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S 43.7284 38.6447 55.1335
|
| 10 |
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S 43.7525 38.6386 55.1651
|
| 11 |
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S 43.8364 38.6283 55.2288
|
| 12 |
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S 43.7869 38.5562 55.2565
|
| 13 |
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S 43.6888 38.5018 55.2163
|
| 14 |
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S 43.6091 38.5321 55.1843
|
| 15 |
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S 43.5308 38.5710 55.1946
|
| 16 |
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S 43.4599 38.5805 55.1384
|
| 17 |
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S 43.3725 38.5457 55.0453
|
| 18 |
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S 43.3185 38.5145 55.0286
|
| 19 |
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S 43.3674 38.5127 55.1661
|
| 20 |
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S 43.4545 38.5875 55.3379
|
| 21 |
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S 43.5447 38.5991 55.4346
|
| 22 |
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S 43.6331 38.5759 55.4893
|
| 23 |
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S 43.6233 38.6089 55.5378
|
| 24 |
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S 43.5387 38.6651 55.5579
|
| 25 |
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S 43.4646 38.6616 55.5028
|
| 26 |
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S 43.4079 38.6741 55.4960
|
| 27 |
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S 43.3909 38.7028 55.5093
|
| 28 |
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S 43.4297 38.6520 55.4698
|
| 29 |
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S 43.4402 38.5900 55.4682
|
| 30 |
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S 43.4548 38.5834 55.4784
|
| 31 |
+
S 43.4442 38.5428 55.4401
|
| 32 |
+
S 43.4030 38.5185 55.3130
|
| 33 |
+
S 43.3788 38.4750 55.2328
|
| 34 |
+
S 43.4023 38.4181 55.2445
|
| 35 |
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S 43.4747 38.4204 55.2566
|
| 36 |
+
S 43.5850 38.5142 55.2337
|
| 37 |
+
S 43.5880 38.5858 55.2383
|
| 38 |
+
S 43.5505 38.6801 55.3294
|
| 39 |
+
S 43.4848 38.7243 55.4549
|
| 40 |
+
S 43.4621 38.6939 55.4652
|
| 41 |
+
S 43.4500 38.6214 55.5014
|
| 42 |
+
S 43.4564 38.5586 55.5228
|
| 43 |
+
S 43.4788 38.5051 55.5735
|
| 44 |
+
S 43.5493 38.4702 55.6347
|
| 45 |
+
S 43.5581 38.4403 55.6795
|
| 46 |
+
S 43.5225 38.3647 55.8019
|
| 47 |
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S 43.5703 38.2717 55.9242
|
| 48 |
+
S 43.6642 38.1790 56.1655
|
| 49 |
+
S 43.6696 38.0861 56.4403
|
| 50 |
+
S 43.6762 37.9573 56.5400
|
| 51 |
+
S 43.6567 37.7797 56.5384
|
| 52 |
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S 43.6487 37.5878 56.6155
|
| 53 |
+
S 43.6273 37.3774 56.7422
|
| 54 |
+
S 43.5658 37.1599 56.8083
|
1t31_ligand_native_343/MCpath44.xyz
ADDED
|
@@ -0,0 +1,77 @@
|
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|
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
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S 43.2318 38.6827 55.4908
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| 4 |
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| 5 |
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| 6 |
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S 43.2958 38.5616 55.2945
|
| 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 43.4275 38.4675 55.4688
|
| 15 |
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S 43.4833 38.4461 55.4304
|
| 16 |
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S 43.5012 38.4765 55.3828
|
| 17 |
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S 43.5989 38.5035 55.3558
|
| 18 |
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S 43.6859 38.5159 55.3611
|
| 19 |
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S 43.7315 38.5161 55.3141
|
| 20 |
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S 43.7699 38.5149 55.3307
|
| 21 |
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S 43.7594 38.4549 55.3878
|
| 22 |
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S 43.7922 38.4218 55.4166
|
| 23 |
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S 43.7844 38.4281 55.4644
|
| 24 |
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S 43.8153 38.4165 55.4254
|
| 25 |
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S 43.8491 38.4076 55.3385
|
| 26 |
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S 43.7997 38.4084 55.3297
|
| 27 |
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S 43.7312 38.3953 55.4083
|
| 28 |
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S 43.6126 38.3651 55.4271
|
| 29 |
+
S 43.5368 38.3378 55.3982
|
| 30 |
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S 43.5403 38.3478 55.4031
|
| 31 |
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S 43.5632 38.4661 55.3933
|
| 32 |
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S 43.6226 38.6352 55.3979
|
| 33 |
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S 43.6648 38.7893 55.3847
|
| 34 |
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S 43.6625 38.9181 55.3685
|
| 35 |
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S 43.6336 38.9349 55.3608
|
| 36 |
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S 43.5739 38.8754 55.4182
|
| 37 |
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S 43.5743 38.7763 55.4784
|
| 38 |
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S 43.5710 38.6850 55.4777
|
| 39 |
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S 43.5368 38.6159 55.4904
|
| 40 |
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S 43.5314 38.5773 55.5061
|
| 41 |
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S 43.5077 38.5119 55.5286
|
| 42 |
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S 43.4472 38.5726 55.5006
|
| 43 |
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S 43.3971 38.5916 55.3940
|
| 44 |
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S 43.4197 38.6120 55.3217
|
| 45 |
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S 43.4436 38.6383 55.3900
|
| 46 |
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S 43.4813 38.6044 55.5009
|
| 47 |
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S 43.4818 38.5417 55.5760
|
| 48 |
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S 43.4397 38.5040 55.5995
|
| 49 |
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S 43.4477 38.4452 55.6191
|
| 50 |
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S 43.4626 38.3708 55.6018
|
| 51 |
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S 43.5213 38.3546 55.5177
|
| 52 |
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S 43.6112 38.4337 55.4934
|
| 53 |
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S 43.6348 38.5749 55.5130
|
| 54 |
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S 43.6533 38.5821 55.4985
|
| 55 |
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S 43.6589 38.4841 55.4469
|
| 56 |
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S 43.6767 38.3918 55.4169
|
| 57 |
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S 43.7094 38.3411 55.4496
|
| 58 |
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S 43.7358 38.3753 55.5254
|
| 59 |
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S 43.6970 38.4351 55.5594
|
| 60 |
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S 43.6007 38.4446 55.5863
|
| 61 |
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S 43.5016 38.4591 55.6134
|
| 62 |
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S 43.4033 38.4652 55.6064
|
| 63 |
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S 43.3451 38.4822 55.6404
|
| 64 |
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S 43.3503 38.5446 55.6195
|
| 65 |
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S 43.3869 38.6462 55.5864
|
| 66 |
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S 43.4358 38.6518 55.5206
|
| 67 |
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S 43.4874 38.6490 55.3930
|
| 68 |
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S 43.5341 38.6068 55.3094
|
| 69 |
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S 43.6118 38.5550 55.2935
|
| 70 |
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S 43.6463 38.4859 55.2984
|
| 71 |
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S 43.6042 38.3433 55.3658
|
| 72 |
+
S 43.5565 38.2437 55.4090
|
| 73 |
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S 43.5336 38.1616 55.4964
|
| 74 |
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S 43.5823 38.0456 55.6150
|
| 75 |
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S 43.6072 37.7708 55.6620
|
| 76 |
+
S 43.6057 37.3891 55.7111
|
| 77 |
+
S 43.6004 36.9979 55.6812
|
1t31_ligand_native_343/MCpath45.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
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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 43.4457 38.3966 55.4622
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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S 43.5521 38.6618 55.3072
|
| 19 |
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S 43.6157 38.5581 55.3214
|
| 20 |
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S 43.6178 38.4361 55.3724
|
| 21 |
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S 43.6415 38.3302 55.3755
|
| 22 |
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S 43.7097 38.3028 55.2491
|
| 23 |
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S 43.7013 38.3240 55.1882
|
| 24 |
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S 43.6703 38.3471 55.2090
|
| 25 |
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S 43.6802 38.3746 55.2425
|
| 26 |
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S 43.6626 38.3575 55.2700
|
| 27 |
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S 43.6450 38.3895 55.2872
|
| 28 |
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S 43.6129 38.5002 55.2611
|
| 29 |
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S 43.5254 38.6136 55.3019
|
| 30 |
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S 43.4155 38.6281 55.2853
|
| 31 |
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S 43.3252 38.6190 55.3023
|
| 32 |
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S 43.2914 38.5868 55.3611
|
| 33 |
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S 43.2657 38.6042 55.4529
|
| 34 |
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S 43.2059 38.6437 55.5388
|
| 35 |
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S 43.2432 38.6316 55.6150
|
| 36 |
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S 43.2912 38.6481 55.6726
|
| 37 |
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S 43.3122 38.7264 55.6641
|
| 38 |
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S 43.3268 38.7596 55.5872
|
| 39 |
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S 43.4199 38.7280 55.5396
|
| 40 |
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S 43.4603 38.6745 55.5587
|
| 41 |
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S 43.5285 38.6391 55.5757
|
| 42 |
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S 43.5329 38.5904 55.5457
|
| 43 |
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S 43.5061 38.5828 55.4405
|
| 44 |
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S 43.5055 38.5567 55.4374
|
| 45 |
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S 43.5131 38.6068 55.4434
|
| 46 |
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S 43.5903 38.6646 55.4116
|
| 47 |
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S 43.6633 38.7066 55.4206
|
| 48 |
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S 43.6302 38.7624 55.4558
|
| 49 |
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S 43.5582 38.7628 55.4894
|
| 50 |
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S 43.5284 38.7600 55.5307
|
| 51 |
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S 43.4925 38.7126 55.5802
|
| 52 |
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S 43.4483 38.6391 55.6204
|
| 53 |
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S 43.3984 38.6135 55.6259
|
| 54 |
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S 43.3709 38.5921 55.6094
|
| 55 |
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S 43.3636 38.5836 55.6366
|
| 56 |
+
S 43.3789 38.5651 55.6278
|
| 57 |
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S 43.4189 38.5852 55.5935
|
| 58 |
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S 43.4780 38.5818 55.6232
|
| 59 |
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S 43.4856 38.5447 55.6393
|
| 60 |
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S 43.5309 38.5285 55.5674
|
| 61 |
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S 43.6096 38.5428 55.5148
|
| 62 |
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S 43.7141 38.5532 55.4950
|
| 63 |
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S 43.7877 38.5945 55.4645
|
| 64 |
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S 43.7851 38.5451 55.4556
|
| 65 |
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S 43.7882 38.4986 55.4560
|
| 66 |
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S 43.8028 38.4221 55.4551
|
| 67 |
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S 43.8064 38.3961 55.5130
|
| 68 |
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S 43.8103 38.4290 55.5863
|
| 69 |
+
S 43.8486 38.4363 55.5829
|
| 70 |
+
S 43.8988 38.3966 55.6132
|
| 71 |
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S 43.9423 38.3426 55.6819
|
| 72 |
+
S 43.8911 38.3212 55.6811
|
| 73 |
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S 43.7477 38.2820 55.5605
|
| 74 |
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S 43.6155 38.3239 55.5523
|
| 75 |
+
S 43.6137 38.3882 55.6040
|
| 76 |
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S 43.6677 38.4027 55.6489
|
| 77 |
+
S 43.6870 38.4001 55.6981
|
| 78 |
+
S 43.7379 38.3434 55.7323
|
| 79 |
+
S 43.7234 38.3126 55.7772
|
| 80 |
+
S 43.6127 38.2983 55.8037
|
| 81 |
+
S 43.4783 38.2495 55.8136
|
| 82 |
+
S 43.3040 38.2030 55.7424
|
| 83 |
+
S 43.1444 38.1715 55.6372
|
| 84 |
+
S 42.9956 38.1477 55.6053
|
1t31_ligand_native_343/MCpath46.xyz
ADDED
|
@@ -0,0 +1,252 @@
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| 1 |
+
250
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| 2 |
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250
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| 213 |
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| 214 |
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| 215 |
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| 216 |
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| 220 |
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| 221 |
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| 222 |
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| 223 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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| 239 |
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| 240 |
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| 241 |
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| 242 |
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| 243 |
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S 43.3244 38.5411 55.5064
|
| 244 |
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S 43.3468 38.4761 55.4763
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| 245 |
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|
| 246 |
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| 247 |
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| 248 |
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| 249 |
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S 43.0841 38.7628 55.4317
|
| 250 |
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S 43.0840 38.7354 55.4417
|
| 251 |
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|
| 252 |
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S 43.0029 38.7245 55.4535
|
1t31_ligand_native_343/MCpath47.xyz
ADDED
|
@@ -0,0 +1,165 @@
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| 1 |
+
163
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| 2 |
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163
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| 3 |
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| 165 |
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1t31_ligand_native_343/MCpath48.xyz
ADDED
|
@@ -0,0 +1,55 @@
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| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
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| 4 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 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 43.6151 38.6113 55.0426
|
| 20 |
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S 43.6184 38.6631 55.0378
|
| 21 |
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S 43.6089 38.7177 54.9980
|
| 22 |
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S 43.6007 38.8081 54.9516
|
| 23 |
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S 43.5834 38.8047 54.9998
|
| 24 |
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S 43.6256 38.6967 55.0911
|
| 25 |
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|
| 26 |
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S 43.7377 38.6997 55.3457
|
| 27 |
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S 43.7138 38.7734 55.3784
|
| 28 |
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S 43.6727 38.7557 55.3673
|
| 29 |
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S 43.5554 38.7026 55.4051
|
| 30 |
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S 43.5028 38.6322 55.4326
|
| 31 |
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S 43.4623 38.5735 55.5225
|
| 32 |
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S 43.5088 38.4684 55.6231
|
| 33 |
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S 43.5633 38.4267 55.6921
|
| 34 |
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S 43.5467 38.4363 55.8294
|
| 35 |
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S 43.5784 38.4479 55.9742
|
| 36 |
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S 43.6652 38.3995 56.1170
|
| 37 |
+
S 43.6731 38.3703 56.2023
|
| 38 |
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S 43.7249 38.3395 56.2587
|
| 39 |
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S 43.7870 38.3802 56.3226
|
| 40 |
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S 43.7228 38.4630 56.4448
|
| 41 |
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S 43.6747 38.4544 56.5791
|
| 42 |
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S 43.6374 38.4211 56.6098
|
| 43 |
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S 43.5224 38.4063 56.5461
|
| 44 |
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S 43.4135 38.4115 56.5211
|
| 45 |
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S 43.3243 38.4292 56.5900
|
| 46 |
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S 43.2150 38.4014 56.6885
|
| 47 |
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S 43.0911 38.3938 56.7971
|
| 48 |
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|
| 49 |
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S 43.0760 38.4648 56.8070
|
| 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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|
1t31_ligand_native_343/MCpath49.xyz
ADDED
|
@@ -0,0 +1,71 @@
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|
| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
+
S 43.4476 38.7862 55.3640
|
| 4 |
+
S 43.4347 38.6761 55.3377
|
| 5 |
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S 43.4455 38.5643 55.3208
|
| 6 |
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S 43.4382 38.5382 55.3309
|
| 7 |
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S 43.4757 38.5207 55.2902
|
| 8 |
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S 43.5141 38.4579 55.2745
|
| 9 |
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S 43.5268 38.3914 55.3199
|
| 10 |
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S 43.5911 38.4235 55.3285
|
| 11 |
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S 43.5743 38.5429 55.2859
|
| 12 |
+
S 43.5766 38.6250 55.2154
|
| 13 |
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S 43.5450 38.6439 55.1646
|
| 14 |
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S 43.5246 38.5848 55.1684
|
| 15 |
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S 43.5604 38.5337 55.2065
|
| 16 |
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S 43.5397 38.4872 55.2078
|
| 17 |
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S 43.4775 38.4616 55.2286
|
| 18 |
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S 43.4921 38.4814 55.3379
|
| 19 |
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S 43.4950 38.5471 55.4001
|
| 20 |
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S 43.5382 38.5719 55.4394
|
| 21 |
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S 43.5639 38.5791 55.4233
|
| 22 |
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S 43.5881 38.6199 55.3954
|
| 23 |
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S 43.6171 38.6966 55.3270
|
| 24 |
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S 43.6131 38.7718 55.2457
|
| 25 |
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S 43.6220 38.7941 55.2580
|
| 26 |
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S 43.6950 38.7158 55.1910
|
| 27 |
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S 43.8415 38.6156 55.2042
|
| 28 |
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S 43.8288 38.5612 55.1656
|
| 29 |
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S 43.7013 38.5610 55.1361
|
| 30 |
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S 43.5910 38.5804 55.1423
|
| 31 |
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S 43.5908 38.5693 55.2464
|
| 32 |
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S 43.5949 38.5480 55.2777
|
| 33 |
+
S 43.5683 38.4958 55.2782
|
| 34 |
+
S 43.5102 38.4191 55.2833
|
| 35 |
+
S 43.4637 38.3942 55.3050
|
| 36 |
+
S 43.4749 38.4436 55.2915
|
| 37 |
+
S 43.4908 38.5521 55.2929
|
| 38 |
+
S 43.5292 38.6007 55.3487
|
| 39 |
+
S 43.5119 38.6307 55.4049
|
| 40 |
+
S 43.4997 38.6568 55.4899
|
| 41 |
+
S 43.5317 38.6712 55.6140
|
| 42 |
+
S 43.4917 38.6166 55.6915
|
| 43 |
+
S 43.4028 38.6012 55.6668
|
| 44 |
+
S 43.2991 38.6175 55.5869
|
| 45 |
+
S 43.2962 38.6637 55.4864
|
| 46 |
+
S 43.3359 38.6506 55.5208
|
| 47 |
+
S 43.3804 38.6149 55.5844
|
| 48 |
+
S 43.4074 38.5443 55.6614
|
| 49 |
+
S 43.4348 38.5666 55.7417
|
| 50 |
+
S 43.4329 38.6037 55.7583
|
| 51 |
+
S 43.4668 38.5619 55.7503
|
| 52 |
+
S 43.4448 38.5853 55.7984
|
| 53 |
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S 43.4278 38.6414 55.9003
|
| 54 |
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S 43.4832 38.6685 56.0993
|
| 55 |
+
S 43.5659 38.7002 56.3123
|
| 56 |
+
S 43.5414 38.6975 56.4429
|
| 57 |
+
S 43.4750 38.6611 56.5056
|
| 58 |
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S 43.4292 38.6568 56.6382
|
| 59 |
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S 43.4061 38.5713 56.7673
|
| 60 |
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S 43.3723 38.4841 56.8769
|
| 61 |
+
S 43.3043 38.4065 56.8785
|
| 62 |
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S 43.2697 38.3073 56.8717
|
| 63 |
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S 43.2403 38.1806 56.8963
|
| 64 |
+
S 43.2005 38.0749 56.9084
|
| 65 |
+
S 43.1484 37.9806 56.9199
|
| 66 |
+
S 43.0930 37.9016 56.9154
|
| 67 |
+
S 43.0867 37.7531 56.8750
|
| 68 |
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S 43.1203 37.7030 56.7672
|
| 69 |
+
S 43.1513 37.5930 56.7167
|
| 70 |
+
S 43.1565 37.3677 56.6991
|
| 71 |
+
S 43.2515 37.1061 56.8067
|
1t31_ligand_native_343/MCpath5.xyz
ADDED
|
@@ -0,0 +1,29 @@
|
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| 1 |
+
27
|
| 2 |
+
27
|
| 3 |
+
S 43.6699 38.5898 55.3858
|
| 4 |
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S 43.6640 38.6336 55.3279
|
| 5 |
+
S 43.6847 38.6274 55.2918
|
| 6 |
+
S 43.7389 38.6134 55.2747
|
| 7 |
+
S 43.7568 38.6289 55.2508
|
| 8 |
+
S 43.7909 38.5622 55.2198
|
| 9 |
+
S 43.8080 38.5462 55.1655
|
| 10 |
+
S 43.7955 38.5973 55.1176
|
| 11 |
+
S 43.7783 38.5827 55.0877
|
| 12 |
+
S 43.7941 38.5500 55.0438
|
| 13 |
+
S 43.8250 38.6130 55.0263
|
| 14 |
+
S 43.8474 38.6553 55.0397
|
| 15 |
+
S 43.8576 38.5894 55.0484
|
| 16 |
+
S 43.8429 38.5372 55.1244
|
| 17 |
+
S 43.7971 38.4969 55.1532
|
| 18 |
+
S 43.7332 38.5333 55.1229
|
| 19 |
+
S 43.6307 38.6179 55.0361
|
| 20 |
+
S 43.6093 38.6450 54.9508
|
| 21 |
+
S 43.6170 38.6494 54.9117
|
| 22 |
+
S 43.5673 38.6577 54.9968
|
| 23 |
+
S 43.5111 38.6516 55.1157
|
| 24 |
+
S 43.4786 38.5366 55.1781
|
| 25 |
+
S 43.4887 38.4594 55.3428
|
| 26 |
+
S 43.4657 38.4397 55.3952
|
| 27 |
+
S 43.3356 38.4385 55.3600
|
| 28 |
+
S 43.1098 38.4703 55.3357
|
| 29 |
+
S 42.9852 38.4919 55.4065
|
1t31_ligand_native_343/MCpath50.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
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| 2 |
+
50
|
| 3 |
+
S 43.7735 38.7379 55.2104
|
| 4 |
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S 43.7212 38.8018 55.2686
|
| 5 |
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S 43.6240 38.8334 55.4146
|
| 6 |
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S 43.5661 38.8169 55.4478
|
| 7 |
+
S 43.5424 38.8252 55.3785
|
| 8 |
+
S 43.5771 38.8597 55.3332
|
| 9 |
+
S 43.6266 38.8428 55.2907
|
| 10 |
+
S 43.7147 38.7738 55.1834
|
| 11 |
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S 43.7516 38.7380 55.1606
|
| 12 |
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S 43.6676 38.7165 55.2129
|
| 13 |
+
S 43.6309 38.6993 55.2630
|
| 14 |
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S 43.6073 38.7372 55.2705
|
| 15 |
+
S 43.5756 38.7714 55.3205
|
| 16 |
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S 43.5133 38.7214 55.3507
|
| 17 |
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S 43.4777 38.6951 55.4478
|
| 18 |
+
S 43.4169 38.6872 55.5402
|
| 19 |
+
S 43.3633 38.6296 55.5543
|
| 20 |
+
S 43.3035 38.6120 55.5597
|
| 21 |
+
S 43.3053 38.6894 55.5863
|
| 22 |
+
S 43.3391 38.8024 55.5943
|
| 23 |
+
S 43.3963 38.8719 55.6569
|
| 24 |
+
S 43.4247 38.8550 55.6726
|
| 25 |
+
S 43.4146 38.8254 55.6589
|
| 26 |
+
S 43.4198 38.7348 55.6227
|
| 27 |
+
S 43.4845 38.6640 55.5728
|
| 28 |
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S 43.4837 38.5574 55.4883
|
| 29 |
+
S 43.4703 38.5549 55.4348
|
| 30 |
+
S 43.4762 38.5289 55.4448
|
| 31 |
+
S 43.4145 38.4987 55.4355
|
| 32 |
+
S 43.3456 38.4706 55.3920
|
| 33 |
+
S 43.3418 38.4520 55.3303
|
| 34 |
+
S 43.3312 38.4277 55.3677
|
| 35 |
+
S 43.4101 38.2897 55.3849
|
| 36 |
+
S 43.4733 38.1313 55.2791
|
| 37 |
+
S 43.5406 37.9786 55.1860
|
| 38 |
+
S 43.5871 37.8633 55.2598
|
| 39 |
+
S 43.6237 37.7676 55.3555
|
| 40 |
+
S 43.6918 37.6659 55.3507
|
| 41 |
+
S 43.7421 37.5837 55.4263
|
| 42 |
+
S 43.8151 37.4821 55.5000
|
| 43 |
+
S 43.8544 37.3746 55.4806
|
| 44 |
+
S 43.8155 37.3028 55.4710
|
| 45 |
+
S 43.7579 37.2566 55.4597
|
| 46 |
+
S 43.6490 37.2492 55.4142
|
| 47 |
+
S 43.5414 37.3026 55.3894
|
| 48 |
+
S 43.4697 37.3285 55.4089
|
| 49 |
+
S 43.4014 37.2922 55.4467
|
| 50 |
+
S 43.4399 37.2533 55.4414
|
| 51 |
+
S 43.5519 37.2082 55.3826
|
| 52 |
+
S 43.5573 37.1624 55.3571
|
1t31_ligand_native_343/MCpath6.xyz
ADDED
|
@@ -0,0 +1,76 @@
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|
| 1 |
+
74
|
| 2 |
+
74
|
| 3 |
+
S 43.5738 38.5843 55.2745
|
| 4 |
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S 43.5609 38.5792 55.2746
|
| 5 |
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S 43.5308 38.5811 55.2744
|
| 6 |
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S 43.5274 38.5775 55.3049
|
| 7 |
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S 43.5398 38.5024 55.2888
|
| 8 |
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S 43.5187 38.4474 55.2282
|
| 9 |
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S 43.5193 38.4636 55.2232
|
| 10 |
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S 43.4952 38.5546 55.1952
|
| 11 |
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S 43.4850 38.5909 55.1924
|
| 12 |
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S 43.4743 38.5811 55.1829
|
| 13 |
+
S 43.4421 38.5872 55.1547
|
| 14 |
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S 43.4846 38.6089 55.2075
|
| 15 |
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S 43.4864 38.6430 55.3150
|
| 16 |
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S 43.4533 38.7259 55.3030
|
| 17 |
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S 43.4795 38.7526 55.2575
|
| 18 |
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S 43.5760 38.7894 55.2355
|
| 19 |
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S 43.6385 38.7632 55.2183
|
| 20 |
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S 43.7325 38.7182 55.1943
|
| 21 |
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S 43.7422 38.7342 55.1832
|
| 22 |
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S 43.6117 38.7111 55.2124
|
| 23 |
+
S 43.5390 38.6727 55.2398
|
| 24 |
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S 43.5037 38.6163 55.2811
|
| 25 |
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S 43.5126 38.5404 55.3429
|
| 26 |
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S 43.5316 38.5078 55.3648
|
| 27 |
+
S 43.5946 38.5082 55.4084
|
| 28 |
+
S 43.6370 38.4749 55.3681
|
| 29 |
+
S 43.6290 38.5150 55.2498
|
| 30 |
+
S 43.5485 38.6157 55.2098
|
| 31 |
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S 43.5118 38.6729 55.1989
|
| 32 |
+
S 43.5960 38.6329 55.2089
|
| 33 |
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S 43.7091 38.6027 55.2309
|
| 34 |
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S 43.7854 38.5290 55.2300
|
| 35 |
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S 43.8617 38.4731 55.2411
|
| 36 |
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S 43.8463 38.4911 55.3041
|
| 37 |
+
S 43.8134 38.4865 55.4456
|
| 38 |
+
S 43.7667 38.4456 55.5832
|
| 39 |
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S 43.5880 38.4487 55.6505
|
| 40 |
+
S 43.4136 38.4883 55.7504
|
| 41 |
+
S 43.3010 38.4941 55.7990
|
| 42 |
+
S 43.2675 38.5226 55.7703
|
| 43 |
+
S 43.3090 38.5928 55.8040
|
| 44 |
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S 43.3607 38.5818 55.8176
|
| 45 |
+
S 43.4732 38.5176 55.8982
|
| 46 |
+
S 43.6689 38.4878 56.0426
|
| 47 |
+
S 43.7322 38.4908 56.1240
|
| 48 |
+
S 43.7565 38.4410 56.2437
|
| 49 |
+
S 43.7592 38.4084 56.3930
|
| 50 |
+
S 43.6757 38.3632 56.4822
|
| 51 |
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S 43.5184 38.3811 56.5538
|
| 52 |
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S 43.4161 38.4668 56.6402
|
| 53 |
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S 43.3664 38.4912 56.7386
|
| 54 |
+
S 43.3378 38.5094 56.9170
|
| 55 |
+
S 43.2755 38.5008 57.0669
|
| 56 |
+
S 43.1625 38.5191 57.1353
|
| 57 |
+
S 43.1092 38.5888 57.1710
|
| 58 |
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S 43.1151 38.6311 57.2017
|
| 59 |
+
S 43.1183 38.6202 57.2728
|
| 60 |
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S 43.1253 38.5728 57.3240
|
| 61 |
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S 43.1348 38.4936 57.3083
|
| 62 |
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S 43.1889 38.4730 57.2931
|
| 63 |
+
S 43.2600 38.4308 57.3775
|
| 64 |
+
S 43.2873 38.4097 57.5050
|
| 65 |
+
S 43.1922 38.3927 57.5341
|
| 66 |
+
S 43.1456 38.4073 57.5540
|
| 67 |
+
S 43.1376 38.3863 57.5139
|
| 68 |
+
S 43.1592 38.2978 57.5326
|
| 69 |
+
S 43.1969 38.1888 57.5968
|
| 70 |
+
S 43.2271 38.0829 57.7210
|
| 71 |
+
S 43.2521 37.9127 57.7889
|
| 72 |
+
S 43.3333 37.7666 57.7938
|
| 73 |
+
S 43.4028 37.6489 57.7685
|
| 74 |
+
S 43.4523 37.4581 57.7427
|
| 75 |
+
S 43.5283 37.2648 57.7028
|
| 76 |
+
S 43.6315 37.0953 57.5853
|
1t31_ligand_native_343/MCpath7.xyz
ADDED
|
@@ -0,0 +1,46 @@
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| 1 |
+
44
|
| 2 |
+
44
|
| 3 |
+
S 43.5429 38.7646 55.4176
|
| 4 |
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S 43.5271 38.7158 55.4084
|
| 5 |
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S 43.5124 38.7112 55.3595
|
| 6 |
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S 43.5679 38.6822 55.3841
|
| 7 |
+
S 43.5937 38.6157 55.3634
|
| 8 |
+
S 43.6148 38.5726 55.3077
|
| 9 |
+
S 43.6720 38.5678 55.2812
|
| 10 |
+
S 43.6349 38.6358 55.2935
|
| 11 |
+
S 43.5254 38.7809 55.2986
|
| 12 |
+
S 43.4408 38.8613 55.3090
|
| 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 |
+
S 43.7548 37.1222 55.5748
|
1t31_ligand_native_343/MCpath8.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
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105
|
| 2 |
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105
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| 3 |
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| 4 |
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| 5 |
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| 13 |
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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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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 63 |
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| 64 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 73 |
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| 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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| 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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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 107 |
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