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- .gitattributes +50 -0
- 3ckz_ligand_native_310/MCpath1.xyz +46 -0
- 3ckz_ligand_native_310/MCpath10.xyz +46 -0
- 3ckz_ligand_native_310/MCpath11.xyz +112 -0
- 3ckz_ligand_native_310/MCpath12.xyz +82 -0
- 3ckz_ligand_native_310/MCpath13.xyz +116 -0
- 3ckz_ligand_native_310/MCpath14.xyz +144 -0
- 3ckz_ligand_native_310/MCpath15.xyz +98 -0
- 3ckz_ligand_native_310/MCpath16.xyz +99 -0
- 3ckz_ligand_native_310/MCpath17.xyz +243 -0
- 3ckz_ligand_native_310/MCpath18.xyz +181 -0
- 3ckz_ligand_native_310/MCpath19.xyz +88 -0
- 3ckz_ligand_native_310/MCpath2.xyz +152 -0
- 3ckz_ligand_native_310/MCpath20.xyz +103 -0
- 3ckz_ligand_native_310/MCpath21.xyz +89 -0
- 3ckz_ligand_native_310/MCpath22.xyz +84 -0
- 3ckz_ligand_native_310/MCpath23.xyz +145 -0
- 3ckz_ligand_native_310/MCpath24.xyz +82 -0
- 3ckz_ligand_native_310/MCpath25.xyz +114 -0
- 3ckz_ligand_native_310/MCpath26.xyz +115 -0
- 3ckz_ligand_native_310/MCpath27.xyz +103 -0
- 3ckz_ligand_native_310/MCpath28.xyz +155 -0
- 3ckz_ligand_native_310/MCpath29.xyz +129 -0
- 3ckz_ligand_native_310/MCpath3.xyz +42 -0
- 3ckz_ligand_native_310/MCpath30.xyz +139 -0
- 3ckz_ligand_native_310/MCpath31.xyz +167 -0
- 3ckz_ligand_native_310/MCpath32.xyz +133 -0
- 3ckz_ligand_native_310/MCpath33.xyz +75 -0
- 3ckz_ligand_native_310/MCpath34.xyz +208 -0
- 3ckz_ligand_native_310/MCpath35.xyz +119 -0
- 3ckz_ligand_native_310/MCpath36.xyz +53 -0
- 3ckz_ligand_native_310/MCpath37.xyz +67 -0
- 3ckz_ligand_native_310/MCpath38.xyz +152 -0
- 3ckz_ligand_native_310/MCpath39.xyz +136 -0
- 3ckz_ligand_native_310/MCpath4.xyz +158 -0
- 3ckz_ligand_native_310/MCpath40.xyz +63 -0
- 3ckz_ligand_native_310/MCpath41.xyz +49 -0
- 3ckz_ligand_native_310/MCpath42.xyz +129 -0
- 3ckz_ligand_native_310/MCpath43.xyz +183 -0
- 3ckz_ligand_native_310/MCpath44.xyz +249 -0
- 3ckz_ligand_native_310/MCpath45.xyz +130 -0
- 3ckz_ligand_native_310/MCpath46.xyz +99 -0
- 3ckz_ligand_native_310/MCpath47.xyz +133 -0
- 3ckz_ligand_native_310/MCpath48.xyz +50 -0
- 3ckz_ligand_native_310/MCpath49.xyz +224 -0
- 3ckz_ligand_native_310/MCpath5.xyz +152 -0
- 3ckz_ligand_native_310/MCpath50.xyz +58 -0
- 3ckz_ligand_native_310/MCpath6.xyz +102 -0
- 3ckz_ligand_native_310/MCpath7.xyz +79 -0
- 3ckz_ligand_native_310/MCpath8.xyz +110 -0
.gitattributes
CHANGED
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| 4369 |
3c84_ligand_native_137/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4370 |
3c84_ligand_native_137/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4371 |
3c84_ligand_native_137/system.pdb filter=lfs diff=lfs merge=lfs -text
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| 4369 |
3c84_ligand_native_137/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4370 |
3c84_ligand_native_137/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4371 |
3c84_ligand_native_137/system.pdb filter=lfs diff=lfs merge=lfs -text
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| 4372 |
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3ckz_ligand_native_310/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 4416 |
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3ckz_ligand_native_310/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4421 |
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3ckz_ligand_native_310/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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3ckz_ligand_native_310/MCpath1.xyz
ADDED
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S 57.0732 57.9457 42.8473
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S 57.1658 57.8549 42.8258
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S 57.2398 57.9356 42.8134
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S 57.2651 58.0969 42.8102
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S 57.3550 58.2456 42.5385
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S 57.3884 58.2061 42.4575
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S 57.3824 58.1532 42.4757
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S 57.4159 58.1458 42.5508
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S 57.5194 58.2612 42.5329
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S 57.4265 58.4432 42.4195
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S 57.3856 58.6140 42.3614
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S 57.6548 59.1220 42.4068
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S 57.8117 59.4549 42.5331
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S 57.8678 59.6635 42.6712
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S 58.0061 59.7211 42.6446
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S 58.1709 59.6915 42.5448
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S 58.4356 59.6306 42.4550
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S 58.7518 59.6042 42.3339
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S 58.9297 59.4868 42.1377
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S 59.0484 59.1833 42.0201
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S 58.9936 58.9106 41.9903
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S 58.8956 58.6796 42.0198
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S 58.9494 58.3033 41.9810
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S 58.9855 58.0085 41.9012
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S 58.9012 57.8907 41.7339
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S 58.9172 58.0118 41.5291
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S 58.9358 58.2473 41.3778
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S 59.0264 58.3548 41.2384
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S 59.1654 58.3811 41.0575
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S 58.4249 57.8860 40.2431
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S 58.2062 57.9077 39.8804
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S 58.0731 57.7016 39.7496
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3ckz_ligand_native_310/MCpath10.xyz
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S 57.0116 58.0191 42.9374
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S 56.9550 58.0357 42.8405
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S 57.0479 58.0427 42.8319
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S 57.1474 58.0509 42.7990
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S 57.2570 57.9979 42.7608
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S 57.3646 57.9730 42.7564
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S 57.4235 57.9091 42.7906
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S 57.4511 57.9191 42.7513
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S 57.4596 58.0195 42.6967
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S 57.5278 58.0467 42.6881
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S 57.5828 58.0311 42.6770
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S 57.6476 57.9924 42.7250
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S 57.7063 57.9792 42.7734
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S 57.7726 57.9305 42.7916
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S 57.8083 57.9540 42.7729
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S 57.7625 58.0872 42.7833
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S 57.6818 58.2662 42.7487
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S 57.6308 58.4547 42.6429
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S 57.5698 58.6134 42.5465
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S 57.5047 58.7191 42.4524
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S 57.4050 58.8282 42.3701
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S 57.3441 59.0618 42.3818
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S 57.3035 59.4262 42.5089
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S 57.2764 59.7351 42.4482
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S 57.2978 59.8298 42.3708
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S 57.3498 59.8504 42.1549
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S 57.4335 59.7470 42.0201
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S 57.4798 59.6113 41.8863
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S 57.5575 59.5550 41.7153
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S 57.6759 59.5199 41.4092
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S 57.6604 59.4501 41.1769
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S 57.6399 59.2814 41.0505
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S 57.5671 59.1708 40.9533
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S 57.4761 59.0380 40.9027
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S 57.2061 58.8487 40.8706
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S 57.0539 58.7247 40.9488
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S 57.0187 58.5857 40.9896
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S 57.1217 58.5031 41.0823
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S 57.3415 58.4040 41.1266
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S 57.4926 58.2458 40.9879
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S 57.5928 58.0874 40.7802
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S 57.7070 57.9084 40.4885
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S 57.8062 57.7676 40.1191
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S 57.8854 57.5811 39.8613
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3ckz_ligand_native_310/MCpath11.xyz
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
110
|
| 2 |
+
110
|
| 3 |
+
S 57.1858 57.7166 43.1469
|
| 4 |
+
S 57.0765 57.8360 43.0459
|
| 5 |
+
S 57.0327 57.9670 42.8851
|
| 6 |
+
S 57.0878 57.9874 42.6527
|
| 7 |
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S 57.2190 57.9873 42.4454
|
| 8 |
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S 57.4074 57.9934 42.4266
|
| 9 |
+
S 57.5316 57.9336 42.4803
|
| 10 |
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S 57.5741 57.7736 42.5718
|
| 11 |
+
S 57.5609 57.5490 42.7194
|
| 12 |
+
S 57.5069 57.4476 42.8819
|
| 13 |
+
S 57.4719 57.3740 42.9161
|
| 14 |
+
S 57.4362 57.3586 42.9249
|
| 15 |
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S 57.4454 57.4425 42.9161
|
| 16 |
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S 57.4799 57.5374 42.8605
|
| 17 |
+
S 57.5009 57.5396 42.7375
|
| 18 |
+
S 57.5923 57.4490 42.6451
|
| 19 |
+
S 57.7157 57.2974 42.6235
|
| 20 |
+
S 57.8498 57.1690 42.5933
|
| 21 |
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S 57.9814 57.1299 42.5430
|
| 22 |
+
S 58.2253 57.2198 42.5341
|
| 23 |
+
S 58.4793 57.4118 42.4513
|
| 24 |
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S 58.6648 57.4941 42.5150
|
| 25 |
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S 58.7822 57.4997 42.6526
|
| 26 |
+
S 58.8840 57.4687 42.6756
|
| 27 |
+
S 58.9565 57.4102 42.6473
|
| 28 |
+
S 59.0981 57.3739 42.5464
|
| 29 |
+
S 59.3436 57.4068 42.4286
|
| 30 |
+
S 59.5759 57.4873 42.2780
|
| 31 |
+
S 59.7024 57.4629 42.1622
|
| 32 |
+
S 59.8014 57.3878 42.1699
|
| 33 |
+
S 59.9320 57.2858 42.1289
|
| 34 |
+
S 60.0348 57.1444 42.0804
|
| 35 |
+
S 60.0242 57.0062 42.0097
|
| 36 |
+
S 59.8963 56.9855 41.8317
|
| 37 |
+
S 59.7177 56.9797 41.6590
|
| 38 |
+
S 59.5516 56.9436 41.5065
|
| 39 |
+
S 59.3257 56.8911 41.3969
|
| 40 |
+
S 59.1138 56.8550 41.2637
|
| 41 |
+
S 58.9935 56.7101 41.0814
|
| 42 |
+
S 58.9710 56.5838 40.9632
|
| 43 |
+
S 58.9895 56.4999 40.8925
|
| 44 |
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S 59.0267 56.3504 40.8662
|
| 45 |
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S 59.2197 56.2552 40.7860
|
| 46 |
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S 59.4551 56.1885 40.7698
|
| 47 |
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S 59.6964 56.1683 40.6444
|
| 48 |
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S 59.7910 56.1839 40.5848
|
| 49 |
+
S 59.7927 56.1843 40.6290
|
| 50 |
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S 59.7790 56.0611 40.6417
|
| 51 |
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S 59.6841 55.9835 40.5534
|
| 52 |
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S 59.5163 56.0149 40.5111
|
| 53 |
+
S 59.3330 56.1480 40.5602
|
| 54 |
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S 59.1333 56.2646 40.6249
|
| 55 |
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S 59.0311 56.3494 40.6775
|
| 56 |
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S 58.9677 56.3980 40.6497
|
| 57 |
+
S 58.9364 56.3419 40.5659
|
| 58 |
+
S 58.9914 56.3255 40.5372
|
| 59 |
+
S 59.0804 56.2636 40.4719
|
| 60 |
+
S 59.2650 56.1650 40.5077
|
| 61 |
+
S 59.4685 56.0408 40.5026
|
| 62 |
+
S 59.6495 56.0892 40.4648
|
| 63 |
+
S 59.8019 56.1896 40.4458
|
| 64 |
+
S 60.0098 56.1959 40.3815
|
| 65 |
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S 60.3119 56.1745 40.3487
|
| 66 |
+
S 60.6622 56.2727 40.2956
|
| 67 |
+
S 61.0032 56.4559 40.1482
|
| 68 |
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S 61.0858 56.6436 40.1289
|
| 69 |
+
S 61.0148 56.6670 40.2027
|
| 70 |
+
S 60.9806 56.6112 40.2856
|
| 71 |
+
S 60.9962 56.6468 40.4140
|
| 72 |
+
S 60.9769 56.5973 40.6223
|
| 73 |
+
S 60.9229 56.5408 40.8904
|
| 74 |
+
S 60.8889 56.5989 41.1255
|
| 75 |
+
S 60.9227 56.7038 41.1778
|
| 76 |
+
S 60.9237 56.7123 41.3615
|
| 77 |
+
S 60.9878 56.6454 41.5557
|
| 78 |
+
S 61.0760 56.5122 41.6491
|
| 79 |
+
S 61.2769 56.4604 41.6978
|
| 80 |
+
S 61.5068 56.3307 41.7454
|
| 81 |
+
S 61.5928 56.3581 41.7954
|
| 82 |
+
S 61.5869 56.4236 41.7049
|
| 83 |
+
S 61.6143 56.3703 41.6348
|
| 84 |
+
S 61.6425 56.4521 41.5012
|
| 85 |
+
S 61.6615 56.5648 41.4216
|
| 86 |
+
S 61.7356 56.6465 41.3240
|
| 87 |
+
S 61.9199 56.6660 41.2575
|
| 88 |
+
S 62.0527 56.6490 41.2086
|
| 89 |
+
S 62.1283 56.5819 41.1625
|
| 90 |
+
S 62.1538 56.5265 41.0329
|
| 91 |
+
S 62.1724 56.6090 40.7482
|
| 92 |
+
S 62.2488 56.6403 40.3421
|
| 93 |
+
S 62.2755 56.5628 39.9226
|
| 94 |
+
S 62.1714 56.4873 39.5351
|
| 95 |
+
S 62.1131 56.4588 39.1785
|
| 96 |
+
S 62.0808 56.4917 39.0653
|
| 97 |
+
S 62.0331 56.5407 38.9387
|
| 98 |
+
S 62.0585 56.5786 38.8107
|
| 99 |
+
S 62.1095 56.5263 38.6954
|
| 100 |
+
S 62.1348 56.4035 38.5238
|
| 101 |
+
S 62.2582 56.4280 38.4011
|
| 102 |
+
S 62.3013 56.4419 38.4157
|
| 103 |
+
S 62.2873 56.4170 38.5024
|
| 104 |
+
S 62.2350 56.4566 38.6056
|
| 105 |
+
S 62.1036 56.4109 38.7009
|
| 106 |
+
S 61.9287 56.3563 38.6997
|
| 107 |
+
S 61.8656 56.3598 38.6673
|
| 108 |
+
S 61.9287 56.3751 38.5733
|
| 109 |
+
S 61.9678 56.4002 38.3885
|
| 110 |
+
S 62.0875 56.5352 38.2259
|
| 111 |
+
S 62.0580 56.6369 38.1982
|
| 112 |
+
S 62.0196 56.6846 38.1050
|
3ckz_ligand_native_310/MCpath12.xyz
ADDED
|
@@ -0,0 +1,82 @@
|
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|
|
|
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|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
+
S 57.1242 58.1390 42.8366
|
| 4 |
+
S 57.1804 58.1752 42.7862
|
| 5 |
+
S 57.2319 58.2144 42.7255
|
| 6 |
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S 57.2022 58.2390 42.6494
|
| 7 |
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S 57.1366 58.2446 42.5152
|
| 8 |
+
S 57.0673 58.1925 42.4269
|
| 9 |
+
S 57.1192 58.1628 42.4361
|
| 10 |
+
S 57.2209 58.1920 42.5684
|
| 11 |
+
S 57.4163 58.2737 42.7534
|
| 12 |
+
S 57.6453 58.4093 42.9072
|
| 13 |
+
S 57.8666 58.5923 43.0108
|
| 14 |
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S 58.0902 58.6146 43.0213
|
| 15 |
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S 58.2329 58.5730 42.8943
|
| 16 |
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S 58.3935 58.5472 42.8106
|
| 17 |
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S 58.4893 58.5100 42.7786
|
| 18 |
+
S 58.5056 58.4713 42.7028
|
| 19 |
+
S 58.5466 58.4582 42.6797
|
| 20 |
+
S 58.6704 58.4908 42.7164
|
| 21 |
+
S 58.8520 58.5214 42.7205
|
| 22 |
+
S 58.9847 58.4767 42.6805
|
| 23 |
+
S 58.9945 58.4150 42.6639
|
| 24 |
+
S 58.9881 58.3938 42.6700
|
| 25 |
+
S 59.0533 58.3443 42.7098
|
| 26 |
+
S 59.1035 58.2974 42.6924
|
| 27 |
+
S 59.2035 58.3504 42.6458
|
| 28 |
+
S 59.3154 58.4111 42.5856
|
| 29 |
+
S 59.3905 58.3904 42.5562
|
| 30 |
+
S 59.4177 58.3725 42.5615
|
| 31 |
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S 59.5253 58.3440 42.5533
|
| 32 |
+
S 59.5404 58.3226 42.6140
|
| 33 |
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S 59.4945 58.4056 42.6205
|
| 34 |
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S 59.5090 58.5832 42.7221
|
| 35 |
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S 59.7011 58.7855 42.7139
|
| 36 |
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S 59.8936 58.9176 42.6531
|
| 37 |
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S 59.9623 58.9477 42.7259
|
| 38 |
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S 59.9047 58.9992 42.7080
|
| 39 |
+
S 59.8005 59.0548 42.6438
|
| 40 |
+
S 59.7394 59.2230 42.6127
|
| 41 |
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S 59.7777 59.4748 42.6073
|
| 42 |
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S 59.7424 59.6358 42.5349
|
| 43 |
+
S 59.6994 59.8177 42.3892
|
| 44 |
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S 59.7568 59.9116 42.2970
|
| 45 |
+
S 59.8258 59.9201 42.2338
|
| 46 |
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S 59.9314 59.9535 42.2577
|
| 47 |
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S 60.1007 59.9890 42.3212
|
| 48 |
+
S 60.2245 60.0019 42.3385
|
| 49 |
+
S 60.3773 60.0887 42.2780
|
| 50 |
+
S 60.4659 60.2149 42.1624
|
| 51 |
+
S 60.6216 60.3000 42.0520
|
| 52 |
+
S 60.7988 60.3495 41.8016
|
| 53 |
+
S 60.9604 60.3263 41.4822
|
| 54 |
+
S 60.9384 60.2930 41.1944
|
| 55 |
+
S 60.9086 60.1084 41.0830
|
| 56 |
+
S 60.8880 59.7941 40.9048
|
| 57 |
+
S 60.8110 59.6036 40.8515
|
| 58 |
+
S 60.7297 59.4109 40.8838
|
| 59 |
+
S 60.7029 59.2881 40.8280
|
| 60 |
+
S 60.7685 59.2913 40.6978
|
| 61 |
+
S 60.7197 59.2418 40.5723
|
| 62 |
+
S 60.6343 59.2194 40.4497
|
| 63 |
+
S 60.5670 59.2969 40.2689
|
| 64 |
+
S 60.5494 59.2010 40.0975
|
| 65 |
+
S 60.6033 59.0394 39.9573
|
| 66 |
+
S 60.6628 58.9855 39.9609
|
| 67 |
+
S 60.7914 59.0536 39.9919
|
| 68 |
+
S 60.9705 59.0289 40.0485
|
| 69 |
+
S 61.1119 58.9351 40.0123
|
| 70 |
+
S 61.2538 58.8502 39.9365
|
| 71 |
+
S 61.4511 58.8567 39.9324
|
| 72 |
+
S 61.7946 58.8544 40.0201
|
| 73 |
+
S 62.1240 58.8415 40.1514
|
| 74 |
+
S 62.4080 58.8599 40.1633
|
| 75 |
+
S 62.5787 58.9706 40.1311
|
| 76 |
+
S 62.6826 59.0596 40.0075
|
| 77 |
+
S 62.6819 59.1309 39.8535
|
| 78 |
+
S 62.6168 59.2635 39.7695
|
| 79 |
+
S 62.6381 59.3896 39.6964
|
| 80 |
+
S 62.6746 59.4689 39.5459
|
| 81 |
+
S 62.7061 59.5062 39.3221
|
| 82 |
+
S 62.7629 59.6110 39.1008
|
3ckz_ligand_native_310/MCpath13.xyz
ADDED
|
@@ -0,0 +1,116 @@
|
|
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|
| 1 |
+
114
|
| 2 |
+
114
|
| 3 |
+
S 56.9364 57.8663 42.8777
|
| 4 |
+
S 56.9644 57.8217 42.8559
|
| 5 |
+
S 56.9790 57.7994 42.7908
|
| 6 |
+
S 57.0449 57.7121 42.6004
|
| 7 |
+
S 57.2073 57.6337 42.4876
|
| 8 |
+
S 57.3347 57.5441 42.5487
|
| 9 |
+
S 57.4407 57.4643 42.6927
|
| 10 |
+
S 57.5229 57.4062 42.8264
|
| 11 |
+
S 57.5774 57.3829 42.8528
|
| 12 |
+
S 57.6258 57.3862 42.7822
|
| 13 |
+
S 57.5923 57.4765 42.7116
|
| 14 |
+
S 57.4890 57.6614 42.7189
|
| 15 |
+
S 57.3938 57.8658 42.7101
|
| 16 |
+
S 57.3886 58.1406 42.6446
|
| 17 |
+
S 57.3765 58.4334 42.5256
|
| 18 |
+
S 57.2634 58.7076 42.3990
|
| 19 |
+
S 57.1040 58.9052 42.4106
|
| 20 |
+
S 57.0143 59.0444 42.4777
|
| 21 |
+
S 56.9985 59.1269 42.5368
|
| 22 |
+
S 57.0185 59.1969 42.5594
|
| 23 |
+
S 57.0599 59.3269 42.6151
|
| 24 |
+
S 57.0907 59.4186 42.6537
|
| 25 |
+
S 57.1659 59.4428 42.6739
|
| 26 |
+
S 57.2669 59.4064 42.6743
|
| 27 |
+
S 57.3743 59.4181 42.6607
|
| 28 |
+
S 57.4588 59.4532 42.5431
|
| 29 |
+
S 57.5731 59.4497 42.3792
|
| 30 |
+
S 57.6105 59.3149 42.2305
|
| 31 |
+
S 57.5779 59.3311 42.2561
|
| 32 |
+
S 57.6862 59.3557 42.3972
|
| 33 |
+
S 57.8371 59.3698 42.4670
|
| 34 |
+
S 57.9318 59.4070 42.4827
|
| 35 |
+
S 58.0994 59.4088 42.4620
|
| 36 |
+
S 58.2091 59.3794 42.3964
|
| 37 |
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S 58.3657 59.3141 42.3811
|
| 38 |
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S 58.5201 59.3132 42.3616
|
| 39 |
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S 58.8051 59.2527 42.3847
|
| 40 |
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S 59.0091 59.3314 42.4247
|
| 41 |
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S 59.0312 59.2590 42.4618
|
| 42 |
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S 59.1081 59.0496 42.5200
|
| 43 |
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S 59.1057 58.9123 42.4728
|
| 44 |
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S 59.2014 58.8521 42.3697
|
| 45 |
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S 59.4352 58.8313 42.2678
|
| 46 |
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S 59.6707 58.8438 42.2109
|
| 47 |
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S 59.8961 58.9239 42.1703
|
| 48 |
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S 60.1717 59.0146 42.1350
|
| 49 |
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S 60.4035 59.0645 42.1910
|
| 50 |
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S 60.5278 59.1887 42.2925
|
| 51 |
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S 60.5727 59.2977 42.3099
|
| 52 |
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S 60.6130 59.3203 42.3896
|
| 53 |
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S 60.6081 59.3504 42.4361
|
| 54 |
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S 60.6157 59.3786 42.3846
|
| 55 |
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S 60.5796 59.4070 42.2645
|
| 56 |
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S 60.5187 59.4490 42.1660
|
| 57 |
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S 60.5145 59.4959 42.1596
|
| 58 |
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S 60.4823 59.5504 42.2019
|
| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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S 60.5880 59.5333 42.7472
|
| 64 |
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S 60.5689 59.5662 42.7535
|
| 65 |
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S 60.5170 59.5040 42.8090
|
| 66 |
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S 60.4925 59.5049 42.8936
|
| 67 |
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S 60.3621 59.5240 42.8974
|
| 68 |
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S 60.3797 59.5545 42.8844
|
| 69 |
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S 60.4121 59.5029 42.8008
|
| 70 |
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S 60.4281 59.4295 42.7322
|
| 71 |
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S 60.4103 59.3825 42.5596
|
| 72 |
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S 60.3495 59.4319 42.4015
|
| 73 |
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S 60.4453 59.3926 42.2461
|
| 74 |
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S 60.5895 59.3731 42.0309
|
| 75 |
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S 60.5916 59.3501 41.5075
|
| 76 |
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S 60.6785 59.3895 41.0190
|
| 77 |
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S 60.7701 59.3923 40.5350
|
| 78 |
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S 60.7804 59.3184 40.0447
|
| 79 |
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S 60.7329 59.2593 39.5542
|
| 80 |
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S 60.7143 59.2860 39.4599
|
| 81 |
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S 60.7595 59.2203 39.5285
|
| 82 |
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S 60.7381 59.1679 39.5967
|
| 83 |
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S 60.6765 59.1062 39.7001
|
| 84 |
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S 60.5384 59.1002 39.7567
|
| 85 |
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S 60.4487 59.0421 39.7294
|
| 86 |
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S 60.4738 59.0120 39.6960
|
| 87 |
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S 60.5593 58.8879 39.6678
|
| 88 |
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S 60.6053 58.8121 39.6370
|
| 89 |
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S 60.6246 58.8917 39.6076
|
| 90 |
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S 60.7207 59.0003 39.6076
|
| 91 |
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S 60.7839 59.1548 39.6373
|
| 92 |
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S 60.9553 59.2175 39.7163
|
| 93 |
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S 61.3514 59.2661 39.7270
|
| 94 |
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S 61.7583 59.2966 39.7228
|
| 95 |
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S 62.0173 59.2763 39.6494
|
| 96 |
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S 62.3136 59.3834 39.6900
|
| 97 |
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S 62.7305 59.5215 39.7252
|
| 98 |
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S 63.0182 59.5764 39.7201
|
| 99 |
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S 62.9516 59.6007 39.6473
|
| 100 |
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S 62.8199 59.6715 39.6564
|
| 101 |
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S 62.7551 59.7713 39.8803
|
| 102 |
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S 62.6203 59.8982 39.9259
|
| 103 |
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S 62.4623 60.0775 39.9761
|
| 104 |
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S 62.3353 60.1852 40.0659
|
| 105 |
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S 62.2288 60.2210 40.1118
|
| 106 |
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S 62.1139 60.3330 40.1328
|
| 107 |
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S 62.1567 60.3469 40.1301
|
| 108 |
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S 62.2342 60.4165 40.0319
|
| 109 |
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S 62.2448 60.5590 39.8424
|
| 110 |
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S 62.2138 60.7613 39.5356
|
| 111 |
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S 62.2285 60.9406 39.3284
|
| 112 |
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S 62.3056 61.0878 39.2151
|
| 113 |
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S 62.3719 61.1406 39.2075
|
| 114 |
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S 62.3363 61.1392 39.2614
|
| 115 |
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S 62.3249 61.1522 39.2207
|
| 116 |
+
S 62.3772 61.2591 39.1065
|
3ckz_ligand_native_310/MCpath14.xyz
ADDED
|
@@ -0,0 +1,144 @@
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|
| 1 |
+
142
|
| 2 |
+
142
|
| 3 |
+
S 56.8768 57.9237 42.9847
|
| 4 |
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S 56.9020 58.0541 42.9592
|
| 5 |
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|
| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 57.4875 58.7817 42.3730
|
| 27 |
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S 57.6291 58.8547 42.3694
|
| 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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S 59.2937 58.5385 42.5505
|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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S 60.3783 58.7760 43.0677
|
| 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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S 60.4856 59.7354 43.6148
|
| 62 |
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|
| 63 |
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|
| 64 |
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S 60.4667 59.1783 43.8000
|
| 65 |
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S 60.5408 58.9694 43.8043
|
| 66 |
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S 60.5194 58.9578 43.8200
|
| 67 |
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S 60.4421 58.9843 43.7656
|
| 68 |
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S 60.3956 59.0495 43.6701
|
| 69 |
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S 60.2979 59.2497 43.7340
|
| 70 |
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S 60.2522 59.4694 43.7533
|
| 71 |
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S 60.1835 59.6304 43.6413
|
| 72 |
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S 60.2372 59.6684 43.6015
|
| 73 |
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S 60.4551 59.6543 43.6404
|
| 74 |
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S 60.6464 59.7365 43.6109
|
| 75 |
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S 60.8449 59.7139 43.6475
|
| 76 |
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S 61.0920 59.5860 43.6836
|
| 77 |
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S 61.3703 59.4545 43.5939
|
| 78 |
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S 61.7745 59.2968 43.5415
|
| 79 |
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S 62.1683 59.1430 43.4023
|
| 80 |
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S 62.4715 59.0473 43.2057
|
| 81 |
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S 62.6668 59.0985 42.9766
|
| 82 |
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S 62.6565 59.1440 42.7019
|
| 83 |
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S 62.5671 59.2331 42.4226
|
| 84 |
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S 62.5217 59.2361 42.1573
|
| 85 |
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S 62.3706 59.1560 42.0238
|
| 86 |
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S 62.1245 59.0230 42.0138
|
| 87 |
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S 61.8078 58.8435 41.9338
|
| 88 |
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S 61.5490 58.9239 41.8210
|
| 89 |
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S 61.3438 59.0857 41.6342
|
| 90 |
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S 61.2461 59.1981 41.4411
|
| 91 |
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S 61.1531 59.0995 41.2351
|
| 92 |
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|
| 93 |
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S 61.0688 58.9069 40.9151
|
| 94 |
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S 61.0604 58.8558 40.7547
|
| 95 |
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S 61.0741 58.7680 40.6740
|
| 96 |
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S 61.1687 58.6155 40.7420
|
| 97 |
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S 61.2387 58.5056 40.9063
|
| 98 |
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S 61.3630 58.4738 41.1842
|
| 99 |
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S 61.4579 58.3238 41.3453
|
| 100 |
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S 61.5180 58.1673 41.4099
|
| 101 |
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S 61.6125 57.9763 41.3321
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| 102 |
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S 61.6600 57.6905 41.2200
|
| 103 |
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S 61.7647 57.4919 41.2760
|
| 104 |
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S 61.9456 57.3676 41.5623
|
| 105 |
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S 62.2202 57.3223 41.7733
|
| 106 |
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S 62.4643 57.3345 41.6785
|
| 107 |
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S 62.5920 57.4603 41.3974
|
| 108 |
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S 62.7358 57.6035 41.2154
|
| 109 |
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S 62.8512 57.6807 41.1795
|
| 110 |
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S 62.8712 57.6494 41.2059
|
| 111 |
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S 62.8697 57.5348 41.2548
|
| 112 |
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S 62.8478 57.4880 41.3784
|
| 113 |
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S 62.8861 57.4484 41.5002
|
| 114 |
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S 62.8224 57.4787 41.4869
|
| 115 |
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S 62.8622 57.5633 41.3479
|
| 116 |
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S 63.0444 57.5588 41.3116
|
| 117 |
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S 63.1660 57.4277 41.4063
|
| 118 |
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S 63.2474 57.3321 41.4680
|
| 119 |
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S 63.2649 57.3045 41.4567
|
| 120 |
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S 63.2829 57.2819 41.4640
|
| 121 |
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S 63.3134 57.2397 41.5648
|
| 122 |
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S 63.4434 57.2289 41.6523
|
| 123 |
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S 63.5256 57.1745 41.6705
|
| 124 |
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S 63.5503 57.2024 41.5906
|
| 125 |
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S 63.5938 57.2090 41.4469
|
| 126 |
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S 63.6880 57.2662 41.3226
|
| 127 |
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S 63.7826 57.5556 41.2850
|
| 128 |
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S 63.7668 57.8093 41.2802
|
| 129 |
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S 63.6991 57.9725 41.2672
|
| 130 |
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S 63.5928 58.2121 41.2454
|
| 131 |
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S 63.5637 58.4712 41.2030
|
| 132 |
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S 63.6461 58.6571 41.1294
|
| 133 |
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S 63.6895 58.6731 40.8361
|
| 134 |
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S 63.6390 58.7001 40.4409
|
| 135 |
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S 63.6118 58.7803 40.1453
|
| 136 |
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S 63.6215 58.9109 39.8776
|
| 137 |
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S 63.6652 58.9582 39.8370
|
| 138 |
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S 63.5943 59.1207 39.8802
|
| 139 |
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S 63.3926 59.2002 39.7648
|
| 140 |
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S 63.2448 59.2228 39.7031
|
| 141 |
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S 63.1656 59.3113 39.5804
|
| 142 |
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S 63.2050 59.4897 39.4324
|
| 143 |
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S 63.1784 59.6018 39.2227
|
| 144 |
+
S 63.1606 59.7245 38.9170
|
3ckz_ligand_native_310/MCpath15.xyz
ADDED
|
@@ -0,0 +1,98 @@
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| 1 |
+
96
|
| 2 |
+
96
|
| 3 |
+
S 57.0374 57.7409 43.0265
|
| 4 |
+
S 56.9590 57.8403 43.0404
|
| 5 |
+
S 56.9098 57.8988 43.0012
|
| 6 |
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S 56.9329 58.0341 42.9965
|
| 7 |
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S 56.9666 58.1671 42.9947
|
| 8 |
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S 56.9568 58.1999 42.9327
|
| 9 |
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S 56.9798 58.1440 42.8711
|
| 10 |
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S 57.0702 58.0422 42.8513
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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 57.5823 57.5757 42.5287
|
| 15 |
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S 57.5825 57.4245 42.4692
|
| 16 |
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S 57.7182 57.2487 42.5801
|
| 17 |
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S 57.8583 57.1220 42.5978
|
| 18 |
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S 57.9824 57.0133 42.5404
|
| 19 |
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S 58.1539 56.9975 42.5681
|
| 20 |
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S 58.3015 57.0809 42.5991
|
| 21 |
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S 58.2549 57.1049 42.6460
|
| 22 |
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S 58.2159 57.1090 42.7737
|
| 23 |
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S 58.2698 57.2042 42.8064
|
| 24 |
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S 58.3575 57.4103 42.7526
|
| 25 |
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S 58.5323 57.6626 42.7432
|
| 26 |
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S 58.6861 57.7716 42.7297
|
| 27 |
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S 58.7573 57.7194 42.7349
|
| 28 |
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S 58.8077 57.7079 42.6835
|
| 29 |
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S 58.8836 57.7317 42.5505
|
| 30 |
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S 58.9717 57.7155 42.5065
|
| 31 |
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S 58.9517 57.7017 42.5898
|
| 32 |
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S 58.8262 57.7012 42.6214
|
| 33 |
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S 58.7238 57.6282 42.5256
|
| 34 |
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S 58.6033 57.5321 42.4260
|
| 35 |
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S 58.5356 57.4902 42.3585
|
| 36 |
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S 58.5695 57.6381 42.3075
|
| 37 |
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S 58.5829 57.7554 42.3259
|
| 38 |
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S 58.6518 57.7703 42.3666
|
| 39 |
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S 58.6367 57.7375 42.3039
|
| 40 |
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S 58.5992 57.6603 42.2376
|
| 41 |
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S 58.5384 57.6286 42.2945
|
| 42 |
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S 58.4626 57.5652 42.4094
|
| 43 |
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S 58.4841 57.4900 42.4966
|
| 44 |
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S 58.5308 57.4349 42.5402
|
| 45 |
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S 58.5804 57.3814 42.5221
|
| 46 |
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|
| 47 |
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S 58.5085 57.2441 42.3735
|
| 48 |
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S 58.3594 57.2759 42.3700
|
| 49 |
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S 58.1443 57.3457 42.3960
|
| 50 |
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S 58.0542 57.4561 42.4567
|
| 51 |
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S 58.1852 57.5481 42.5324
|
| 52 |
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S 58.3799 57.6572 42.5103
|
| 53 |
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S 58.4373 57.6985 42.6085
|
| 54 |
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S 58.4481 57.7304 42.6817
|
| 55 |
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S 58.5080 57.7247 42.6742
|
| 56 |
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S 58.6381 57.7298 42.6630
|
| 57 |
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S 58.7563 57.6189 42.6244
|
| 58 |
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S 58.8154 57.4679 42.5740
|
| 59 |
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S 58.9127 57.3125 42.6437
|
| 60 |
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|
| 61 |
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S 59.9946 57.1690 42.5420
|
| 62 |
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S 60.4668 57.1138 42.2663
|
| 63 |
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S 60.8681 57.0443 42.0492
|
| 64 |
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S 61.1427 56.9366 41.8406
|
| 65 |
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S 61.2206 56.9370 41.6944
|
| 66 |
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S 61.1617 56.9835 41.6071
|
| 67 |
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S 61.0546 57.1041 41.5118
|
| 68 |
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S 60.9832 57.1682 41.4287
|
| 69 |
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S 60.8581 57.2347 41.3705
|
| 70 |
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S 60.7357 57.2564 41.3688
|
| 71 |
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S 60.6792 57.3801 41.3222
|
| 72 |
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S 60.5848 57.4802 41.2925
|
| 73 |
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S 60.4034 57.6259 41.2773
|
| 74 |
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S 60.2968 57.7595 41.2635
|
| 75 |
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S 60.2903 57.6414 41.2630
|
| 76 |
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S 60.3720 57.4590 41.1488
|
| 77 |
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S 60.4476 57.3084 41.0241
|
| 78 |
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S 60.3827 57.1223 40.8856
|
| 79 |
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S 60.3101 57.0761 40.8206
|
| 80 |
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S 60.2336 57.0483 40.7127
|
| 81 |
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S 60.1977 57.0696 40.7191
|
| 82 |
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S 60.1992 57.0852 40.8297
|
| 83 |
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S 60.2000 57.1248 40.9233
|
| 84 |
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S 60.2141 57.1622 40.9623
|
| 85 |
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S 60.1755 57.2268 40.9021
|
| 86 |
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S 60.2200 57.2848 40.7983
|
| 87 |
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S 60.2446 57.3211 40.7957
|
| 88 |
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S 60.2905 57.4142 40.7808
|
| 89 |
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S 60.3674 57.4141 40.7038
|
| 90 |
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S 60.4034 57.4588 40.6001
|
| 91 |
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S 60.4027 57.6102 40.4213
|
| 92 |
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S 60.3652 57.5940 40.1736
|
| 93 |
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S 60.3417 57.5300 39.9077
|
| 94 |
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S 60.2911 57.5107 39.7204
|
| 95 |
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S 60.3302 57.3864 39.6416
|
| 96 |
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S 60.4185 57.3493 39.4849
|
| 97 |
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S 60.5202 57.2886 39.2516
|
| 98 |
+
S 60.7041 57.2467 39.0255
|
3ckz_ligand_native_310/MCpath16.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
| 1 |
+
97
|
| 2 |
+
97
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 57.0584 58.9209 42.8047
|
| 18 |
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S 57.0283 59.1108 42.7695
|
| 19 |
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S 56.9854 59.2750 42.8031
|
| 20 |
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S 57.0161 59.4490 42.8674
|
| 21 |
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S 57.1065 59.5544 42.9642
|
| 22 |
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S 57.1653 59.6247 42.9183
|
| 23 |
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S 57.2502 59.5779 42.7210
|
| 24 |
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S 57.4185 59.5125 42.6359
|
| 25 |
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S 57.6159 59.5321 42.7071
|
| 26 |
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S 57.7364 59.5027 42.8403
|
| 27 |
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S 57.7975 59.4199 42.8555
|
| 28 |
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S 57.9094 59.4201 42.7231
|
| 29 |
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S 58.2375 59.3234 42.6710
|
| 30 |
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S 58.5125 59.2658 42.5635
|
| 31 |
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S 58.8400 59.1825 42.4290
|
| 32 |
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S 59.0478 59.0487 42.3721
|
| 33 |
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S 59.1395 58.8997 42.4070
|
| 34 |
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S 59.2346 58.8070 42.4324
|
| 35 |
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S 59.3077 58.6951 42.5340
|
| 36 |
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S 59.3172 58.5638 42.5441
|
| 37 |
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S 59.3638 58.4048 42.6330
|
| 38 |
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S 59.4643 58.2675 42.6264
|
| 39 |
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S 59.5041 58.1925 42.5520
|
| 40 |
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|
| 41 |
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S 59.7234 58.1199 42.4567
|
| 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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S 60.1201 59.0605 42.9872
|
| 48 |
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S 60.2580 59.3077 43.0002
|
| 49 |
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S 60.3953 59.3850 43.0324
|
| 50 |
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S 60.4744 59.3752 42.9582
|
| 51 |
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|
| 52 |
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S 60.6540 59.5037 43.0400
|
| 53 |
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S 60.6789 59.6299 42.9933
|
| 54 |
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S 60.7427 59.6911 42.9963
|
| 55 |
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S 60.7452 59.6261 42.9413
|
| 56 |
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S 60.8107 59.4030 42.7862
|
| 57 |
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S 60.8685 59.1540 42.5940
|
| 58 |
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S 61.0815 59.0031 42.3187
|
| 59 |
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S 61.3916 59.0055 42.1643
|
| 60 |
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S 61.6095 59.1002 41.9755
|
| 61 |
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S 61.7019 59.0356 41.6656
|
| 62 |
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S 61.7547 58.8924 41.3042
|
| 63 |
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S 61.7703 58.7665 40.9022
|
| 64 |
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S 61.6896 58.6730 40.5846
|
| 65 |
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S 61.6025 58.5900 40.4575
|
| 66 |
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S 61.5249 58.4576 40.4146
|
| 67 |
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S 61.4618 58.2839 40.3169
|
| 68 |
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S 61.2383 58.1250 40.2348
|
| 69 |
+
S 61.0089 58.0174 40.2089
|
| 70 |
+
S 60.8226 57.9341 40.2472
|
| 71 |
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S 60.6990 57.8600 40.2523
|
| 72 |
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S 60.5807 57.9074 40.2890
|
| 73 |
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S 60.5497 57.9048 40.3470
|
| 74 |
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S 60.5161 57.8228 40.4524
|
| 75 |
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S 60.4945 57.7423 40.4702
|
| 76 |
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S 60.4233 57.7111 40.5144
|
| 77 |
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S 60.4033 57.6595 40.5782
|
| 78 |
+
S 60.4989 57.6146 40.7055
|
| 79 |
+
S 60.6138 57.5819 40.7965
|
| 80 |
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S 60.6707 57.5645 40.8807
|
| 81 |
+
S 60.6987 57.5474 40.9438
|
| 82 |
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S 60.6671 57.5847 40.9510
|
| 83 |
+
S 60.6427 57.4628 40.9185
|
| 84 |
+
S 60.5980 57.2691 40.8765
|
| 85 |
+
S 60.5925 57.0035 40.9115
|
| 86 |
+
S 60.6870 56.7528 40.9469
|
| 87 |
+
S 60.7181 56.3939 40.8920
|
| 88 |
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S 60.6437 56.2332 40.8223
|
| 89 |
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S 60.6028 56.1666 40.7485
|
| 90 |
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S 60.6140 56.1009 40.6602
|
| 91 |
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S 60.6189 56.0306 40.5615
|
| 92 |
+
S 60.5361 56.0413 40.4094
|
| 93 |
+
S 60.4508 56.0210 40.2912
|
| 94 |
+
S 60.4511 56.0670 40.2274
|
| 95 |
+
S 60.5039 56.1596 40.1391
|
| 96 |
+
S 60.6239 56.2965 39.9553
|
| 97 |
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S 60.7236 56.3660 39.7024
|
| 98 |
+
S 60.7592 56.3955 39.3765
|
| 99 |
+
S 60.8556 56.4244 39.0346
|
3ckz_ligand_native_310/MCpath17.xyz
ADDED
|
@@ -0,0 +1,243 @@
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| 1 |
+
241
|
| 2 |
+
241
|
| 3 |
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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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| 38 |
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| 40 |
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| 41 |
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| 223 |
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| 224 |
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| 225 |
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 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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| 243 |
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|
3ckz_ligand_native_310/MCpath18.xyz
ADDED
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| 1 |
+
179
|
| 2 |
+
179
|
| 3 |
+
S 57.1320 57.9340 42.8273
|
| 4 |
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S 57.2064 57.9043 42.8157
|
| 5 |
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S 57.2938 57.9050 42.8547
|
| 6 |
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S 57.4099 57.9330 42.8400
|
| 7 |
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S 57.5340 57.9822 42.8227
|
| 8 |
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S 57.5849 57.9786 42.7652
|
| 9 |
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S 57.5118 58.0037 42.6407
|
| 10 |
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S 57.4174 58.0620 42.6659
|
| 11 |
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|
| 12 |
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| 13 |
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| 19 |
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| 22 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 36 |
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| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 75 |
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| 76 |
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| 80 |
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| 81 |
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| 83 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 98 |
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|
| 99 |
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| 100 |
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| 101 |
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|
| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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|
| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 119 |
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| 120 |
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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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| 128 |
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|
| 129 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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S 57.9592 58.1679 39.8292
|
| 148 |
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|
| 149 |
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|
| 150 |
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S 56.9890 58.3155 40.2559
|
| 151 |
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S 56.7422 58.2081 40.3995
|
| 152 |
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S 56.5035 58.0785 40.5208
|
| 153 |
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S 56.2571 57.9837 40.6573
|
| 154 |
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S 56.0561 57.9211 40.8004
|
| 155 |
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S 56.0453 57.9072 40.8870
|
| 156 |
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S 56.0393 57.9148 40.8586
|
| 157 |
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|
| 158 |
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S 56.0941 58.0595 40.5236
|
| 159 |
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S 56.3086 58.1594 40.3147
|
| 160 |
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S 56.5107 58.1729 40.1392
|
| 161 |
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S 56.6127 58.0931 40.1510
|
| 162 |
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S 56.6415 58.1004 40.0487
|
| 163 |
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S 56.5857 58.2236 39.9717
|
| 164 |
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|
| 165 |
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|
| 166 |
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| 167 |
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| 169 |
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| 170 |
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| 171 |
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|
| 172 |
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|
| 173 |
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| 174 |
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|
| 175 |
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|
| 176 |
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| 177 |
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|
| 180 |
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|
| 181 |
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S 57.7581 58.4109 38.1521
|
3ckz_ligand_native_310/MCpath19.xyz
ADDED
|
@@ -0,0 +1,88 @@
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| 1 |
+
86
|
| 2 |
+
86
|
| 3 |
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S 57.2771 57.8165 42.7922
|
| 4 |
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|
| 5 |
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|
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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 57.4790 58.1487 43.1094
|
| 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 57.1254 59.0838 43.6151
|
| 19 |
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S 57.0542 59.1118 43.7600
|
| 20 |
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|
| 21 |
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S 56.8382 59.1109 43.6725
|
| 22 |
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|
| 23 |
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S 56.6840 58.9851 43.5955
|
| 24 |
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S 56.5887 58.9726 43.4845
|
| 25 |
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S 56.5097 58.9648 43.3460
|
| 26 |
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S 56.4656 58.8907 43.2966
|
| 27 |
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S 56.3926 58.8808 43.2340
|
| 28 |
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S 56.2546 58.9660 43.0894
|
| 29 |
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S 56.0878 59.0379 42.9075
|
| 30 |
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S 55.9042 59.1331 42.7993
|
| 31 |
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S 55.8382 59.1264 42.7635
|
| 32 |
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S 55.8279 59.0131 42.7428
|
| 33 |
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S 55.8880 58.9715 42.6546
|
| 34 |
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S 56.0820 59.0808 42.5610
|
| 35 |
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S 56.3643 59.1954 42.3851
|
| 36 |
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S 56.5770 59.2685 42.2134
|
| 37 |
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S 56.7739 59.3554 42.0288
|
| 38 |
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S 56.9190 59.3299 41.8572
|
| 39 |
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S 57.0044 59.2479 41.7739
|
| 40 |
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S 57.1320 59.0737 41.6697
|
| 41 |
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S 57.1440 58.9441 41.5031
|
| 42 |
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S 57.1886 58.8562 41.3222
|
| 43 |
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S 57.3413 58.8365 41.2569
|
| 44 |
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S 57.4444 58.8257 41.2180
|
| 45 |
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S 57.4381 58.8629 41.2565
|
| 46 |
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S 57.6234 58.9572 41.3469
|
| 47 |
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S 57.9338 59.0557 41.3579
|
| 48 |
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S 58.0870 59.1085 41.3382
|
| 49 |
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S 58.2597 59.1552 41.4575
|
| 50 |
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S 58.5119 59.1113 41.5953
|
| 51 |
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S 58.6188 59.0152 41.6788
|
| 52 |
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S 58.6992 58.8584 41.8367
|
| 53 |
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S 58.7836 58.7271 41.9522
|
| 54 |
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S 58.8931 58.4815 42.0490
|
| 55 |
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S 58.9272 58.3838 41.9853
|
| 56 |
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S 58.9567 58.2906 41.9512
|
| 57 |
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S 58.9717 58.2092 41.8414
|
| 58 |
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S 59.0192 58.1328 41.6411
|
| 59 |
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S 59.1031 58.0400 41.4011
|
| 60 |
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S 59.2746 58.0860 41.1493
|
| 61 |
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S 59.4272 58.2108 40.7443
|
| 62 |
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S 59.5707 58.3118 40.3259
|
| 63 |
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S 59.7084 58.2784 39.9776
|
| 64 |
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S 59.7333 58.1033 39.8095
|
| 65 |
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S 59.7259 57.8865 39.7044
|
| 66 |
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S 59.6873 57.6554 39.6202
|
| 67 |
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S 59.5703 57.4757 39.5870
|
| 68 |
+
S 59.4525 57.2990 39.5886
|
| 69 |
+
S 59.3289 57.1818 39.4666
|
| 70 |
+
S 59.1939 57.1795 39.3707
|
| 71 |
+
S 59.1045 57.1700 39.3563
|
| 72 |
+
S 59.1513 57.1810 39.3754
|
| 73 |
+
S 59.1970 57.1691 39.3361
|
| 74 |
+
S 59.1857 57.1697 39.2846
|
| 75 |
+
S 59.1452 57.4053 39.2970
|
| 76 |
+
S 59.1221 57.7107 39.4756
|
| 77 |
+
S 59.2278 57.8309 39.7448
|
| 78 |
+
S 59.4047 57.8617 40.0075
|
| 79 |
+
S 59.4730 58.0344 40.0556
|
| 80 |
+
S 59.5533 58.2419 40.0625
|
| 81 |
+
S 59.7191 58.5817 40.0244
|
| 82 |
+
S 59.9547 58.8914 39.8539
|
| 83 |
+
S 60.2295 59.1614 39.7345
|
| 84 |
+
S 60.5648 59.3734 39.7015
|
| 85 |
+
S 60.8790 59.5469 39.6433
|
| 86 |
+
S 61.2380 59.4283 39.5185
|
| 87 |
+
S 61.5692 59.2393 39.2691
|
| 88 |
+
S 61.8209 59.1054 39.0597
|
3ckz_ligand_native_310/MCpath2.xyz
ADDED
|
@@ -0,0 +1,152 @@
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|
| 1 |
+
150
|
| 2 |
+
150
|
| 3 |
+
S 57.1214 58.0153 43.1321
|
| 4 |
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S 57.1698 57.9208 43.0748
|
| 5 |
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S 57.2207 57.8663 43.0190
|
| 6 |
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S 57.3544 57.9114 42.9663
|
| 7 |
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S 57.4560 58.0055 42.8930
|
| 8 |
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S 57.4489 58.0722 42.8477
|
| 9 |
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S 57.4554 58.0581 42.8033
|
| 10 |
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S 57.3646 58.0730 42.7231
|
| 11 |
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S 57.3478 58.1588 42.6421
|
| 12 |
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S 57.2752 58.2729 42.5574
|
| 13 |
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S 57.3016 58.3769 42.5643
|
| 14 |
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S 57.4065 58.4991 42.5871
|
| 15 |
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S 57.4122 58.6476 42.5024
|
| 16 |
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S 57.3816 58.8019 42.5203
|
| 17 |
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S 57.3219 58.9533 42.5790
|
| 18 |
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S 57.2246 59.0878 42.6279
|
| 19 |
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S 57.1257 59.1759 42.6886
|
| 20 |
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S 57.2074 59.3679 42.8040
|
| 21 |
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S 57.2793 59.5090 42.9099
|
| 22 |
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S 57.2736 59.5069 42.9392
|
| 23 |
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S 57.3314 59.5199 42.8385
|
| 24 |
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S 57.3684 59.6320 42.7659
|
| 25 |
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S 57.4494 59.7275 42.7894
|
| 26 |
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S 57.5062 59.8839 42.6444
|
| 27 |
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S 57.4956 59.9491 42.5588
|
| 28 |
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S 57.4606 59.9807 42.5687
|
| 29 |
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S 57.3551 60.0079 42.6323
|
| 30 |
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S 57.2400 60.0308 42.6357
|
| 31 |
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S 57.1539 60.0992 42.7048
|
| 32 |
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S 57.2363 60.1397 42.8243
|
| 33 |
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S 57.3155 60.0606 42.7778
|
| 34 |
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S 57.3801 60.0987 42.7968
|
| 35 |
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S 57.4348 60.2385 42.6913
|
| 36 |
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S 57.3546 60.2662 42.5610
|
| 37 |
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S 57.2258 60.2652 42.5120
|
| 38 |
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S 57.0690 60.3305 42.3823
|
| 39 |
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S 57.0705 60.3377 42.4213
|
| 40 |
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S 57.1791 60.3606 42.5158
|
| 41 |
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S 57.4397 60.4992 42.6081
|
| 42 |
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S 57.7330 60.6783 42.6460
|
| 43 |
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S 57.9299 60.8036 42.7336
|
| 44 |
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S 58.1472 60.8352 42.7954
|
| 45 |
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S 58.3063 60.7033 42.8397
|
| 46 |
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S 58.5332 60.5568 42.7203
|
| 47 |
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S 58.8933 60.3770 42.4893
|
| 48 |
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S 59.2338 60.1338 42.3255
|
| 49 |
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S 59.3055 59.9863 42.2755
|
| 50 |
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S 59.3728 59.8323 42.3816
|
| 51 |
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S 59.4595 59.6249 42.4964
|
| 52 |
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S 59.5654 59.3360 42.6062
|
| 53 |
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S 59.6852 59.1209 42.6501
|
| 54 |
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S 59.7838 58.8862 42.7507
|
| 55 |
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S 59.8140 58.7069 42.8409
|
| 56 |
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S 59.6603 58.5543 42.9119
|
| 57 |
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S 59.4116 58.4310 42.9198
|
| 58 |
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S 59.1441 58.3285 42.7861
|
| 59 |
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S 58.8733 58.3380 42.7648
|
| 60 |
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S 58.7913 58.2997 42.8064
|
| 61 |
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S 58.8997 58.2576 42.7864
|
| 62 |
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S 59.0967 58.3190 42.6042
|
| 63 |
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S 59.3178 58.4319 42.3466
|
| 64 |
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S 59.5794 58.4750 42.1804
|
| 65 |
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S 59.7095 58.4520 41.9473
|
| 66 |
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S 59.7208 58.3318 41.7036
|
| 67 |
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S 59.7958 58.1833 41.3736
|
| 68 |
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S 59.7990 58.0188 41.0643
|
| 69 |
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S 59.7552 57.9478 40.7746
|
| 70 |
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S 59.7559 57.9015 40.5188
|
| 71 |
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S 59.7504 57.9039 40.3282
|
| 72 |
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S 59.7864 57.9165 40.1097
|
| 73 |
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S 59.7694 57.8589 39.9476
|
| 74 |
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S 59.7103 57.8702 39.9110
|
| 75 |
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S 59.5970 57.8633 39.9322
|
| 76 |
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S 59.4934 57.7663 40.0333
|
| 77 |
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S 59.3871 57.6203 40.2062
|
| 78 |
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S 59.2657 57.4760 40.4154
|
| 79 |
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S 59.1614 57.3792 40.4904
|
| 80 |
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S 59.2294 57.2299 40.5292
|
| 81 |
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S 59.3794 57.1172 40.5130
|
| 82 |
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S 59.5377 57.0966 40.3973
|
| 83 |
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S 59.6259 57.1245 40.2678
|
| 84 |
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S 59.6652 57.1489 40.1865
|
| 85 |
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S 59.6934 57.1559 40.2369
|
| 86 |
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S 59.6630 57.0864 40.2962
|
| 87 |
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S 59.6310 56.9814 40.3623
|
| 88 |
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S 59.5562 56.9688 40.3616
|
| 89 |
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S 59.4503 56.9963 40.3348
|
| 90 |
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S 59.3043 57.0301 40.3671
|
| 91 |
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S 59.1270 57.0294 40.4662
|
| 92 |
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S 58.9079 57.1059 40.6297
|
| 93 |
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S 58.7109 57.1707 40.7627
|
| 94 |
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|
| 95 |
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|
| 96 |
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S 57.3430 57.3870 40.7200
|
| 97 |
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S 56.9832 57.3807 40.8944
|
| 98 |
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S 56.7135 57.4817 41.0978
|
| 99 |
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S 56.4864 57.5676 41.3672
|
| 100 |
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S 56.1895 57.4712 41.6582
|
| 101 |
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S 55.9889 57.2266 41.8517
|
| 102 |
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S 55.9734 57.0171 41.8833
|
| 103 |
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S 56.1150 56.8701 41.7895
|
| 104 |
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S 56.2773 56.6793 41.6653
|
| 105 |
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S 56.4378 56.5066 41.6508
|
| 106 |
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S 56.6166 56.2959 41.6214
|
| 107 |
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S 56.7346 56.1153 41.4096
|
| 108 |
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S 56.7845 55.9256 41.2786
|
| 109 |
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S 56.7991 55.7455 41.3353
|
| 110 |
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S 56.7922 55.5520 41.4016
|
| 111 |
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S 56.8087 55.3933 41.4655
|
| 112 |
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S 56.8512 55.2320 41.4827
|
| 113 |
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S 56.7939 55.0798 41.4615
|
| 114 |
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S 56.7200 55.0403 41.4350
|
| 115 |
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S 56.6516 55.1480 41.3363
|
| 116 |
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S 56.5421 55.3620 41.2866
|
| 117 |
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S 56.4500 55.5515 41.3725
|
| 118 |
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S 56.4702 55.6955 41.3846
|
| 119 |
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S 56.5092 55.7963 41.4119
|
| 120 |
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S 56.5691 55.9429 41.3843
|
| 121 |
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S 56.6494 56.1736 41.3281
|
| 122 |
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S 56.6246 56.4645 41.3195
|
| 123 |
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S 56.6331 56.7533 41.4371
|
| 124 |
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S 56.6564 56.9314 41.6006
|
| 125 |
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S 56.5863 57.1431 41.6703
|
| 126 |
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S 56.5120 57.3486 41.5523
|
| 127 |
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S 56.4508 57.6197 41.3966
|
| 128 |
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S 56.4358 57.7581 41.3183
|
| 129 |
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S 56.4579 57.7497 41.3642
|
| 130 |
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S 56.4729 57.6948 41.4383
|
| 131 |
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S 56.4363 57.7106 41.4706
|
| 132 |
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S 56.3990 57.9061 41.5467
|
| 133 |
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S 56.3128 58.0809 41.4904
|
| 134 |
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S 56.2883 58.2619 41.3399
|
| 135 |
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S 56.3021 58.3932 41.1806
|
| 136 |
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S 56.3486 58.5232 41.1614
|
| 137 |
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|
| 138 |
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S 56.1994 58.5003 41.3623
|
| 139 |
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S 56.1828 58.4316 41.4375
|
| 140 |
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S 56.1515 58.3234 41.4757
|
| 141 |
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S 56.1380 58.3226 41.4090
|
| 142 |
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S 56.1418 58.4309 41.2560
|
| 143 |
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S 56.2592 58.5417 41.1472
|
| 144 |
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S 56.4088 58.6228 41.0739
|
| 145 |
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S 56.6164 58.7532 40.8795
|
| 146 |
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S 56.8956 58.7156 40.6799
|
| 147 |
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S 57.3142 58.5504 40.3904
|
| 148 |
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S 57.7312 58.4605 40.0722
|
| 149 |
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S 58.0194 58.4326 39.7461
|
| 150 |
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S 58.2555 58.4659 39.4775
|
| 151 |
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S 58.4910 58.5466 39.2704
|
| 152 |
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S 58.7071 58.5775 39.0904
|
3ckz_ligand_native_310/MCpath20.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
|
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|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
+
S 57.1891 57.9168 42.9189
|
| 4 |
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S 57.1075 57.9812 42.9064
|
| 5 |
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S 57.1330 57.9969 42.9852
|
| 6 |
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S 57.2531 57.9363 43.0577
|
| 7 |
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S 57.4127 57.8484 43.0734
|
| 8 |
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S 57.5653 57.7509 43.1218
|
| 9 |
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S 57.7061 57.6483 43.1356
|
| 10 |
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S 57.8004 57.5502 43.0909
|
| 11 |
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S 57.8196 57.5715 42.9949
|
| 12 |
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S 57.8081 57.6488 42.8234
|
| 13 |
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S 57.8231 57.7445 42.6382
|
| 14 |
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S 57.7912 57.7826 42.4194
|
| 15 |
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S 57.6749 57.7080 42.2470
|
| 16 |
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S 57.5778 57.5369 42.1847
|
| 17 |
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S 57.4665 57.3661 42.0978
|
| 18 |
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S 57.3869 57.2788 41.9608
|
| 19 |
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S 57.2819 57.2559 41.7311
|
| 20 |
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S 57.1836 57.2952 41.5649
|
| 21 |
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S 57.1467 57.4333 41.4465
|
| 22 |
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S 57.2196 57.4310 41.4158
|
| 23 |
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S 57.3254 57.4464 41.4664
|
| 24 |
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S 57.4138 57.4778 41.4946
|
| 25 |
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S 57.4701 57.4888 41.5860
|
| 26 |
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S 57.5542 57.5182 41.6119
|
| 27 |
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S 57.6830 57.5651 41.7450
|
| 28 |
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S 57.7321 57.5881 41.9090
|
| 29 |
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S 57.7152 57.5495 42.0042
|
| 30 |
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S 57.6380 57.4303 42.1201
|
| 31 |
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S 57.5225 57.3319 42.1726
|
| 32 |
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S 57.4634 57.2629 42.3285
|
| 33 |
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S 57.3718 57.3394 42.5454
|
| 34 |
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S 57.2758 57.4900 42.8044
|
| 35 |
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S 57.1968 57.5212 43.0473
|
| 36 |
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S 57.1860 57.4541 43.2572
|
| 37 |
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S 57.2546 57.4072 43.6064
|
| 38 |
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S 57.3439 57.4819 43.9676
|
| 39 |
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S 57.3836 57.6007 44.1938
|
| 40 |
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S 57.3193 57.8261 44.2762
|
| 41 |
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S 57.2581 58.0587 44.3255
|
| 42 |
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S 57.2163 58.3299 44.2122
|
| 43 |
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S 57.2731 58.5773 44.0530
|
| 44 |
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S 57.2747 58.8444 43.9780
|
| 45 |
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S 57.2405 59.1494 43.8971
|
| 46 |
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S 57.2111 59.3808 43.6938
|
| 47 |
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S 57.2062 59.5817 43.4690
|
| 48 |
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S 57.2373 59.8094 43.1550
|
| 49 |
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S 57.3381 59.8613 42.9434
|
| 50 |
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S 57.4440 59.8207 42.7568
|
| 51 |
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S 57.5612 59.7018 42.7283
|
| 52 |
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S 57.6586 59.7287 42.6195
|
| 53 |
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S 57.6635 59.7505 42.5071
|
| 54 |
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S 57.5837 59.7909 42.4692
|
| 55 |
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S 57.5629 59.8987 42.3727
|
| 56 |
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S 57.6087 59.8523 42.3492
|
| 57 |
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S 57.5616 59.7588 42.2616
|
| 58 |
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S 57.4813 59.8038 42.2254
|
| 59 |
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S 57.4369 59.8184 42.3364
|
| 60 |
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S 57.4027 59.6671 42.4774
|
| 61 |
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S 57.3947 59.4662 42.5684
|
| 62 |
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S 57.3663 59.2712 42.5448
|
| 63 |
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S 57.3303 59.2083 42.4959
|
| 64 |
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S 57.3280 59.2980 42.5803
|
| 65 |
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S 57.2661 59.4650 42.5811
|
| 66 |
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S 57.2560 59.5677 42.5218
|
| 67 |
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S 57.1992 59.6599 42.4264
|
| 68 |
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S 57.1348 59.8055 42.3432
|
| 69 |
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S 57.0838 59.9844 42.3073
|
| 70 |
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S 57.1977 60.1381 42.3221
|
| 71 |
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S 57.3379 60.3238 42.2441
|
| 72 |
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S 57.4036 60.5228 42.1456
|
| 73 |
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S 57.3525 60.5622 42.0808
|
| 74 |
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S 57.3579 60.4657 41.8832
|
| 75 |
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S 57.4703 60.3822 41.6441
|
| 76 |
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S 57.6338 60.3244 41.3720
|
| 77 |
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S 57.8017 60.2452 41.0450
|
| 78 |
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S 57.9625 59.9455 40.8792
|
| 79 |
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S 58.1822 59.5921 40.8606
|
| 80 |
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S 58.3133 59.3382 40.7750
|
| 81 |
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S 58.4177 59.1624 40.5863
|
| 82 |
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S 58.4460 58.9100 40.4174
|
| 83 |
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S 58.4725 58.7010 40.1137
|
| 84 |
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S 58.4761 58.5480 39.8492
|
| 85 |
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S 58.4722 58.4034 39.6956
|
| 86 |
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S 58.4975 58.2968 39.6661
|
| 87 |
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S 58.4866 58.1730 39.7132
|
| 88 |
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S 58.3827 58.1649 39.7795
|
| 89 |
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S 58.2790 58.2319 39.8363
|
| 90 |
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S 58.1892 58.2741 39.8983
|
| 91 |
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S 58.1605 58.3708 39.9438
|
| 92 |
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S 58.1784 58.5132 39.9477
|
| 93 |
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S 58.1854 58.6759 39.9582
|
| 94 |
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S 58.1512 58.7715 39.9529
|
| 95 |
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S 58.1784 58.7109 39.9825
|
| 96 |
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S 58.1913 58.6403 39.9502
|
| 97 |
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S 58.1860 58.5765 39.8894
|
| 98 |
+
S 58.3584 58.5537 39.7840
|
| 99 |
+
S 58.5475 58.5127 39.5702
|
| 100 |
+
S 58.7965 58.3638 39.4035
|
| 101 |
+
S 59.1606 58.1021 39.3418
|
| 102 |
+
S 59.5378 57.9496 39.2358
|
| 103 |
+
S 59.7812 58.0965 39.0881
|
3ckz_ligand_native_310/MCpath21.xyz
ADDED
|
@@ -0,0 +1,89 @@
|
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|
| 1 |
+
87
|
| 2 |
+
87
|
| 3 |
+
S 57.1508 57.9178 42.8888
|
| 4 |
+
S 57.1339 57.8692 42.8613
|
| 5 |
+
S 57.1357 57.8643 42.8530
|
| 6 |
+
S 57.1553 57.9061 42.8230
|
| 7 |
+
S 57.2047 58.0001 42.8441
|
| 8 |
+
S 57.2407 58.0851 42.8603
|
| 9 |
+
S 57.2439 58.1082 42.8008
|
| 10 |
+
S 57.2249 58.0827 42.7336
|
| 11 |
+
S 57.2802 58.0108 42.7143
|
| 12 |
+
S 57.4351 58.0010 42.6212
|
| 13 |
+
S 57.6097 58.0268 42.5980
|
| 14 |
+
S 57.7459 58.1507 42.5737
|
| 15 |
+
S 57.8274 58.3052 42.6024
|
| 16 |
+
S 57.7209 58.3658 42.6599
|
| 17 |
+
S 57.6228 58.4657 42.5923
|
| 18 |
+
S 57.5805 58.6380 42.5947
|
| 19 |
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S 57.6482 58.8519 42.6519
|
| 20 |
+
S 57.6584 59.0867 42.6500
|
| 21 |
+
S 57.7608 59.2811 42.6761
|
| 22 |
+
S 57.7982 59.4649 42.7981
|
| 23 |
+
S 57.8057 59.6625 42.8941
|
| 24 |
+
S 57.8872 59.7706 42.9185
|
| 25 |
+
S 57.9975 59.7225 42.7500
|
| 26 |
+
S 58.1330 59.5395 42.5909
|
| 27 |
+
S 58.4221 59.3712 42.4866
|
| 28 |
+
S 58.7730 59.2774 42.4715
|
| 29 |
+
S 58.9535 59.1925 42.3471
|
| 30 |
+
S 59.0401 59.0973 42.2308
|
| 31 |
+
S 59.1767 58.9975 42.1671
|
| 32 |
+
S 59.2687 58.8923 42.2438
|
| 33 |
+
S 59.3556 58.8560 42.3420
|
| 34 |
+
S 59.3410 58.8789 42.4634
|
| 35 |
+
S 59.3632 58.9136 42.4707
|
| 36 |
+
S 59.4529 58.9718 42.5455
|
| 37 |
+
S 59.5995 59.0976 42.5167
|
| 38 |
+
S 59.7014 59.2759 42.4923
|
| 39 |
+
S 59.7554 59.4233 42.4742
|
| 40 |
+
S 59.8307 59.5377 42.4792
|
| 41 |
+
S 59.9729 59.6008 42.5429
|
| 42 |
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S 60.0533 59.5516 42.4544
|
| 43 |
+
S 60.1060 59.3842 42.3795
|
| 44 |
+
S 60.1664 59.3360 42.3104
|
| 45 |
+
S 60.2154 59.1567 42.3400
|
| 46 |
+
S 60.2984 58.9618 42.4040
|
| 47 |
+
S 60.4765 58.9078 42.4187
|
| 48 |
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S 60.5715 58.9900 42.2495
|
| 49 |
+
S 60.6965 59.0777 42.0839
|
| 50 |
+
S 60.8002 59.1607 41.8657
|
| 51 |
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S 60.9043 59.1785 41.5320
|
| 52 |
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S 60.9185 59.0895 41.2328
|
| 53 |
+
S 60.9089 58.9139 41.0604
|
| 54 |
+
S 61.0108 58.7183 40.9173
|
| 55 |
+
S 61.0631 58.4105 40.8424
|
| 56 |
+
S 60.9237 58.1338 40.8815
|
| 57 |
+
S 60.7685 57.8708 40.8878
|
| 58 |
+
S 60.6260 57.6428 40.8345
|
| 59 |
+
S 60.4483 57.4711 40.7741
|
| 60 |
+
S 60.3267 57.2650 40.7154
|
| 61 |
+
S 60.1556 57.0444 40.7851
|
| 62 |
+
S 59.9748 56.8658 40.8866
|
| 63 |
+
S 59.8302 56.7755 40.8035
|
| 64 |
+
S 59.6830 56.7606 40.6392
|
| 65 |
+
S 59.4414 56.8096 40.6167
|
| 66 |
+
S 59.1607 56.8136 40.6333
|
| 67 |
+
S 58.9208 56.8275 40.7132
|
| 68 |
+
S 58.6465 56.9347 40.8309
|
| 69 |
+
S 58.3231 57.1155 40.8695
|
| 70 |
+
S 57.9789 57.3579 40.8602
|
| 71 |
+
S 57.7169 57.4457 40.8868
|
| 72 |
+
S 57.4647 57.4502 40.8903
|
| 73 |
+
S 57.2094 57.4036 40.7762
|
| 74 |
+
S 56.8760 57.4785 40.6027
|
| 75 |
+
S 56.5867 57.6081 40.5046
|
| 76 |
+
S 56.4265 57.6587 40.5880
|
| 77 |
+
S 56.3222 57.5910 40.6401
|
| 78 |
+
S 56.3160 57.6046 40.6396
|
| 79 |
+
S 56.3840 57.6089 40.7033
|
| 80 |
+
S 56.5367 57.5957 40.7740
|
| 81 |
+
S 56.6607 57.5514 40.8055
|
| 82 |
+
S 56.7610 57.4935 40.8389
|
| 83 |
+
S 56.7654 57.4587 40.7880
|
| 84 |
+
S 56.7960 57.3943 40.6092
|
| 85 |
+
S 56.9567 57.2530 40.4262
|
| 86 |
+
S 57.2233 57.0299 40.1908
|
| 87 |
+
S 57.5132 56.8645 39.9501
|
| 88 |
+
S 57.8038 56.8011 39.6473
|
| 89 |
+
S 58.0648 56.7144 39.3771
|
3ckz_ligand_native_310/MCpath22.xyz
ADDED
|
@@ -0,0 +1,84 @@
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|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
+
S 57.1815 57.9920 42.7554
|
| 4 |
+
S 57.2519 57.9823 42.6848
|
| 5 |
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S 57.3438 57.9776 42.6608
|
| 6 |
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S 57.3698 57.9308 42.6170
|
| 7 |
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S 57.4146 57.8440 42.5489
|
| 8 |
+
S 57.4547 57.8379 42.4775
|
| 9 |
+
S 57.4609 57.8772 42.4237
|
| 10 |
+
S 57.4017 57.9255 42.3764
|
| 11 |
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S 57.2983 58.0230 42.4487
|
| 12 |
+
S 57.2015 58.1971 42.6377
|
| 13 |
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S 57.1821 58.3374 42.8351
|
| 14 |
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S 57.1792 58.3412 42.9302
|
| 15 |
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S 57.1884 58.3836 42.9970
|
| 16 |
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S 57.2318 58.4780 43.0085
|
| 17 |
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S 57.2735 58.5271 42.9340
|
| 18 |
+
S 57.2738 58.6337 42.8457
|
| 19 |
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S 57.2511 58.7991 42.7730
|
| 20 |
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S 57.2099 58.9392 42.6688
|
| 21 |
+
S 57.1958 59.0612 42.6695
|
| 22 |
+
S 57.2072 59.2529 42.7769
|
| 23 |
+
S 57.3080 59.4362 42.8856
|
| 24 |
+
S 57.4563 59.4892 42.9123
|
| 25 |
+
S 57.5070 59.5169 42.9230
|
| 26 |
+
S 57.5381 59.6400 42.9118
|
| 27 |
+
S 57.5307 59.7365 42.9490
|
| 28 |
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S 57.5368 59.8681 42.9289
|
| 29 |
+
S 57.4547 59.9633 42.9180
|
| 30 |
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S 57.3537 59.9289 42.9454
|
| 31 |
+
S 57.2822 59.9526 42.8466
|
| 32 |
+
S 57.3460 60.0277 42.7483
|
| 33 |
+
S 57.3790 60.0662 42.6847
|
| 34 |
+
S 57.5032 60.1716 42.6097
|
| 35 |
+
S 57.4680 60.2542 42.5666
|
| 36 |
+
S 57.4099 60.3688 42.3886
|
| 37 |
+
S 57.4043 60.4783 42.2290
|
| 38 |
+
S 57.3031 60.4357 42.1274
|
| 39 |
+
S 57.2818 60.3285 42.1797
|
| 40 |
+
S 57.3777 60.2338 42.3048
|
| 41 |
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S 57.5185 60.3289 42.4390
|
| 42 |
+
S 57.6844 60.3462 42.5207
|
| 43 |
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S 57.7263 60.3449 42.4401
|
| 44 |
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S 57.8456 60.4513 42.3265
|
| 45 |
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S 58.0453 60.5675 42.2371
|
| 46 |
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S 58.2825 60.5368 42.2323
|
| 47 |
+
S 58.5917 60.5307 42.2259
|
| 48 |
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S 58.8547 60.5154 42.2254
|
| 49 |
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S 58.9651 60.4156 42.2745
|
| 50 |
+
S 59.0621 60.3072 42.3317
|
| 51 |
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S 59.1413 60.1131 42.3632
|
| 52 |
+
S 59.1923 59.8487 42.4105
|
| 53 |
+
S 59.2849 59.5591 42.3850
|
| 54 |
+
S 59.4217 59.3164 42.3588
|
| 55 |
+
S 59.5628 59.0514 42.2222
|
| 56 |
+
S 59.7360 58.7867 42.0697
|
| 57 |
+
S 59.7127 58.5849 41.8525
|
| 58 |
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S 59.5329 58.3563 41.6103
|
| 59 |
+
S 59.3046 58.1693 41.2792
|
| 60 |
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S 59.2323 57.9227 40.9918
|
| 61 |
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S 59.1089 57.7028 40.7505
|
| 62 |
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S 58.9891 57.6690 40.6037
|
| 63 |
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S 58.9290 57.6369 40.4680
|
| 64 |
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S 58.9990 57.5928 40.4609
|
| 65 |
+
S 59.0676 57.6564 40.5354
|
| 66 |
+
S 59.1615 57.8534 40.5385
|
| 67 |
+
S 59.1898 58.0003 40.5334
|
| 68 |
+
S 59.2190 58.1709 40.5889
|
| 69 |
+
S 59.3130 58.3243 40.7072
|
| 70 |
+
S 59.4291 58.4460 40.7530
|
| 71 |
+
S 59.5042 58.5381 40.7382
|
| 72 |
+
S 59.5799 58.5966 40.7501
|
| 73 |
+
S 59.6940 58.6385 40.7764
|
| 74 |
+
S 59.7311 58.7381 40.7727
|
| 75 |
+
S 59.7086 58.7251 40.7179
|
| 76 |
+
S 59.5810 58.6863 40.5597
|
| 77 |
+
S 59.5371 58.7180 40.4247
|
| 78 |
+
S 59.5373 58.7853 40.2924
|
| 79 |
+
S 59.6210 58.7612 40.2208
|
| 80 |
+
S 59.6376 58.7518 40.1767
|
| 81 |
+
S 59.6204 58.7567 39.9511
|
| 82 |
+
S 59.5668 58.6839 39.6441
|
| 83 |
+
S 59.5291 58.5832 39.3044
|
| 84 |
+
S 59.4121 58.4800 38.9894
|
3ckz_ligand_native_310/MCpath23.xyz
ADDED
|
@@ -0,0 +1,145 @@
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|
| 1 |
+
143
|
| 2 |
+
143
|
| 3 |
+
S 56.7269 58.3288 42.7282
|
| 4 |
+
S 56.7234 58.2494 42.7609
|
| 5 |
+
S 56.8376 58.2410 42.7192
|
| 6 |
+
S 56.9536 58.2930 42.7691
|
| 7 |
+
S 57.0949 58.3322 42.8581
|
| 8 |
+
S 57.2849 58.3808 42.9544
|
| 9 |
+
S 57.4342 58.3987 43.0794
|
| 10 |
+
S 57.4543 58.4637 43.0664
|
| 11 |
+
S 57.5290 58.4955 42.9107
|
| 12 |
+
S 57.6135 58.4573 42.7420
|
| 13 |
+
S 57.6253 58.2931 42.6694
|
| 14 |
+
S 57.5588 58.1221 42.6638
|
| 15 |
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S 57.4998 58.0190 42.6404
|
| 16 |
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S 57.5086 58.0175 42.5321
|
| 17 |
+
S 57.6056 58.1333 42.4908
|
| 18 |
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S 57.6656 58.2403 42.5057
|
| 19 |
+
S 57.6638 58.3124 42.5975
|
| 20 |
+
S 57.6874 58.3604 42.7399
|
| 21 |
+
S 57.6430 58.3563 42.9047
|
| 22 |
+
S 57.5623 58.3987 42.9797
|
| 23 |
+
S 57.4633 58.4710 42.9142
|
| 24 |
+
S 57.3388 58.4717 42.7139
|
| 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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S 58.5967 58.4643 42.2631
|
| 39 |
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S 59.0039 58.3708 42.3293
|
| 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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S 58.8572 59.5377 43.0901
|
| 53 |
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S 58.6810 59.6940 43.0171
|
| 54 |
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S 58.4853 59.8981 42.8531
|
| 55 |
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|
| 56 |
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S 58.0066 60.1972 42.5690
|
| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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S 55.7710 59.9020 42.8948
|
| 66 |
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S 55.8908 59.8264 42.8690
|
| 67 |
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S 56.0317 59.8536 42.8939
|
| 68 |
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S 56.2077 59.8988 42.8884
|
| 69 |
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|
| 70 |
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S 56.5780 60.0047 42.7929
|
| 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 56.1729 60.3863 42.7030
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| 77 |
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|
| 80 |
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|
| 81 |
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S 56.3042 60.5999 42.5683
|
| 82 |
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S 56.3988 60.4079 42.4922
|
| 83 |
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S 56.5621 60.3301 42.3886
|
| 84 |
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S 56.6709 60.3301 42.3094
|
| 85 |
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S 56.7221 60.3398 42.2738
|
| 86 |
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S 56.6924 60.3374 42.1374
|
| 87 |
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S 56.6327 60.2540 41.8472
|
| 88 |
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S 56.6519 60.0769 41.5371
|
| 89 |
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S 56.7600 59.8630 41.2730
|
| 90 |
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S 56.7379 59.7286 41.0061
|
| 91 |
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S 56.7646 59.5728 40.8625
|
| 92 |
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S 56.8330 59.2948 40.7792
|
| 93 |
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S 56.8944 59.0279 40.7316
|
| 94 |
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S 56.9512 58.8431 40.7797
|
| 95 |
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S 56.9587 58.6884 40.7729
|
| 96 |
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S 56.9613 58.4960 40.7645
|
| 97 |
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S 57.0123 58.2776 40.8501
|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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|
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|
| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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S 57.3668 57.6908 40.2140
|
| 109 |
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S 57.2860 57.6028 40.3167
|
| 110 |
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S 57.3122 57.5003 40.3870
|
| 111 |
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S 57.4438 57.3190 40.4839
|
| 112 |
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S 57.5132 57.1495 40.5189
|
| 113 |
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S 57.5029 56.8947 40.4965
|
| 114 |
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S 57.4421 56.6575 40.5430
|
| 115 |
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S 57.4540 56.4605 40.6153
|
| 116 |
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S 57.4918 56.4264 40.6826
|
| 117 |
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S 57.4743 56.4533 40.6723
|
| 118 |
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S 57.4653 56.3907 40.6670
|
| 119 |
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S 57.4897 56.3418 40.6715
|
| 120 |
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S 57.5085 56.4019 40.7009
|
| 121 |
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S 57.5359 56.3619 40.6947
|
| 122 |
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S 57.5858 56.3460 40.6428
|
| 123 |
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S 57.6805 56.3468 40.5927
|
| 124 |
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S 57.8440 56.3121 40.5508
|
| 125 |
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S 58.2504 56.3629 40.6115
|
| 126 |
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|
| 127 |
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S 59.2420 56.6248 40.6814
|
| 128 |
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S 59.5278 56.7512 40.6980
|
| 129 |
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S 59.7697 56.8702 40.6824
|
| 130 |
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S 59.9137 56.9232 40.6131
|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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S 59.8618 57.3656 40.0510
|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
3ckz_ligand_native_310/MCpath24.xyz
ADDED
|
@@ -0,0 +1,82 @@
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|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
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| 4 |
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| 5 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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|
| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 57.8890 58.5238 42.5323
|
| 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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S 58.8604 58.3512 42.4730
|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 59.0509 58.5392 42.8423
|
| 38 |
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S 59.0263 58.4779 43.0206
|
| 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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S 60.7719 58.4514 42.5269
|
| 49 |
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S 61.0911 58.4054 42.3853
|
| 50 |
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S 61.2546 58.3232 42.2243
|
| 51 |
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S 61.3008 58.2764 42.0857
|
| 52 |
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S 61.2783 58.2270 42.0070
|
| 53 |
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S 61.1732 58.3016 41.9740
|
| 54 |
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S 61.0701 58.3138 41.9588
|
| 55 |
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|
| 56 |
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S 60.8730 58.3798 41.8567
|
| 57 |
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S 60.8724 58.3962 41.7699
|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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S 61.1469 58.3533 41.2713
|
| 62 |
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S 61.2192 58.2064 41.1589
|
| 63 |
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S 61.2761 57.9805 40.9585
|
| 64 |
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S 61.2580 57.8895 40.7371
|
| 65 |
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S 61.1761 57.9607 40.4545
|
| 66 |
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S 61.0989 58.1784 40.3072
|
| 67 |
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S 60.9505 58.2260 40.2218
|
| 68 |
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S 60.8422 58.0953 40.1476
|
| 69 |
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S 60.8626 57.9308 40.1347
|
| 70 |
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S 60.9620 57.8234 40.1294
|
| 71 |
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S 61.0578 57.7059 40.0896
|
| 72 |
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S 61.2492 57.5903 40.0897
|
| 73 |
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S 61.2513 57.5041 40.0285
|
| 74 |
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S 61.1276 57.3476 40.0399
|
| 75 |
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S 61.1016 57.1434 40.0867
|
| 76 |
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S 61.1095 57.0548 40.0278
|
| 77 |
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S 61.0804 57.0341 39.9103
|
| 78 |
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S 61.0028 57.0461 39.8457
|
| 79 |
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S 60.9856 57.0284 39.7198
|
| 80 |
+
S 61.1431 57.0018 39.5074
|
| 81 |
+
S 61.3790 57.0272 39.3116
|
| 82 |
+
S 61.4624 57.0055 39.0940
|
3ckz_ligand_native_310/MCpath25.xyz
ADDED
|
@@ -0,0 +1,114 @@
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|
| 1 |
+
112
|
| 2 |
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112
|
| 3 |
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S 56.9726 58.0613 43.1126
|
| 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 57.1352 58.6051 42.7471
|
| 18 |
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S 57.1143 58.6645 42.8685
|
| 19 |
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|
| 20 |
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S 57.1228 58.8235 43.0033
|
| 21 |
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|
| 22 |
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S 57.0980 59.0669 43.0090
|
| 23 |
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S 57.0519 59.2993 42.9759
|
| 24 |
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S 57.0378 59.4463 42.9608
|
| 25 |
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S 57.1720 59.5578 42.9363
|
| 26 |
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S 57.4703 59.6474 42.8692
|
| 27 |
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S 57.7476 59.7380 42.8022
|
| 28 |
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S 57.9456 59.7354 42.7524
|
| 29 |
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S 58.2265 59.4942 42.8084
|
| 30 |
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S 58.6107 59.2563 42.9005
|
| 31 |
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S 58.9305 59.1225 42.9305
|
| 32 |
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S 59.0520 58.9665 43.0392
|
| 33 |
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S 59.1299 58.7872 43.1403
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 59.2343 58.1672 43.5939
|
| 37 |
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|
| 38 |
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S 59.1413 58.0779 43.7781
|
| 39 |
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S 59.1249 58.0653 43.7730
|
| 40 |
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S 59.1004 58.0892 43.7227
|
| 41 |
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S 59.1964 58.1101 43.6888
|
| 42 |
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S 59.3322 58.1788 43.5820
|
| 43 |
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S 59.4384 58.2786 43.4651
|
| 44 |
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S 59.4897 58.3643 43.3997
|
| 45 |
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S 59.4671 58.3614 43.3778
|
| 46 |
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S 59.5065 58.3002 43.4247
|
| 47 |
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S 59.6369 58.2547 43.5909
|
| 48 |
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S 59.7079 58.3045 43.6808
|
| 49 |
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S 59.7429 58.3494 43.6705
|
| 50 |
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S 59.7364 58.4205 43.7296
|
| 51 |
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S 59.7768 58.4243 43.8599
|
| 52 |
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S 59.7834 58.4524 43.9087
|
| 53 |
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S 59.6924 58.6266 43.8857
|
| 54 |
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S 59.6679 58.8297 43.7950
|
| 55 |
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S 59.6786 59.1528 43.7342
|
| 56 |
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S 59.6918 59.5596 43.6767
|
| 57 |
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S 59.6532 60.0141 43.6898
|
| 58 |
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S 59.5146 60.3456 43.8482
|
| 59 |
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S 59.4067 60.3860 43.9208
|
| 60 |
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|
| 61 |
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S 59.4408 60.1259 43.9445
|
| 62 |
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|
| 63 |
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S 59.5398 60.1683 43.8685
|
| 64 |
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S 59.7380 60.1640 43.6742
|
| 65 |
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S 59.9146 60.2846 43.5478
|
| 66 |
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S 60.0836 60.4323 43.4477
|
| 67 |
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S 60.2976 60.4754 43.4059
|
| 68 |
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S 60.5419 60.3448 43.3310
|
| 69 |
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S 60.7888 60.1162 43.2011
|
| 70 |
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S 60.8787 59.9779 42.9947
|
| 71 |
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S 60.9616 59.8454 42.8562
|
| 72 |
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S 61.0949 59.7433 42.7204
|
| 73 |
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S 61.2913 59.5988 42.4705
|
| 74 |
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S 61.4763 59.3754 42.3046
|
| 75 |
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S 61.7020 59.2623 42.1856
|
| 76 |
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S 61.9386 59.3011 42.0821
|
| 77 |
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S 62.1117 59.3269 41.9133
|
| 78 |
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S 62.1484 59.4678 41.8299
|
| 79 |
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S 62.0957 59.6066 41.7382
|
| 80 |
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S 62.0398 59.6486 41.7483
|
| 81 |
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S 62.0068 59.5839 41.8027
|
| 82 |
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S 61.9761 59.5592 41.8326
|
| 83 |
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S 61.9067 59.4893 41.7192
|
| 84 |
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S 61.7852 59.4534 41.6081
|
| 85 |
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S 61.6378 59.4416 41.5354
|
| 86 |
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S 61.4848 59.5274 41.4894
|
| 87 |
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S 61.3606 59.6065 41.3842
|
| 88 |
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S 61.2648 59.6184 41.2235
|
| 89 |
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S 61.2170 59.6120 41.1470
|
| 90 |
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S 61.0812 59.6072 41.1415
|
| 91 |
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S 61.0913 59.6055 41.1720
|
| 92 |
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S 61.1010 59.6648 41.2373
|
| 93 |
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S 61.2327 59.6799 41.3200
|
| 94 |
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S 61.3519 59.5567 41.3625
|
| 95 |
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S 61.3493 59.4486 41.3525
|
| 96 |
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S 61.3311 59.2765 41.3184
|
| 97 |
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S 61.2731 59.1731 41.2787
|
| 98 |
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S 61.2140 59.2025 41.4138
|
| 99 |
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S 61.1449 59.1951 41.6246
|
| 100 |
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S 61.0844 59.2680 41.7681
|
| 101 |
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S 61.0864 59.3789 41.8509
|
| 102 |
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S 61.1435 59.4472 41.7861
|
| 103 |
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S 61.2700 59.4530 41.6594
|
| 104 |
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S 61.2494 59.4909 41.5267
|
| 105 |
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S 61.2057 59.5263 41.2975
|
| 106 |
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S 61.2934 59.3643 41.1605
|
| 107 |
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S 61.3876 59.1695 41.0479
|
| 108 |
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S 61.4390 59.1197 40.8269
|
| 109 |
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S 61.5229 59.1156 40.5446
|
| 110 |
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S 61.6481 59.0190 40.2114
|
| 111 |
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S 61.8378 59.0509 39.8231
|
| 112 |
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S 62.1229 59.1128 39.5316
|
| 113 |
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S 62.4406 59.2224 39.3499
|
| 114 |
+
S 62.6247 59.3744 39.1647
|
3ckz_ligand_native_310/MCpath26.xyz
ADDED
|
@@ -0,0 +1,115 @@
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|
| 1 |
+
113
|
| 2 |
+
113
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 57.4365 56.5768 40.2242
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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S 60.2965 57.9201 41.0757
|
| 71 |
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S 60.4545 57.9615 41.1943
|
| 72 |
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S 60.4392 57.9998 41.4478
|
| 73 |
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S 60.3212 58.0490 41.6054
|
| 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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S 59.3350 58.7553 42.8369
|
| 81 |
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S 59.2292 58.9507 42.9277
|
| 82 |
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S 59.1283 59.0792 42.8836
|
| 83 |
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S 59.0296 59.1856 42.7323
|
| 84 |
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S 58.9796 59.2807 42.6176
|
| 85 |
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S 58.9918 59.2969 42.5342
|
| 86 |
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S 59.0506 59.3160 42.3932
|
| 87 |
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S 59.0901 59.3603 42.2422
|
| 88 |
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S 59.1778 59.3552 42.1513
|
| 89 |
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S 59.3048 59.2251 42.1809
|
| 90 |
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S 59.3905 59.1421 42.1714
|
| 91 |
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S 59.4140 59.0967 42.0863
|
| 92 |
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S 59.3430 59.1660 41.9186
|
| 93 |
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S 59.3179 59.3118 41.7314
|
| 94 |
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S 59.3462 59.4567 41.5168
|
| 95 |
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S 59.2928 59.5197 41.2560
|
| 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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S 58.8148 59.0755 40.3053
|
| 101 |
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S 58.7217 58.8876 40.1513
|
| 102 |
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S 58.6398 58.6745 40.1113
|
| 103 |
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S 58.5738 58.4349 40.1010
|
| 104 |
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S 58.5408 58.2556 40.0959
|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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S 58.6220 57.9905 39.2671
|
| 115 |
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S 58.7179 57.9427 39.1209
|
3ckz_ligand_native_310/MCpath27.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
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S 56.5308 57.9865 42.8548
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 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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S 59.5217 57.0293 42.5458
|
| 41 |
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S 59.6779 56.9318 42.5109
|
| 42 |
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S 59.7824 56.9450 42.4279
|
| 43 |
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S 59.9940 56.9998 42.3847
|
| 44 |
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|
| 45 |
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|
| 46 |
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S 60.1944 57.2640 41.9037
|
| 47 |
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S 60.0786 57.3743 41.7034
|
| 48 |
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S 60.1111 57.3519 41.4923
|
| 49 |
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S 60.0909 57.2132 41.3576
|
| 50 |
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S 59.9266 57.0957 41.2921
|
| 51 |
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| 52 |
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| 53 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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S 57.7406 56.1976 40.7934
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| 69 |
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S 57.3503 56.3186 40.9173
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| 70 |
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| 73 |
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| 74 |
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| 75 |
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S 55.8824 56.7812 40.8873
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| 76 |
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| 77 |
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S 56.5062 56.3616 40.6950
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| 79 |
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| 80 |
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S 56.5226 55.9884 40.6312
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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|
| 85 |
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| 86 |
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| 87 |
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S 56.7303 54.8822 39.8818
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| 88 |
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S 56.7838 55.0173 39.6817
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| 89 |
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S 56.7494 55.2195 39.4746
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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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| 100 |
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| 101 |
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| 102 |
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|
| 103 |
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|
3ckz_ligand_native_310/MCpath28.xyz
ADDED
|
@@ -0,0 +1,155 @@
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| 1 |
+
153
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| 2 |
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153
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| 3 |
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| 4 |
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| 28 |
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 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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| 56 |
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| 57 |
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| 63 |
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| 67 |
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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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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 126 |
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| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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| 134 |
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| 135 |
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|
| 136 |
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| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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| 143 |
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| 155 |
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3ckz_ligand_native_310/MCpath29.xyz
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
+
127
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| 2 |
+
127
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| 3 |
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S 56.9585 57.7854 42.9415
|
| 4 |
+
S 57.0650 57.8643 42.8833
|
| 5 |
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S 57.2398 57.9819 42.7758
|
| 6 |
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S 57.3912 58.0649 42.7230
|
| 7 |
+
S 57.4586 58.1337 42.7545
|
| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 13 |
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| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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S 59.9529 57.4956 40.8314
|
| 80 |
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S 60.0704 57.6240 40.9202
|
| 81 |
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S 60.1190 57.6752 40.8937
|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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| 90 |
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|
| 91 |
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| 92 |
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| 93 |
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|
| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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S 61.7592 57.6537 39.8815
|
| 105 |
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S 61.6558 57.7020 39.8602
|
| 106 |
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S 61.5125 57.5957 39.8112
|
| 107 |
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S 61.4493 57.4545 39.7305
|
| 108 |
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S 61.4746 57.4356 39.5679
|
| 109 |
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S 61.3572 57.3420 39.4283
|
| 110 |
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S 61.1605 57.2853 39.2913
|
| 111 |
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S 61.0031 57.2330 39.2550
|
| 112 |
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S 60.9897 57.3271 39.3149
|
| 113 |
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S 61.0736 57.2941 39.4044
|
| 114 |
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S 61.1975 57.1409 39.4355
|
| 115 |
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|
| 116 |
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S 61.6092 57.0262 39.3607
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| 117 |
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| 118 |
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| 119 |
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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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S 63.1803 57.5421 38.3836
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| 126 |
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| 127 |
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| 128 |
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|
| 129 |
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|
3ckz_ligand_native_310/MCpath3.xyz
ADDED
|
@@ -0,0 +1,42 @@
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|
| 1 |
+
40
|
| 2 |
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40
|
| 3 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 57.2488 58.1387 42.9404
|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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S 57.6886 58.2485 41.6977
|
| 22 |
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S 57.6433 58.2878 41.5427
|
| 23 |
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S 57.6272 58.4215 41.3942
|
| 24 |
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S 57.5398 58.4320 41.2293
|
| 25 |
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|
| 26 |
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S 57.3719 58.0599 40.9003
|
| 27 |
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S 57.4227 57.8442 40.9084
|
| 28 |
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S 57.5168 57.7231 40.9125
|
| 29 |
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S 57.6500 57.5931 40.9015
|
| 30 |
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S 57.7806 57.4822 40.9309
|
| 31 |
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|
| 32 |
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S 58.0624 57.4130 40.7551
|
| 33 |
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S 58.3882 57.3304 40.6870
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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S 58.6191 57.2886 40.2088
|
| 42 |
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S 58.6561 57.2182 40.0953
|
3ckz_ligand_native_310/MCpath30.xyz
ADDED
|
@@ -0,0 +1,139 @@
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|
| 1 |
+
137
|
| 2 |
+
137
|
| 3 |
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S 56.9749 57.9208 43.0740
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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S 57.3741 58.5284 42.8033
|
| 28 |
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S 57.5506 58.6276 42.8057
|
| 29 |
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S 57.7266 58.7848 42.7103
|
| 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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S 60.1150 58.1891 43.8564
|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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| 133 |
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| 138 |
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| 139 |
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|
3ckz_ligand_native_310/MCpath31.xyz
ADDED
|
@@ -0,0 +1,167 @@
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| 1 |
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165
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| 2 |
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165
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| 75 |
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| 167 |
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3ckz_ligand_native_310/MCpath32.xyz
ADDED
|
@@ -0,0 +1,133 @@
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|
| 1 |
+
131
|
| 2 |
+
131
|
| 3 |
+
S 56.9323 58.0418 42.7921
|
| 4 |
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S 56.9724 57.9014 42.7275
|
| 5 |
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| 6 |
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S 57.1842 57.7451 42.7591
|
| 7 |
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S 57.4278 57.7125 42.8555
|
| 8 |
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|
| 9 |
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S 57.7001 57.6152 43.0200
|
| 10 |
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|
| 11 |
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| 12 |
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S 57.4642 57.8229 42.9362
|
| 13 |
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S 57.4629 58.0022 42.8324
|
| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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S 57.0542 58.9309 42.4302
|
| 21 |
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S 57.0876 59.0914 42.4336
|
| 22 |
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S 57.1308 59.3137 42.5115
|
| 23 |
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S 57.2094 59.4430 42.5309
|
| 24 |
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S 57.3277 59.5844 42.6315
|
| 25 |
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S 57.4589 59.6523 42.7381
|
| 26 |
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S 57.6342 59.6282 42.7378
|
| 27 |
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S 57.8160 59.5908 42.7854
|
| 28 |
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S 57.9752 59.5693 42.7712
|
| 29 |
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S 58.1520 59.4607 42.7033
|
| 30 |
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S 58.2526 59.2913 42.7863
|
| 31 |
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S 58.3960 59.1189 43.0413
|
| 32 |
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S 58.5562 58.9852 43.3301
|
| 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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S 58.9191 58.2714 43.7900
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| 39 |
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S 58.9441 58.2705 43.6427
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| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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S 59.6781 58.2372 43.3426
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| 45 |
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| 46 |
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|
| 47 |
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S 60.0901 58.4544 43.4220
|
| 48 |
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| 49 |
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| 50 |
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S 60.5150 58.3192 43.3232
|
| 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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S 61.6757 59.1759 41.3865
|
| 68 |
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S 61.5144 59.1528 41.2309
|
| 69 |
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S 61.3846 59.1495 41.1118
|
| 70 |
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S 61.2899 59.0913 41.0603
|
| 71 |
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S 61.2592 59.0498 40.9979
|
| 72 |
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|
| 73 |
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S 61.2781 59.1169 40.9759
|
| 74 |
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S 61.2918 59.2025 41.0478
|
| 75 |
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S 61.2355 59.4064 40.9914
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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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S 61.6691 59.8810 40.2263
|
| 81 |
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S 61.7341 59.8402 40.0476
|
| 82 |
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S 61.8251 59.7307 40.0039
|
| 83 |
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S 61.9070 59.5569 40.0083
|
| 84 |
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S 61.9748 59.4073 40.0120
|
| 85 |
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S 62.0507 59.1630 40.0040
|
| 86 |
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S 62.1169 59.0068 39.8780
|
| 87 |
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S 62.2575 58.9658 39.6524
|
| 88 |
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S 62.4080 59.0139 39.4353
|
| 89 |
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S 62.6360 59.1402 39.4132
|
| 90 |
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S 62.9070 59.3696 39.4312
|
| 91 |
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S 63.2936 59.4501 39.3806
|
| 92 |
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S 63.6436 59.4444 39.3980
|
| 93 |
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S 63.9873 59.4864 39.4347
|
| 94 |
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S 64.2256 59.5578 39.4183
|
| 95 |
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S 64.4143 59.6807 39.5190
|
| 96 |
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S 64.5281 59.7443 39.6605
|
| 97 |
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S 64.5642 59.8200 39.7153
|
| 98 |
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S 64.5865 59.9979 39.7362
|
| 99 |
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S 64.6221 60.2213 39.6518
|
| 100 |
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S 64.6066 60.4366 39.5806
|
| 101 |
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S 64.5489 60.5855 39.5869
|
| 102 |
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S 64.5801 60.7203 39.5350
|
| 103 |
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S 64.6771 60.8001 39.3323
|
| 104 |
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S 64.8445 60.8442 39.1477
|
| 105 |
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S 64.9739 60.7996 39.0277
|
| 106 |
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|
| 107 |
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S 65.0927 60.8643 38.8408
|
| 108 |
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S 65.1649 60.8602 38.7470
|
| 109 |
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S 65.2419 60.8883 38.7478
|
| 110 |
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S 65.3384 60.9404 38.7680
|
| 111 |
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S 65.4778 61.1033 38.8254
|
| 112 |
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S 65.5497 61.3809 38.8190
|
| 113 |
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S 65.6150 61.5850 38.6396
|
| 114 |
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S 65.8044 61.7747 38.3986
|
| 115 |
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S 65.8072 62.0004 38.3716
|
| 116 |
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S 65.7766 62.1233 38.4408
|
| 117 |
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S 65.8685 62.1636 38.5104
|
| 118 |
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S 65.9947 62.1714 38.5071
|
| 119 |
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S 66.1305 62.2057 38.4879
|
| 120 |
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|
| 121 |
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S 66.2715 62.3283 38.3156
|
| 122 |
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S 66.3997 62.4876 38.3188
|
| 123 |
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S 66.5211 62.6166 38.3924
|
| 124 |
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S 66.6469 62.7346 38.4973
|
| 125 |
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S 66.7041 62.9415 38.5236
|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
+
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|
3ckz_ligand_native_310/MCpath33.xyz
ADDED
|
@@ -0,0 +1,75 @@
|
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
+
S 56.8995 57.9576 43.0506
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 57.4997 58.1570 42.8019
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 57.3648 58.5520 42.4642
|
| 21 |
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S 57.3515 58.5978 42.2646
|
| 22 |
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S 57.2918 58.7237 42.1260
|
| 23 |
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S 57.3842 58.7868 42.0209
|
| 24 |
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S 57.3961 58.8417 41.8937
|
| 25 |
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S 57.4329 58.9167 41.9953
|
| 26 |
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S 57.3744 58.9657 42.0683
|
| 27 |
+
S 57.3009 58.9731 42.2148
|
| 28 |
+
S 57.2073 59.1513 42.3957
|
| 29 |
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S 57.1639 59.4892 42.4914
|
| 30 |
+
S 57.1463 59.8919 42.5914
|
| 31 |
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S 57.1493 60.1223 42.6520
|
| 32 |
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S 57.1724 60.1694 42.6995
|
| 33 |
+
S 57.2752 60.1766 42.7615
|
| 34 |
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S 57.4231 60.1562 42.7930
|
| 35 |
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S 57.4232 60.1533 42.8593
|
| 36 |
+
S 57.2710 60.0540 42.9504
|
| 37 |
+
S 57.2360 59.9624 42.9671
|
| 38 |
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S 57.1355 59.8470 42.8831
|
| 39 |
+
S 57.0125 59.7676 42.6639
|
| 40 |
+
S 57.0111 59.7594 42.5058
|
| 41 |
+
S 56.9639 59.7742 42.5074
|
| 42 |
+
S 56.9667 59.8236 42.5822
|
| 43 |
+
S 56.9448 59.9198 42.6354
|
| 44 |
+
S 56.9559 60.0348 42.6310
|
| 45 |
+
S 57.0283 60.1777 42.5971
|
| 46 |
+
S 57.1324 60.3133 42.5997
|
| 47 |
+
S 57.2361 60.5006 42.5407
|
| 48 |
+
S 57.2891 60.4031 42.5097
|
| 49 |
+
S 57.3704 60.2350 42.4256
|
| 50 |
+
S 57.3812 60.2226 42.3637
|
| 51 |
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S 57.3803 60.2207 42.4212
|
| 52 |
+
S 57.3802 60.2650 42.3750
|
| 53 |
+
S 57.4599 60.2951 42.2748
|
| 54 |
+
S 57.6533 60.3573 42.2632
|
| 55 |
+
S 57.8087 60.6232 42.3092
|
| 56 |
+
S 58.0079 60.7591 42.2703
|
| 57 |
+
S 58.4035 60.7053 42.2100
|
| 58 |
+
S 58.7637 60.5519 42.1802
|
| 59 |
+
S 59.0251 60.4412 42.1239
|
| 60 |
+
S 59.1812 60.3084 42.0376
|
| 61 |
+
S 59.3239 60.0441 41.9410
|
| 62 |
+
S 59.4123 59.6765 41.8000
|
| 63 |
+
S 59.3792 59.3340 41.5416
|
| 64 |
+
S 59.2697 59.0013 41.3219
|
| 65 |
+
S 59.2184 58.7740 41.1384
|
| 66 |
+
S 59.1615 58.6378 41.0865
|
| 67 |
+
S 59.0455 58.6613 41.0700
|
| 68 |
+
S 59.0142 58.5668 41.0788
|
| 69 |
+
S 58.9209 58.4737 41.0508
|
| 70 |
+
S 58.7953 58.3543 40.8947
|
| 71 |
+
S 58.6927 58.2407 40.6000
|
| 72 |
+
S 58.5550 58.2033 40.2839
|
| 73 |
+
S 58.4100 58.0998 40.0763
|
| 74 |
+
S 58.3402 57.9603 39.9795
|
| 75 |
+
S 58.4116 57.8021 39.9652
|
3ckz_ligand_native_310/MCpath34.xyz
ADDED
|
@@ -0,0 +1,208 @@
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|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
| 1 |
+
206
|
| 2 |
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206
|
| 3 |
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| 4 |
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| 8 |
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| 13 |
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| 16 |
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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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| 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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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 72 |
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| 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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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 106 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 142 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 167 |
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| 168 |
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| 169 |
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|
| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 179 |
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| 182 |
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| 185 |
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| 187 |
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| 188 |
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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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|
| 203 |
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|
| 204 |
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|
| 205 |
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|
| 206 |
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|
| 207 |
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|
| 208 |
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S 62.1322 59.0620 39.1337
|
3ckz_ligand_native_310/MCpath35.xyz
ADDED
|
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|
| 1 |
+
117
|
| 2 |
+
117
|
| 3 |
+
S 57.2760 57.8440 42.6108
|
| 4 |
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S 57.2431 57.7397 42.6297
|
| 5 |
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S 57.2429 57.7069 42.7014
|
| 6 |
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S 57.2810 57.6629 42.8055
|
| 7 |
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S 57.4088 57.6677 42.8766
|
| 8 |
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S 57.5650 57.7802 42.8956
|
| 9 |
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S 57.6873 57.8586 42.9433
|
| 10 |
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S 57.6981 57.9189 42.9084
|
| 11 |
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S 57.6105 58.0073 42.7542
|
| 12 |
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S 57.4696 58.0901 42.5745
|
| 13 |
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S 57.2899 58.1915 42.5442
|
| 14 |
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S 57.1577 58.2231 42.5347
|
| 15 |
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S 57.1300 58.2786 42.5585
|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 57.3577 58.4028 42.6419
|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 57.3898 58.6064 42.5319
|
| 25 |
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S 57.5823 58.5278 42.6429
|
| 26 |
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S 57.7975 58.3908 42.7066
|
| 27 |
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S 57.9810 58.2846 42.7344
|
| 28 |
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S 58.2570 58.1954 42.7973
|
| 29 |
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S 58.5564 58.1052 42.8055
|
| 30 |
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S 58.9054 58.1092 42.6843
|
| 31 |
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S 59.1415 58.1692 42.6037
|
| 32 |
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S 59.2526 58.1648 42.6475
|
| 33 |
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S 59.3356 58.2560 42.6870
|
| 34 |
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S 59.4840 58.4210 42.7094
|
| 35 |
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|
| 36 |
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S 59.9149 58.3625 43.0167
|
| 37 |
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S 60.0617 58.3755 43.0101
|
| 38 |
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S 60.0675 58.3503 43.1370
|
| 39 |
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S 60.0586 58.4997 43.2294
|
| 40 |
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S 60.1048 58.5969 43.1904
|
| 41 |
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S 60.1381 58.5852 43.1855
|
| 42 |
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S 60.2254 58.5888 43.2725
|
| 43 |
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S 60.2766 58.7096 43.3872
|
| 44 |
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S 60.2567 58.7903 43.5501
|
| 45 |
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S 60.2652 58.8882 43.5191
|
| 46 |
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S 60.3129 58.9379 43.5671
|
| 47 |
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S 60.3156 58.9477 43.6619
|
| 48 |
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S 60.3343 59.0286 43.6924
|
| 49 |
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S 60.3018 59.1052 43.7697
|
| 50 |
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S 60.3639 59.1688 43.8390
|
| 51 |
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S 60.4287 59.3291 43.8439
|
| 52 |
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S 60.4938 59.4679 43.7530
|
| 53 |
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S 60.6162 59.5683 43.7751
|
| 54 |
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S 60.7254 59.6327 43.6190
|
| 55 |
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S 60.8218 59.6285 43.4381
|
| 56 |
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S 61.0321 59.5406 43.4024
|
| 57 |
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|
| 58 |
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S 61.5557 59.6881 43.2091
|
| 59 |
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S 61.6542 59.5978 43.1404
|
| 60 |
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S 61.7295 59.3836 43.0945
|
| 61 |
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S 61.8375 59.2123 42.9342
|
| 62 |
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S 61.8123 59.0269 42.7011
|
| 63 |
+
S 61.8607 58.8509 42.3780
|
| 64 |
+
S 61.8795 58.8084 42.2174
|
| 65 |
+
S 61.9345 58.7983 42.2134
|
| 66 |
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S 62.1019 58.7188 42.2360
|
| 67 |
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S 62.2465 58.5403 42.1282
|
| 68 |
+
S 62.1906 58.4483 41.8997
|
| 69 |
+
S 61.9824 58.2937 41.7175
|
| 70 |
+
S 61.8707 58.2239 41.6346
|
| 71 |
+
S 61.9298 58.1287 41.5440
|
| 72 |
+
S 62.0211 58.0294 41.4246
|
| 73 |
+
S 62.0061 58.0120 41.3392
|
| 74 |
+
S 62.0983 58.0022 41.3223
|
| 75 |
+
S 62.2924 57.9590 41.3307
|
| 76 |
+
S 62.3948 57.9990 41.3094
|
| 77 |
+
S 62.4311 58.1209 41.2563
|
| 78 |
+
S 62.3887 58.2459 41.2857
|
| 79 |
+
S 62.4105 58.3237 41.3529
|
| 80 |
+
S 62.2443 58.4622 41.3554
|
| 81 |
+
S 62.1962 58.5897 41.3974
|
| 82 |
+
S 62.1675 58.7209 41.4113
|
| 83 |
+
S 62.1134 59.0141 41.3357
|
| 84 |
+
S 62.1971 59.4501 41.3305
|
| 85 |
+
S 62.2247 59.9431 41.2572
|
| 86 |
+
S 62.1914 60.3024 41.1584
|
| 87 |
+
S 62.1923 60.4333 41.0763
|
| 88 |
+
S 62.1187 60.3747 40.9903
|
| 89 |
+
S 62.0300 60.2478 40.9641
|
| 90 |
+
S 62.0193 60.1360 40.8998
|
| 91 |
+
S 62.0643 60.0394 40.7321
|
| 92 |
+
S 62.1342 59.9711 40.6188
|
| 93 |
+
S 62.2457 59.9379 40.5241
|
| 94 |
+
S 62.4116 60.0208 40.5317
|
| 95 |
+
S 62.5824 60.0233 40.7088
|
| 96 |
+
S 62.6727 59.9630 40.7483
|
| 97 |
+
S 62.6319 60.0321 40.6045
|
| 98 |
+
S 62.5350 60.1870 40.4067
|
| 99 |
+
S 62.6373 60.2345 40.3442
|
| 100 |
+
S 62.7539 60.3422 40.3253
|
| 101 |
+
S 62.9936 60.4110 40.2745
|
| 102 |
+
S 63.3323 60.4198 40.2489
|
| 103 |
+
S 63.6133 60.5488 40.0812
|
| 104 |
+
S 63.7998 60.6619 39.8484
|
| 105 |
+
S 63.8505 60.6378 39.7532
|
| 106 |
+
S 63.9508 60.4580 39.7371
|
| 107 |
+
S 63.9914 60.3764 39.6029
|
| 108 |
+
S 64.0639 60.2695 39.5850
|
| 109 |
+
S 64.0914 60.1720 39.4756
|
| 110 |
+
S 64.0750 59.9892 39.2680
|
| 111 |
+
S 64.1329 59.8526 39.0219
|
| 112 |
+
S 64.1911 59.8678 38.8413
|
| 113 |
+
S 64.3153 59.8456 38.8176
|
| 114 |
+
S 64.4228 59.8735 38.8492
|
| 115 |
+
S 64.5026 59.9099 38.8530
|
| 116 |
+
S 64.6341 59.9892 38.7303
|
| 117 |
+
S 64.7030 60.0978 38.4975
|
| 118 |
+
S 64.7960 60.2498 38.2460
|
| 119 |
+
S 64.9264 60.3999 38.0760
|
3ckz_ligand_native_310/MCpath36.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
+
51
|
| 2 |
+
51
|
| 3 |
+
S 57.1104 58.0121 42.5910
|
| 4 |
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S 57.1151 57.9883 42.5414
|
| 5 |
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S 57.1920 57.9559 42.5095
|
| 6 |
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S 57.3580 57.9441 42.5196
|
| 7 |
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S 57.5047 57.9807 42.6202
|
| 8 |
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S 57.5628 58.0346 42.7462
|
| 9 |
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S 57.5288 58.0914 42.8407
|
| 10 |
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S 57.3949 58.0669 42.8529
|
| 11 |
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S 57.2911 57.9952 42.7939
|
| 12 |
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S 57.2763 57.9632 42.6467
|
| 13 |
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S 57.2999 57.9840 42.4970
|
| 14 |
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S 57.3035 58.0899 42.4382
|
| 15 |
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S 57.3554 58.1853 42.3961
|
| 16 |
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S 57.3701 58.1808 42.3687
|
| 17 |
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S 57.3708 58.1190 42.4424
|
| 18 |
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S 57.2468 58.0864 42.4968
|
| 19 |
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S 57.1818 58.2138 42.6178
|
| 20 |
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S 57.2103 58.4844 42.6801
|
| 21 |
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S 57.2683 58.6965 42.6631
|
| 22 |
+
S 57.3024 58.9337 42.5599
|
| 23 |
+
S 57.3666 59.1854 42.5571
|
| 24 |
+
S 57.5054 59.4544 42.5694
|
| 25 |
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S 57.6174 59.6977 42.6503
|
| 26 |
+
S 57.6897 59.7966 42.7593
|
| 27 |
+
S 57.8055 59.7507 42.8675
|
| 28 |
+
S 57.9862 59.7235 43.0008
|
| 29 |
+
S 58.1743 59.6762 43.0459
|
| 30 |
+
S 58.4135 59.6608 42.9139
|
| 31 |
+
S 58.7507 59.6428 42.6954
|
| 32 |
+
S 59.0482 59.6282 42.5010
|
| 33 |
+
S 59.2788 59.5456 42.4162
|
| 34 |
+
S 59.4981 59.3425 42.3127
|
| 35 |
+
S 59.6978 59.0810 42.1910
|
| 36 |
+
S 59.7909 58.8106 42.0870
|
| 37 |
+
S 59.6281 58.6325 42.0369
|
| 38 |
+
S 59.4090 58.4938 42.0118
|
| 39 |
+
S 59.3124 58.3469 41.9416
|
| 40 |
+
S 59.2958 58.2024 41.8922
|
| 41 |
+
S 59.2569 58.1320 41.7167
|
| 42 |
+
S 59.1772 58.1819 41.5047
|
| 43 |
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S 59.1506 58.3614 41.2573
|
| 44 |
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S 59.1863 58.4806 41.2309
|
| 45 |
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S 59.2847 58.3518 41.2889
|
| 46 |
+
S 59.4133 58.1368 41.2878
|
| 47 |
+
S 59.5835 57.8408 41.1888
|
| 48 |
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S 59.6280 57.5994 41.0493
|
| 49 |
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S 59.6607 57.3672 40.8875
|
| 50 |
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S 59.7271 57.1539 40.6896
|
| 51 |
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S 59.7408 56.9203 40.4986
|
| 52 |
+
S 59.6253 56.7134 40.2856
|
| 53 |
+
S 59.4819 56.4970 40.1390
|
3ckz_ligand_native_310/MCpath37.xyz
ADDED
|
@@ -0,0 +1,67 @@
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|
| 1 |
+
65
|
| 2 |
+
65
|
| 3 |
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S 57.1542 58.1374 42.9505
|
| 4 |
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S 57.1646 58.0765 42.9960
|
| 5 |
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S 57.1356 57.9934 43.0226
|
| 6 |
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S 57.1344 57.8816 43.0561
|
| 7 |
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S 57.1689 57.7629 43.0380
|
| 8 |
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S 57.2142 57.6626 42.9576
|
| 9 |
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S 57.3156 57.6861 42.8189
|
| 10 |
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S 57.3354 57.8247 42.7075
|
| 11 |
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S 57.2817 57.9031 42.6499
|
| 12 |
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S 57.2915 57.9009 42.7274
|
| 13 |
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S 57.4098 57.9327 42.8234
|
| 14 |
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S 57.5660 58.0682 42.9092
|
| 15 |
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S 57.6678 58.2369 42.9474
|
| 16 |
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S 57.6061 58.3828 42.9075
|
| 17 |
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S 57.5571 58.5160 42.8285
|
| 18 |
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S 57.4738 58.5830 42.6996
|
| 19 |
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S 57.3886 58.5217 42.5927
|
| 20 |
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S 57.3214 58.4945 42.5551
|
| 21 |
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S 57.3063 58.4380 42.4858
|
| 22 |
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S 57.2843 58.4561 42.3993
|
| 23 |
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S 57.2429 58.5216 42.3729
|
| 24 |
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S 57.1626 58.5542 42.3713
|
| 25 |
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S 57.1391 58.5513 42.3508
|
| 26 |
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S 57.1723 58.4415 42.3776
|
| 27 |
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S 57.2661 58.3314 42.4256
|
| 28 |
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S 57.4130 58.3190 42.5203
|
| 29 |
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S 57.5182 58.2950 42.5889
|
| 30 |
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S 57.5549 58.2195 42.6799
|
| 31 |
+
S 57.5529 58.1664 42.6803
|
| 32 |
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S 57.5087 58.1011 42.6375
|
| 33 |
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S 57.4943 58.2005 42.5729
|
| 34 |
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S 57.4883 58.3239 42.4848
|
| 35 |
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S 57.5038 58.4042 42.4156
|
| 36 |
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S 57.5040 58.4724 42.4544
|
| 37 |
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S 57.4837 58.5759 42.5427
|
| 38 |
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S 57.5055 58.7378 42.5296
|
| 39 |
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S 57.4159 58.8826 42.5463
|
| 40 |
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S 57.2533 59.3626 42.5906
|
| 41 |
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S 57.1400 59.9304 42.5643
|
| 42 |
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S 57.0601 60.0951 42.5751
|
| 43 |
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S 57.0562 60.1555 42.8035
|
| 44 |
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S 57.0990 60.0795 42.9892
|
| 45 |
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S 57.1234 59.9436 42.9902
|
| 46 |
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S 57.1880 59.8109 42.9291
|
| 47 |
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S 57.2287 59.7913 42.8857
|
| 48 |
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S 57.2735 59.9540 42.8255
|
| 49 |
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S 57.3235 59.9078 42.7175
|
| 50 |
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S 57.3970 59.9500 42.5190
|
| 51 |
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S 57.4992 60.0632 42.4154
|
| 52 |
+
S 57.5906 60.1903 42.3978
|
| 53 |
+
S 57.7233 60.1606 42.3352
|
| 54 |
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S 57.7645 60.1023 42.1803
|
| 55 |
+
S 57.7699 60.1168 42.0925
|
| 56 |
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S 57.7851 60.0705 41.9259
|
| 57 |
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S 57.8578 60.0479 41.7038
|
| 58 |
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S 57.9072 59.9396 41.5859
|
| 59 |
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S 57.9142 59.7431 41.4731
|
| 60 |
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S 58.0670 59.6022 41.3775
|
| 61 |
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S 58.2629 59.4719 41.0947
|
| 62 |
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S 58.4703 59.2970 40.7656
|
| 63 |
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S 58.5880 58.9534 40.5343
|
| 64 |
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S 58.6937 58.5662 40.2985
|
| 65 |
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S 58.7473 58.1729 40.0724
|
| 66 |
+
S 58.7621 57.8713 39.9222
|
| 67 |
+
S 58.6890 57.6678 39.8252
|
3ckz_ligand_native_310/MCpath38.xyz
ADDED
|
@@ -0,0 +1,152 @@
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|
| 1 |
+
150
|
| 2 |
+
150
|
| 3 |
+
S 57.0564 58.0588 43.1650
|
| 4 |
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S 57.0552 58.0335 43.1298
|
| 5 |
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S 57.0554 57.9674 43.0274
|
| 6 |
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S 57.0662 57.9877 42.9570
|
| 7 |
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S 57.1197 58.0201 42.9426
|
| 8 |
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S 57.2395 58.0217 42.8834
|
| 9 |
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S 57.3036 58.0695 42.8939
|
| 10 |
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S 57.4018 58.1379 42.8510
|
| 11 |
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S 57.4808 58.1891 42.7620
|
| 12 |
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S 57.5485 58.2636 42.6543
|
| 13 |
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S 57.5852 58.3865 42.5694
|
| 14 |
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S 57.5690 58.5226 42.4570
|
| 15 |
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S 57.5387 58.6289 42.4588
|
| 16 |
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S 57.5043 58.7310 42.5114
|
| 17 |
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S 57.4916 58.9140 42.4813
|
| 18 |
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S 57.4151 59.2243 42.4788
|
| 19 |
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S 57.3402 59.5403 42.5268
|
| 20 |
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S 57.2907 59.8119 42.6234
|
| 21 |
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S 57.2323 59.9534 42.8082
|
| 22 |
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S 57.2125 59.9761 43.0057
|
| 23 |
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S 57.2951 59.9160 43.1440
|
| 24 |
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S 57.3789 59.6818 43.2368
|
| 25 |
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S 57.4389 59.4055 43.3927
|
| 26 |
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S 57.4890 59.2088 43.6204
|
| 27 |
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S 57.5203 59.0816 43.8580
|
| 28 |
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S 57.4618 58.9929 43.8890
|
| 29 |
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S 57.4154 58.9145 43.8674
|
| 30 |
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S 57.2406 58.9643 43.9492
|
| 31 |
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S 57.0648 59.0787 44.0767
|
| 32 |
+
S 56.9548 59.1583 44.0301
|
| 33 |
+
S 56.8954 59.3241 44.0112
|
| 34 |
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S 56.9570 59.5257 44.0684
|
| 35 |
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S 57.0066 59.5573 44.1901
|
| 36 |
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S 56.9437 59.4416 44.3263
|
| 37 |
+
S 57.0023 59.4012 44.4822
|
| 38 |
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S 57.1018 59.4041 44.5346
|
| 39 |
+
S 57.2798 59.4760 44.4765
|
| 40 |
+
S 57.4368 59.5290 44.4012
|
| 41 |
+
S 57.4738 59.5561 44.3860
|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 50 |
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| 53 |
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| 75 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 150 |
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| 151 |
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|
| 152 |
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|
3ckz_ligand_native_310/MCpath39.xyz
ADDED
|
@@ -0,0 +1,136 @@
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| 1 |
+
134
|
| 2 |
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134
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| 3 |
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|
| 4 |
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| 33 |
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|
| 37 |
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| 39 |
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| 40 |
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| 43 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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|
| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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|
| 83 |
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|
| 85 |
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|
| 86 |
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| 87 |
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| 88 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
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|
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
+
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|
3ckz_ligand_native_310/MCpath4.xyz
ADDED
|
@@ -0,0 +1,158 @@
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| 1 |
+
156
|
| 2 |
+
156
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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S 57.5859 57.6835 42.8101
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| 13 |
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| 14 |
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| 15 |
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S 57.3613 57.7244 42.5456
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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S 56.9575 57.3620 42.2874
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| 22 |
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S 57.0519 57.3722 42.3088
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| 23 |
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S 57.2219 57.3418 42.3549
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| 24 |
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S 57.5358 57.3296 42.4041
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| 25 |
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S 57.7710 57.3547 42.5101
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| 26 |
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S 57.8530 57.4066 42.6390
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| 27 |
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| 28 |
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| 29 |
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S 58.3831 57.7951 43.3054
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| 30 |
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S 58.4449 57.9099 43.5506
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| 31 |
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S 58.4720 58.1982 43.5622
|
| 32 |
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S 58.4651 58.3816 43.5566
|
| 33 |
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S 58.4741 58.5996 43.5541
|
| 34 |
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S 58.5407 58.7066 43.6436
|
| 35 |
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S 58.6064 58.8462 43.6792
|
| 36 |
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S 58.5186 58.9991 43.6561
|
| 37 |
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| 38 |
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S 58.3674 59.2679 43.4754
|
| 39 |
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S 58.3268 59.2506 43.3417
|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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S 58.2190 59.1433 43.7327
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| 45 |
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S 58.1952 59.1707 43.7025
|
| 46 |
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| 47 |
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S 58.4558 58.9197 43.4518
|
| 48 |
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S 58.6726 58.9579 43.3825
|
| 49 |
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S 58.7666 59.0856 43.3363
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| 50 |
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S 58.8206 59.2444 43.3695
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| 51 |
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S 58.9895 59.2244 43.3281
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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S 60.1541 57.6781 41.4931
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| 66 |
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S 60.2790 57.5784 41.5312
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| 67 |
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S 60.3511 57.5086 41.4756
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| 68 |
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S 60.4268 57.4709 41.2742
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| 69 |
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S 60.5094 57.4198 41.1586
|
| 70 |
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S 60.5195 57.3663 41.1146
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| 71 |
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S 60.4696 57.3623 41.0519
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| 72 |
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S 60.3777 57.4230 41.0049
|
| 73 |
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S 60.2547 57.3894 40.9262
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| 74 |
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S 60.2578 57.3689 40.8153
|
| 75 |
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S 60.1875 57.3529 40.7065
|
| 76 |
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S 60.1348 57.2807 40.5045
|
| 77 |
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S 60.1278 57.1619 40.3192
|
| 78 |
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S 60.2239 57.0291 40.1679
|
| 79 |
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S 60.4131 56.8890 40.0186
|
| 80 |
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S 60.5643 56.7599 39.8456
|
| 81 |
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S 60.7071 56.5802 39.7794
|
| 82 |
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S 60.7903 56.3667 39.8508
|
| 83 |
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S 60.9304 56.2317 39.9319
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| 84 |
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|
| 85 |
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| 86 |
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S 61.1175 56.1757 39.6983
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| 87 |
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S 61.0959 56.2355 39.7706
|
| 88 |
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S 61.0544 56.3342 39.6966
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| 89 |
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S 61.0493 56.4320 39.5701
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| 90 |
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| 91 |
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S 61.1801 56.2912 39.6967
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| 92 |
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S 61.2956 56.1806 39.8220
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| 93 |
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S 61.5354 56.1583 39.8390
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| 94 |
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S 61.7819 56.1948 39.9136
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| 95 |
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S 61.9102 56.3029 39.9809
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| 96 |
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| 97 |
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| 98 |
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S 62.1802 56.5582 40.0556
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| 99 |
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S 62.3035 56.5230 39.9918
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| 100 |
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S 62.3803 56.4777 40.0411
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| 101 |
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S 62.5701 56.4649 40.0403
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| 102 |
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S 62.7300 56.5028 39.9734
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| 103 |
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S 62.8018 56.6660 40.0151
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| 104 |
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|
| 105 |
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S 62.7351 56.8400 40.0940
|
| 106 |
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S 62.6232 57.1652 40.1569
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| 107 |
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S 62.5635 57.5337 40.3258
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| 108 |
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S 62.5307 57.9031 40.4905
|
| 109 |
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S 62.3556 58.1168 40.6095
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| 110 |
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S 62.1791 58.2065 40.7588
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| 111 |
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S 62.1089 58.3564 40.8347
|
| 112 |
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S 61.9474 58.4548 40.8897
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| 113 |
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S 61.6565 58.4533 41.0298
|
| 114 |
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S 61.3658 58.4927 41.1615
|
| 115 |
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S 61.1799 58.4038 41.3099
|
| 116 |
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S 61.0786 58.3454 41.4609
|
| 117 |
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S 61.1089 58.3905 41.5939
|
| 118 |
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S 61.1267 58.4662 41.7092
|
| 119 |
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S 61.2740 58.5186 41.8709
|
| 120 |
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S 61.5512 58.5726 41.9486
|
| 121 |
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S 61.8259 58.6029 41.9983
|
| 122 |
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S 61.9657 58.6446 42.1354
|
| 123 |
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S 62.0110 58.6125 42.1237
|
| 124 |
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S 62.0933 58.5345 42.0277
|
| 125 |
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S 62.2971 58.3885 41.9690
|
| 126 |
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S 62.4077 58.2632 41.9548
|
| 127 |
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S 62.4768 58.2481 41.8976
|
| 128 |
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S 62.6124 58.3479 41.7744
|
| 129 |
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S 62.7130 58.4409 41.6036
|
| 130 |
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S 62.8018 58.5584 41.4179
|
| 131 |
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S 62.8729 58.6967 41.2512
|
| 132 |
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S 62.8816 58.7044 41.0696
|
| 133 |
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S 62.9580 58.6924 40.9005
|
| 134 |
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S 62.9853 58.7491 40.7054
|
| 135 |
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S 63.0014 58.7631 40.4689
|
| 136 |
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S 62.9729 58.7074 40.2514
|
| 137 |
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S 63.1042 58.5605 40.1088
|
| 138 |
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S 63.1924 58.4443 39.9276
|
| 139 |
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S 63.2719 58.4067 39.7681
|
| 140 |
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S 63.3177 58.3781 39.6636
|
| 141 |
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S 63.2991 58.4688 39.5615
|
| 142 |
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S 63.2427 58.7136 39.4290
|
| 143 |
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S 63.2566 59.0709 39.4066
|
| 144 |
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|
| 145 |
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S 63.2795 59.5680 39.3224
|
| 146 |
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|
| 147 |
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|
| 148 |
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S 63.7196 60.1224 39.1783
|
| 149 |
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S 63.8500 60.2174 39.0736
|
| 150 |
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S 63.9447 60.1662 38.9336
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| 151 |
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S 64.0420 60.0764 38.8455
|
| 152 |
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|
| 153 |
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|
| 154 |
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S 64.1695 60.0501 38.4226
|
| 155 |
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S 64.2675 60.1067 38.3354
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| 156 |
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| 157 |
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S 64.4479 60.2064 38.2084
|
| 158 |
+
S 64.6140 60.2516 38.1387
|
3ckz_ligand_native_310/MCpath40.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
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|
| 1 |
+
61
|
| 2 |
+
61
|
| 3 |
+
S 56.8191 57.9622 42.8303
|
| 4 |
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S 56.7670 57.8680 42.9038
|
| 5 |
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S 56.7136 57.8688 42.9810
|
| 6 |
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|
| 7 |
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S 56.7436 57.9420 42.8998
|
| 8 |
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S 56.7384 57.9537 42.7531
|
| 9 |
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S 56.8100 58.0000 42.6956
|
| 10 |
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S 56.8585 58.0615 42.7145
|
| 11 |
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S 56.8783 58.1537 42.7803
|
| 12 |
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S 56.9343 58.2447 42.7728
|
| 13 |
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S 57.0257 58.2559 42.7153
|
| 14 |
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S 57.1535 58.2609 42.7072
|
| 15 |
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S 57.3732 58.3121 42.8121
|
| 16 |
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S 57.5244 58.4064 42.8620
|
| 17 |
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S 57.6179 58.3997 42.8474
|
| 18 |
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S 57.6540 58.3520 42.7142
|
| 19 |
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S 57.5164 58.2808 42.5223
|
| 20 |
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S 57.4149 58.3281 42.3386
|
| 21 |
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S 57.4322 58.3600 42.2419
|
| 22 |
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S 57.5016 58.3530 42.2290
|
| 23 |
+
S 57.5455 58.4686 42.3452
|
| 24 |
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S 57.5881 58.6164 42.4984
|
| 25 |
+
S 57.6718 58.7437 42.6438
|
| 26 |
+
S 57.7418 58.7950 42.6678
|
| 27 |
+
S 57.8069 58.7840 42.6417
|
| 28 |
+
S 57.9294 58.7605 42.6279
|
| 29 |
+
S 58.1556 58.7984 42.7343
|
| 30 |
+
S 58.4763 58.7740 42.8524
|
| 31 |
+
S 58.7862 58.6458 42.7924
|
| 32 |
+
S 59.0166 58.6303 42.6690
|
| 33 |
+
S 59.1656 58.5859 42.6605
|
| 34 |
+
S 59.1435 58.6178 42.7380
|
| 35 |
+
S 59.1428 58.5506 42.7915
|
| 36 |
+
S 59.1780 58.4238 42.8864
|
| 37 |
+
S 59.1881 58.1624 42.9508
|
| 38 |
+
S 59.1400 57.9625 42.8693
|
| 39 |
+
S 59.1457 57.9582 42.7428
|
| 40 |
+
S 59.2721 57.9560 42.5462
|
| 41 |
+
S 59.4752 57.8924 42.4097
|
| 42 |
+
S 59.6602 57.8432 42.3171
|
| 43 |
+
S 59.8561 57.8905 42.1544
|
| 44 |
+
S 59.8308 57.9792 42.0519
|
| 45 |
+
S 59.6380 57.9074 41.8168
|
| 46 |
+
S 59.4487 57.9478 41.5001
|
| 47 |
+
S 59.3561 58.0028 41.2327
|
| 48 |
+
S 59.3349 58.0476 40.9993
|
| 49 |
+
S 59.3151 58.0941 40.7606
|
| 50 |
+
S 59.3081 58.0957 40.6628
|
| 51 |
+
S 59.3608 58.1391 40.7539
|
| 52 |
+
S 59.4674 58.0811 40.7220
|
| 53 |
+
S 59.5312 58.0098 40.6919
|
| 54 |
+
S 59.5002 57.9202 40.6835
|
| 55 |
+
S 59.4267 57.8681 40.6138
|
| 56 |
+
S 59.2824 57.8419 40.5620
|
| 57 |
+
S 59.1527 57.7116 40.4832
|
| 58 |
+
S 59.1010 57.5051 40.4815
|
| 59 |
+
S 59.0267 57.2930 40.5015
|
| 60 |
+
S 58.9591 57.1181 40.5522
|
| 61 |
+
S 58.8730 56.9920 40.4711
|
| 62 |
+
S 58.8020 56.9881 40.3395
|
| 63 |
+
S 58.5288 56.9322 40.1608
|
3ckz_ligand_native_310/MCpath41.xyz
ADDED
|
@@ -0,0 +1,49 @@
|
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|
| 1 |
+
47
|
| 2 |
+
47
|
| 3 |
+
S 57.0385 57.8679 43.1915
|
| 4 |
+
S 57.0438 57.9052 43.0769
|
| 5 |
+
S 57.1419 57.9160 42.9351
|
| 6 |
+
S 57.2178 57.9218 42.7576
|
| 7 |
+
S 57.2492 57.9163 42.6174
|
| 8 |
+
S 57.2291 57.8819 42.5800
|
| 9 |
+
S 57.1452 57.8509 42.6527
|
| 10 |
+
S 57.0525 57.8554 42.7393
|
| 11 |
+
S 57.0179 57.8202 42.8901
|
| 12 |
+
S 57.1202 57.7870 43.0087
|
| 13 |
+
S 57.3450 57.7616 43.0776
|
| 14 |
+
S 57.4484 57.6545 43.0639
|
| 15 |
+
S 57.5519 57.5540 42.9947
|
| 16 |
+
S 57.6538 57.4553 42.7878
|
| 17 |
+
S 57.6486 57.3355 42.5669
|
| 18 |
+
S 57.6910 57.2888 42.4581
|
| 19 |
+
S 57.8030 57.3136 42.3393
|
| 20 |
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S 57.9387 57.3533 42.2081
|
| 21 |
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S 58.1273 57.2994 42.2089
|
| 22 |
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S 58.2774 57.1444 42.3001
|
| 23 |
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S 58.3893 57.0154 42.3130
|
| 24 |
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S 58.4578 56.9691 42.2750
|
| 25 |
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S 58.5277 57.0667 42.1071
|
| 26 |
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S 58.5450 57.1732 41.8513
|
| 27 |
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S 58.4726 57.2828 41.7320
|
| 28 |
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S 58.3363 57.2510 41.7169
|
| 29 |
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S 58.2354 57.2100 41.6054
|
| 30 |
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S 58.2613 57.2493 41.3917
|
| 31 |
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S 58.4148 57.3002 41.2279
|
| 32 |
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S 58.6206 57.3620 41.1027
|
| 33 |
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S 58.6049 57.3388 41.0613
|
| 34 |
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S 58.4363 57.2026 41.1528
|
| 35 |
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S 58.3248 57.0544 41.1059
|
| 36 |
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S 58.2847 56.8913 41.0030
|
| 37 |
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S 58.3017 56.7233 40.8978
|
| 38 |
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S 58.3105 56.4245 40.7363
|
| 39 |
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S 58.2504 56.0743 40.6720
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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S 58.5808 55.9102 40.4476
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| 45 |
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| 46 |
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| 47 |
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S 58.7046 56.2087 40.4019
|
| 48 |
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S 58.6906 56.2147 40.3194
|
| 49 |
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S 58.7187 56.1750 40.0708
|
3ckz_ligand_native_310/MCpath42.xyz
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
+
127
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| 2 |
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127
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| 3 |
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| 4 |
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| 5 |
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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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| 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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| 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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| 73 |
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| 74 |
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| 75 |
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| 76 |
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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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| 87 |
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| 105 |
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| 106 |
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| 110 |
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| 128 |
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|
| 129 |
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|
3ckz_ligand_native_310/MCpath43.xyz
ADDED
|
@@ -0,0 +1,183 @@
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| 1 |
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181
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| 2 |
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| 3 |
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| 19 |
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| 20 |
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| 22 |
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| 24 |
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| 27 |
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| 28 |
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S 57.4047 58.2340 43.4415
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| 29 |
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S 57.3293 58.2129 43.3953
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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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| 43 |
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| 44 |
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S 57.5355 60.2197 43.2516
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| 45 |
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S 57.5157 60.4593 43.2775
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| 46 |
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3ckz_ligand_native_310/MCpath44.xyz
ADDED
|
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| 1 |
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247
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| 2 |
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247
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| 3 |
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| 4 |
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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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| 48 |
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| 49 |
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| 50 |
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| 55 |
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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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| 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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| 76 |
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| 77 |
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| 78 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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3ckz_ligand_native_310/MCpath45.xyz
ADDED
|
@@ -0,0 +1,130 @@
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|
| 1 |
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128
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| 2 |
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128
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| 69 |
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| 70 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 80 |
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| 100 |
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| 110 |
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| 111 |
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S 55.4529 58.9818 39.8500
|
| 112 |
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S 55.4174 58.9085 39.7171
|
| 113 |
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S 55.4100 58.7554 39.6365
|
| 114 |
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S 55.3871 58.5414 39.6403
|
| 115 |
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S 55.2827 58.3504 39.5664
|
| 116 |
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S 55.1107 58.2077 39.5766
|
| 117 |
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S 55.0959 58.0895 39.5273
|
| 118 |
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S 55.0964 57.8821 39.5338
|
| 119 |
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S 55.1123 57.6750 39.4660
|
| 120 |
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S 55.1955 57.4881 39.5053
|
| 121 |
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S 55.3446 57.3200 39.6172
|
| 122 |
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S 55.4740 57.2537 39.6934
|
| 123 |
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S 55.6446 57.2149 39.7351
|
| 124 |
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S 55.8220 57.2139 39.7016
|
| 125 |
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S 55.9677 57.2028 39.6047
|
| 126 |
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S 56.2143 57.0938 39.4825
|
| 127 |
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S 56.4791 56.9342 39.3571
|
| 128 |
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S 56.6729 56.8192 39.2235
|
| 129 |
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S 56.7907 56.6882 39.0668
|
| 130 |
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S 56.8779 56.5895 38.8020
|
3ckz_ligand_native_310/MCpath46.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
| 1 |
+
97
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| 2 |
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97
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 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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S 57.5654 58.3827 42.7047
|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 57.3194 58.1266 42.2962
|
| 28 |
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S 57.1476 58.1589 42.3241
|
| 29 |
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S 57.0101 58.1679 42.3827
|
| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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S 60.5786 59.5571 43.4014
|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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S 60.5104 59.7501 42.9076
|
| 71 |
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S 60.5774 59.7766 42.6068
|
| 72 |
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|
| 73 |
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S 60.8229 60.0244 42.0424
|
| 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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S 61.6189 60.3031 41.4855
|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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|
| 99 |
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|
3ckz_ligand_native_310/MCpath47.xyz
ADDED
|
@@ -0,0 +1,133 @@
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|
| 1 |
+
131
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| 2 |
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131
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| 3 |
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| 4 |
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| 7 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 71 |
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| 93 |
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| 94 |
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| 100 |
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| 101 |
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| 115 |
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S 62.1170 58.4257 40.1344
|
| 116 |
+
S 62.1123 58.4985 40.0237
|
| 117 |
+
S 62.0264 58.5499 39.7903
|
| 118 |
+
S 61.9453 58.6051 39.5541
|
| 119 |
+
S 61.9601 58.7311 39.4665
|
| 120 |
+
S 62.0762 58.7970 39.4988
|
| 121 |
+
S 62.1788 58.8710 39.5005
|
| 122 |
+
S 62.1953 58.8638 39.4701
|
| 123 |
+
S 62.1305 58.8089 39.5031
|
| 124 |
+
S 62.0552 58.7889 39.5017
|
| 125 |
+
S 62.1045 58.6890 39.3499
|
| 126 |
+
S 62.2736 58.5156 39.1846
|
| 127 |
+
S 62.4490 58.4548 39.1130
|
| 128 |
+
S 62.5988 58.4035 38.9995
|
| 129 |
+
S 62.7368 58.3496 38.8431
|
| 130 |
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S 62.8882 58.3880 38.6521
|
| 131 |
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S 63.1397 58.4788 38.4399
|
| 132 |
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S 63.4931 58.5944 38.2511
|
| 133 |
+
S 63.8472 58.6940 38.0923
|
3ckz_ligand_native_310/MCpath48.xyz
ADDED
|
@@ -0,0 +1,50 @@
|
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|
| 1 |
+
48
|
| 2 |
+
48
|
| 3 |
+
S 57.1485 57.9079 42.7129
|
| 4 |
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S 57.0943 57.9898 42.8148
|
| 5 |
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S 57.0773 57.9752 42.8458
|
| 6 |
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S 57.1304 57.9570 42.8174
|
| 7 |
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S 57.2138 57.9761 42.8578
|
| 8 |
+
S 57.2290 57.9907 42.9101
|
| 9 |
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S 57.2564 58.0513 42.9019
|
| 10 |
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S 57.3247 58.1307 42.8382
|
| 11 |
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S 57.3954 58.1104 42.7798
|
| 12 |
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S 57.4702 58.1269 42.7893
|
| 13 |
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S 57.4743 58.2297 42.8596
|
| 14 |
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S 57.3782 58.3202 42.8059
|
| 15 |
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S 57.3483 58.4424 42.7415
|
| 16 |
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S 57.3051 58.6707 42.6226
|
| 17 |
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S 57.2972 58.7905 42.4818
|
| 18 |
+
S 57.3844 58.7815 42.3193
|
| 19 |
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S 57.4863 58.7489 42.2950
|
| 20 |
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S 57.6142 58.6565 42.4018
|
| 21 |
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S 57.7255 58.5813 42.5713
|
| 22 |
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S 57.6993 58.5025 42.7066
|
| 23 |
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S 57.6910 58.4167 42.7076
|
| 24 |
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S 57.6379 58.4435 42.7018
|
| 25 |
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S 57.6104 58.6163 42.5723
|
| 26 |
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S 57.6279 58.6944 42.4127
|
| 27 |
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S 57.5767 58.7198 42.4077
|
| 28 |
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S 57.4844 58.7519 42.3805
|
| 29 |
+
S 57.3949 58.7217 42.3169
|
| 30 |
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S 57.3182 58.6535 42.2667
|
| 31 |
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S 57.3137 58.4940 42.3649
|
| 32 |
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S 57.3244 58.3654 42.5257
|
| 33 |
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S 57.2972 58.3234 42.6611
|
| 34 |
+
S 57.2688 58.3300 42.7469
|
| 35 |
+
S 57.1469 58.2671 42.7803
|
| 36 |
+
S 57.1295 58.2637 42.8132
|
| 37 |
+
S 57.1965 58.3612 42.7702
|
| 38 |
+
S 57.2863 58.4609 42.6240
|
| 39 |
+
S 57.3529 58.5251 42.3880
|
| 40 |
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S 57.4118 58.5855 42.1538
|
| 41 |
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S 57.4648 58.5599 41.9838
|
| 42 |
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S 57.5524 58.4417 41.6254
|
| 43 |
+
S 57.6604 58.2831 41.1991
|
| 44 |
+
S 57.7468 58.1069 40.8292
|
| 45 |
+
S 57.8867 58.0406 40.6655
|
| 46 |
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S 58.0539 58.0731 40.4665
|
| 47 |
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S 58.2727 58.0681 40.3151
|
| 48 |
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S 58.3991 58.0162 40.2895
|
| 49 |
+
S 58.4643 57.9109 40.2308
|
| 50 |
+
S 58.5212 57.8223 40.1373
|
3ckz_ligand_native_310/MCpath49.xyz
ADDED
|
@@ -0,0 +1,224 @@
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|
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|
| 1 |
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222
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| 2 |
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222
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| 3 |
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| 18 |
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| 19 |
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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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| 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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| 62 |
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| 75 |
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| 76 |
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| 95 |
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| 224 |
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3ckz_ligand_native_310/MCpath5.xyz
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
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150
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150
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| 48 |
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| 151 |
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| 152 |
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3ckz_ligand_native_310/MCpath50.xyz
ADDED
|
@@ -0,0 +1,58 @@
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| 1 |
+
56
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| 2 |
+
56
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| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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S 57.4147 58.2601 42.7126
|
| 15 |
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S 57.3771 58.2661 42.7283
|
| 16 |
+
S 57.3576 58.3162 42.7375
|
| 17 |
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S 57.3551 58.4008 42.7358
|
| 18 |
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S 57.3502 58.4835 42.7206
|
| 19 |
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S 57.3462 58.4460 42.6307
|
| 20 |
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S 57.3617 58.4583 42.5452
|
| 21 |
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S 57.4216 58.5447 42.4396
|
| 22 |
+
S 57.5427 58.6936 42.3265
|
| 23 |
+
S 57.6385 58.8755 42.1276
|
| 24 |
+
S 57.5811 59.1574 41.9391
|
| 25 |
+
S 57.5786 59.3220 41.7695
|
| 26 |
+
S 57.6030 59.5016 41.7405
|
| 27 |
+
S 57.5654 59.5264 41.8194
|
| 28 |
+
S 57.4817 59.4704 41.8832
|
| 29 |
+
S 57.4200 59.4919 41.8665
|
| 30 |
+
S 57.3648 59.4416 41.7643
|
| 31 |
+
S 57.3222 59.3704 41.7156
|
| 32 |
+
S 57.3044 59.2069 41.7010
|
| 33 |
+
S 57.3185 59.1597 41.6727
|
| 34 |
+
S 57.2299 59.1154 41.6735
|
| 35 |
+
S 57.2943 59.1690 41.6170
|
| 36 |
+
S 57.4598 59.2789 41.5384
|
| 37 |
+
S 57.6398 59.3160 41.4881
|
| 38 |
+
S 57.9453 59.4590 41.4542
|
| 39 |
+
S 58.2965 59.5695 41.4343
|
| 40 |
+
S 58.5121 59.5807 41.3339
|
| 41 |
+
S 58.6968 59.5277 41.2143
|
| 42 |
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S 58.9049 59.3423 41.1926
|
| 43 |
+
S 58.9603 59.1194 41.2272
|
| 44 |
+
S 59.1250 58.9917 41.3540
|
| 45 |
+
S 59.3475 58.8085 41.4272
|
| 46 |
+
S 59.4723 58.5640 41.4413
|
| 47 |
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S 59.4987 58.3342 41.3887
|
| 48 |
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S 59.4557 58.1248 41.3060
|
| 49 |
+
S 59.3748 57.9116 41.2863
|
| 50 |
+
S 59.3002 57.7682 41.2456
|
| 51 |
+
S 59.2182 57.6262 41.1263
|
| 52 |
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S 59.1064 57.5846 40.9506
|
| 53 |
+
S 58.9528 57.5444 40.7437
|
| 54 |
+
S 58.8298 57.4454 40.5620
|
| 55 |
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S 58.7243 57.3824 40.4550
|
| 56 |
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S 58.6477 57.3278 40.4222
|
| 57 |
+
S 58.5059 57.3277 40.3376
|
| 58 |
+
S 58.3599 57.3974 40.1652
|
3ckz_ligand_native_310/MCpath6.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
+
100
|
| 2 |
+
100
|
| 3 |
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S 57.0219 57.8646 42.7609
|
| 4 |
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S 57.0363 57.8842 42.8012
|
| 5 |
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S 57.0613 57.9157 42.8282
|
| 6 |
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S 57.0783 58.0079 42.7861
|
| 7 |
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S 57.1510 58.0329 42.6845
|
| 8 |
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S 57.2153 58.0866 42.5916
|
| 9 |
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S 57.2507 58.0902 42.5459
|
| 10 |
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S 57.1823 57.9993 42.5173
|
| 11 |
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S 57.0769 57.9888 42.5198
|
| 12 |
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S 57.0277 57.9821 42.5955
|
| 13 |
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S 57.0578 58.0129 42.6733
|
| 14 |
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S 57.1138 58.1574 42.6645
|
| 15 |
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S 57.2700 58.2595 42.5730
|
| 16 |
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S 57.3994 58.3975 42.5108
|
| 17 |
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S 57.5400 58.4664 42.4817
|
| 18 |
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S 57.7099 58.5504 42.4604
|
| 19 |
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S 57.9226 58.7281 42.5442
|
| 20 |
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S 58.1799 58.8526 42.5963
|
| 21 |
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S 58.3514 58.9487 42.5641
|
| 22 |
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S 58.4611 59.0169 42.4993
|
| 23 |
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S 58.6153 58.9971 42.4185
|
| 24 |
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S 58.7318 58.9810 42.4152
|
| 25 |
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S 58.7190 58.9117 42.4172
|
| 26 |
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S 58.5716 58.8348 42.4132
|
| 27 |
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S 58.4735 58.8355 42.3863
|
| 28 |
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S 58.5148 58.8637 42.3443
|
| 29 |
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S 58.6376 58.9817 42.4432
|
| 30 |
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S 58.7019 59.1281 42.4822
|
| 31 |
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S 58.7214 59.2388 42.5217
|
| 32 |
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S 58.6892 59.2987 42.5357
|
| 33 |
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S 58.6725 59.2676 42.5609
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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S 58.3285 59.7302 42.5674
|
| 42 |
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S 58.2224 59.9511 42.5650
|
| 43 |
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S 58.1156 60.1092 42.7253
|
| 44 |
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S 58.0762 60.2197 42.8783
|
| 45 |
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S 57.9989 60.3450 42.8869
|
| 46 |
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S 57.8032 60.3417 42.9510
|
| 47 |
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S 57.5088 60.3448 42.9196
|
| 48 |
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S 57.2152 60.1771 42.9261
|
| 49 |
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S 56.9071 60.0556 43.0320
|
| 50 |
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S 56.5428 60.0024 43.0293
|
| 51 |
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S 56.1992 59.9367 43.0512
|
| 52 |
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S 55.9532 59.8959 43.0118
|
| 53 |
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|
| 54 |
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S 55.9416 59.7843 42.8881
|
| 55 |
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S 55.9020 59.5878 42.7858
|
| 56 |
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S 55.8251 59.3000 42.7384
|
| 57 |
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S 55.8561 59.0461 42.7130
|
| 58 |
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S 55.8861 58.9640 42.5566
|
| 59 |
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S 55.7980 58.9361 42.4515
|
| 60 |
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S 55.7339 58.8963 42.4335
|
| 61 |
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S 55.7281 58.9888 42.4397
|
| 62 |
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S 55.6095 59.1005 42.3876
|
| 63 |
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S 55.6112 59.1374 42.4450
|
| 64 |
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S 55.6200 59.2088 42.4414
|
| 65 |
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S 55.5559 59.3163 42.4595
|
| 66 |
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S 55.5436 59.2607 42.5223
|
| 67 |
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S 55.5533 59.1334 42.5966
|
| 68 |
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S 55.5486 59.0838 42.6225
|
| 69 |
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S 55.5601 59.1205 42.6171
|
| 70 |
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S 55.5363 59.1813 42.7293
|
| 71 |
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S 55.4866 59.2745 42.7976
|
| 72 |
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S 55.4177 59.4415 42.9010
|
| 73 |
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S 55.4495 59.7214 42.9274
|
| 74 |
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S 55.5048 59.9779 42.8430
|
| 75 |
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S 55.6336 60.2256 42.7344
|
| 76 |
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S 55.6597 60.3453 42.7440
|
| 77 |
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S 55.6813 60.4523 42.7100
|
| 78 |
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S 55.7890 60.4782 42.7284
|
| 79 |
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S 55.9421 60.5842 42.7609
|
| 80 |
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S 56.2260 60.7229 42.7213
|
| 81 |
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S 56.3871 60.7823 42.6512
|
| 82 |
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S 56.3984 60.7369 42.6300
|
| 83 |
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S 56.4293 60.6299 42.5555
|
| 84 |
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S 56.5012 60.5330 42.5645
|
| 85 |
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S 56.5266 60.4752 42.5235
|
| 86 |
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S 56.6110 60.5152 42.3661
|
| 87 |
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S 56.8176 60.5863 42.2435
|
| 88 |
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S 56.9980 60.5466 42.1224
|
| 89 |
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S 57.1545 60.5176 41.9254
|
| 90 |
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S 57.2313 60.3353 41.7184
|
| 91 |
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S 57.3940 60.1758 41.3703
|
| 92 |
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S 57.6949 60.0577 41.1943
|
| 93 |
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S 57.9769 59.9453 41.0696
|
| 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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S 58.5368 58.7944 39.8917
|
| 100 |
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|
| 101 |
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S 58.6264 58.0753 39.3581
|
| 102 |
+
S 58.5302 57.8784 39.0961
|
3ckz_ligand_native_310/MCpath7.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
77
|
| 2 |
+
77
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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S 57.3574 58.2846 42.7934
|
| 19 |
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S 57.2898 58.4545 42.7800
|
| 20 |
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S 57.2910 58.5937 42.6991
|
| 21 |
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S 57.3042 58.7133 42.5351
|
| 22 |
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S 57.3619 58.8716 42.4213
|
| 23 |
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S 57.4343 59.0404 42.4303
|
| 24 |
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S 57.5293 59.2215 42.6412
|
| 25 |
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S 57.5398 59.3258 42.8557
|
| 26 |
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S 57.4740 59.2966 42.8313
|
| 27 |
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S 57.3411 59.2526 42.8267
|
| 28 |
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S 57.2161 59.2511 42.9009
|
| 29 |
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S 57.1599 59.3520 42.9160
|
| 30 |
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S 57.2385 59.4282 42.8640
|
| 31 |
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S 57.4391 59.4560 42.8156
|
| 32 |
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S 57.5860 59.5642 42.8006
|
| 33 |
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S 57.6283 59.6740 42.7704
|
| 34 |
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S 57.6617 59.7514 42.6399
|
| 35 |
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S 57.5333 59.7850 42.6176
|
| 36 |
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|
| 37 |
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S 57.3063 59.7689 42.5495
|
| 38 |
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S 57.1700 59.7895 42.4945
|
| 39 |
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S 57.1786 59.7560 42.4974
|
| 40 |
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S 57.2356 59.7167 42.5027
|
| 41 |
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S 57.3213 59.6854 42.4674
|
| 42 |
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S 57.3408 59.7462 42.3347
|
| 43 |
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S 57.4767 59.8661 42.3479
|
| 44 |
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S 57.6410 60.0625 42.3542
|
| 45 |
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|
| 46 |
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S 57.6853 60.5001 42.2769
|
| 47 |
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S 57.7161 60.4892 42.2620
|
| 48 |
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S 57.7897 60.5002 42.3660
|
| 49 |
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S 57.7719 60.5039 42.4109
|
| 50 |
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S 57.6824 60.6264 42.3991
|
| 51 |
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S 57.7867 60.6880 42.4881
|
| 52 |
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S 58.0424 60.7416 42.5045
|
| 53 |
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S 58.4261 60.6576 42.4024
|
| 54 |
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S 58.8598 60.5637 42.2857
|
| 55 |
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|
| 56 |
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S 59.2742 60.4549 42.0087
|
| 57 |
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|
| 58 |
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S 59.3332 60.1465 41.6535
|
| 59 |
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S 59.3074 59.9175 41.5055
|
| 60 |
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S 59.2126 59.7250 41.3290
|
| 61 |
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S 59.2309 59.4668 41.1404
|
| 62 |
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S 59.2890 59.1903 40.9939
|
| 63 |
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S 59.3286 58.9542 40.8251
|
| 64 |
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S 59.2358 58.8398 40.6338
|
| 65 |
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S 59.2085 58.8245 40.5137
|
| 66 |
+
S 59.2579 58.8020 40.4277
|
| 67 |
+
S 59.3337 58.7516 40.3715
|
| 68 |
+
S 59.2527 58.6539 40.2854
|
| 69 |
+
S 59.1489 58.6307 40.1005
|
| 70 |
+
S 59.0406 58.6166 39.9445
|
| 71 |
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S 59.0003 58.5319 39.8536
|
| 72 |
+
S 58.9362 58.4578 39.8191
|
| 73 |
+
S 58.9264 58.4990 39.7815
|
| 74 |
+
S 58.9487 58.4950 39.7364
|
| 75 |
+
S 58.9474 58.3872 39.6413
|
| 76 |
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S 59.0647 58.1979 39.5139
|
| 77 |
+
S 59.2319 58.0813 39.4031
|
| 78 |
+
S 59.3449 58.0683 39.2729
|
| 79 |
+
S 59.4403 58.1314 39.0623
|
3ckz_ligand_native_310/MCpath8.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 57.1358 57.8951 42.7036
|
| 4 |
+
S 57.1207 57.9229 42.7232
|
| 5 |
+
S 57.1275 58.0466 42.7507
|
| 6 |
+
S 57.1237 58.1205 42.7401
|
| 7 |
+
S 57.1278 58.1980 42.7184
|
| 8 |
+
S 57.1225 58.2902 42.7319
|
| 9 |
+
S 57.1084 58.3646 42.7648
|
| 10 |
+
S 57.1422 58.3994 42.7435
|
| 11 |
+
S 57.2102 58.3451 42.7903
|
| 12 |
+
S 57.2244 58.2347 42.8012
|
| 13 |
+
S 57.1854 58.1024 42.8279
|
| 14 |
+
S 57.1807 58.0269 42.8698
|
| 15 |
+
S 57.3347 58.0303 42.8317
|
| 16 |
+
S 57.4581 58.0022 42.8681
|
| 17 |
+
S 57.3655 57.9901 42.9019
|
| 18 |
+
S 57.3203 58.0073 42.8948
|
| 19 |
+
S 57.3337 58.0793 42.7810
|
| 20 |
+
S 57.4536 58.2030 42.6598
|
| 21 |
+
S 57.5431 58.3034 42.4847
|
| 22 |
+
S 57.5559 58.3939 42.3683
|
| 23 |
+
S 57.5225 58.5069 42.3683
|
| 24 |
+
S 57.6166 58.5903 42.3400
|
| 25 |
+
S 57.7110 58.6548 42.3842
|
| 26 |
+
S 57.8166 58.7196 42.4573
|
| 27 |
+
S 58.0306 58.8297 42.5640
|
| 28 |
+
S 58.1923 58.8810 42.5832
|
| 29 |
+
S 58.3210 58.9103 42.6118
|
| 30 |
+
S 58.4993 59.0413 42.6110
|
| 31 |
+
S 58.6890 59.1211 42.5766
|
| 32 |
+
S 58.8565 59.2105 42.5177
|
| 33 |
+
S 58.8867 59.1565 42.5548
|
| 34 |
+
S 58.8462 59.0235 42.7272
|
| 35 |
+
S 58.8748 58.9943 42.8262
|
| 36 |
+
S 58.9718 58.8938 42.8059
|
| 37 |
+
S 59.0955 58.8625 42.8819
|
| 38 |
+
S 59.1194 58.9163 42.9716
|
| 39 |
+
S 59.1011 59.0244 43.0186
|
| 40 |
+
S 59.1336 59.0140 43.1351
|
| 41 |
+
S 59.1033 58.9487 43.2473
|
| 42 |
+
S 59.0534 58.9289 43.3523
|
| 43 |
+
S 58.9874 58.8651 43.5313
|
| 44 |
+
S 58.9244 58.7723 43.6973
|
| 45 |
+
S 58.9694 58.6412 43.7615
|
| 46 |
+
S 59.0577 58.4960 43.8623
|
| 47 |
+
S 59.1382 58.5077 43.8627
|
| 48 |
+
S 59.3340 58.4759 43.7512
|
| 49 |
+
S 59.5575 58.4330 43.6956
|
| 50 |
+
S 59.7415 58.4211 43.7313
|
| 51 |
+
S 59.8614 58.2870 43.7397
|
| 52 |
+
S 59.8648 58.1528 43.6073
|
| 53 |
+
S 59.9607 58.0907 43.4234
|
| 54 |
+
S 60.0337 58.1515 43.2758
|
| 55 |
+
S 60.1225 58.1773 43.2218
|
| 56 |
+
S 60.2447 58.1884 43.2780
|
| 57 |
+
S 60.3795 58.2500 43.3173
|
| 58 |
+
S 60.5861 58.3119 43.3697
|
| 59 |
+
S 60.8672 58.3779 43.3991
|
| 60 |
+
S 60.9920 58.3432 43.4564
|
| 61 |
+
S 60.9759 58.4999 43.4931
|
| 62 |
+
S 60.9503 58.7820 43.4545
|
| 63 |
+
S 60.8265 58.9885 43.4175
|
| 64 |
+
S 60.7301 59.2251 43.4429
|
| 65 |
+
S 60.6846 59.5040 43.5705
|
| 66 |
+
S 60.7005 59.7886 43.6389
|
| 67 |
+
S 60.7944 60.0287 43.6858
|
| 68 |
+
S 60.9021 60.0062 43.6867
|
| 69 |
+
S 60.9313 59.9381 43.6502
|
| 70 |
+
S 60.9106 59.7808 43.5996
|
| 71 |
+
S 60.8963 59.5769 43.6341
|
| 72 |
+
S 60.9854 59.5127 43.7416
|
| 73 |
+
S 61.1530 59.5693 43.7151
|
| 74 |
+
S 61.4124 59.5807 43.5382
|
| 75 |
+
S 61.5906 59.6152 43.3363
|
| 76 |
+
S 61.6050 59.6467 43.2205
|
| 77 |
+
S 61.6721 59.5551 43.1318
|
| 78 |
+
S 61.7742 59.4114 43.0480
|
| 79 |
+
S 61.8668 59.3025 42.8375
|
| 80 |
+
S 61.9846 59.2432 42.7170
|
| 81 |
+
S 62.0795 59.3055 42.6291
|
| 82 |
+
S 62.0839 59.3546 42.6452
|
| 83 |
+
S 62.0173 59.3456 42.5879
|
| 84 |
+
S 61.9922 59.4172 42.5453
|
| 85 |
+
S 61.9536 59.5090 42.5266
|
| 86 |
+
S 61.9046 59.5695 42.4528
|
| 87 |
+
S 61.8047 59.4359 42.2305
|
| 88 |
+
S 61.6780 59.2891 41.9819
|
| 89 |
+
S 61.4644 59.3415 41.8799
|
| 90 |
+
S 61.3131 59.4559 41.6967
|
| 91 |
+
S 61.3260 59.6090 41.4863
|
| 92 |
+
S 61.4035 59.6223 41.1933
|
| 93 |
+
S 61.3855 59.5287 40.9028
|
| 94 |
+
S 61.3577 59.3249 40.7396
|
| 95 |
+
S 61.2983 59.1592 40.6075
|
| 96 |
+
S 61.2745 59.1281 40.4513
|
| 97 |
+
S 61.2775 59.1390 40.2919
|
| 98 |
+
S 61.4741 59.1022 40.1635
|
| 99 |
+
S 61.7586 59.0946 40.1426
|
| 100 |
+
S 61.9840 59.1167 40.1213
|
| 101 |
+
S 62.1291 59.1744 40.1088
|
| 102 |
+
S 62.1460 59.2777 40.1162
|
| 103 |
+
S 62.1734 59.3439 40.0485
|
| 104 |
+
S 62.2602 59.3718 39.9571
|
| 105 |
+
S 62.4058 59.4134 39.8186
|
| 106 |
+
S 62.5370 59.4351 39.5991
|
| 107 |
+
S 62.6497 59.4123 39.4166
|
| 108 |
+
S 62.9106 59.4629 39.2595
|
| 109 |
+
S 63.1888 59.4555 39.1939
|
| 110 |
+
S 63.4688 59.5110 39.1376
|