Upload folder using huggingface_hub
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- .gitattributes +50 -0
- 4cbt_ligand_native_401/MCpath1.xyz +68 -0
- 4cbt_ligand_native_401/MCpath10.xyz +100 -0
- 4cbt_ligand_native_401/MCpath11.xyz +313 -0
- 4cbt_ligand_native_401/MCpath12.xyz +142 -0
- 4cbt_ligand_native_401/MCpath13.xyz +89 -0
- 4cbt_ligand_native_401/MCpath14.xyz +108 -0
- 4cbt_ligand_native_401/MCpath15.xyz +59 -0
- 4cbt_ligand_native_401/MCpath16.xyz +175 -0
- 4cbt_ligand_native_401/MCpath17.xyz +278 -0
- 4cbt_ligand_native_401/MCpath18.xyz +161 -0
- 4cbt_ligand_native_401/MCpath19.xyz +126 -0
- 4cbt_ligand_native_401/MCpath2.xyz +119 -0
- 4cbt_ligand_native_401/MCpath20.xyz +134 -0
- 4cbt_ligand_native_401/MCpath21.xyz +83 -0
- 4cbt_ligand_native_401/MCpath22.xyz +275 -0
- 4cbt_ligand_native_401/MCpath23.xyz +47 -0
- 4cbt_ligand_native_401/MCpath24.xyz +54 -0
- 4cbt_ligand_native_401/MCpath25.xyz +117 -0
- 4cbt_ligand_native_401/MCpath26.xyz +100 -0
- 4cbt_ligand_native_401/MCpath27.xyz +80 -0
- 4cbt_ligand_native_401/MCpath28.xyz +84 -0
- 4cbt_ligand_native_401/MCpath29.xyz +144 -0
- 4cbt_ligand_native_401/MCpath3.xyz +116 -0
- 4cbt_ligand_native_401/MCpath30.xyz +74 -0
- 4cbt_ligand_native_401/MCpath31.xyz +111 -0
- 4cbt_ligand_native_401/MCpath32.xyz +83 -0
- 4cbt_ligand_native_401/MCpath33.xyz +81 -0
- 4cbt_ligand_native_401/MCpath34.xyz +112 -0
- 4cbt_ligand_native_401/MCpath35.xyz +110 -0
- 4cbt_ligand_native_401/MCpath36.xyz +90 -0
- 4cbt_ligand_native_401/MCpath37.xyz +62 -0
- 4cbt_ligand_native_401/MCpath38.xyz +138 -0
- 4cbt_ligand_native_401/MCpath39.xyz +91 -0
- 4cbt_ligand_native_401/MCpath4.xyz +206 -0
- 4cbt_ligand_native_401/MCpath40.xyz +76 -0
- 4cbt_ligand_native_401/MCpath41.xyz +226 -0
- 4cbt_ligand_native_401/MCpath42.xyz +209 -0
- 4cbt_ligand_native_401/MCpath43.xyz +204 -0
- 4cbt_ligand_native_401/MCpath44.xyz +138 -0
- 4cbt_ligand_native_401/MCpath45.xyz +58 -0
- 4cbt_ligand_native_401/MCpath46.xyz +64 -0
- 4cbt_ligand_native_401/MCpath47.xyz +131 -0
- 4cbt_ligand_native_401/MCpath48.xyz +182 -0
- 4cbt_ligand_native_401/MCpath49.xyz +59 -0
- 4cbt_ligand_native_401/MCpath5.xyz +98 -0
- 4cbt_ligand_native_401/MCpath50.xyz +425 -0
- 4cbt_ligand_native_401/MCpath6.xyz +73 -0
- 4cbt_ligand_native_401/MCpath7.xyz +269 -0
- 4cbt_ligand_native_401/MCpath8.xyz +51 -0
.gitattributes
CHANGED
|
@@ -5527,3 +5527,53 @@
|
|
| 5527 |
4cbt_ligand_14_402_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5528 |
4cbt_ligand_14_402_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5529 |
4cbt_ligand_14_402_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 5527 |
4cbt_ligand_14_402_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5528 |
4cbt_ligand_14_402_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5529 |
4cbt_ligand_14_402_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5530 |
+
4cbt_ligand_native_401/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5531 |
+
4cbt_ligand_native_401/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5532 |
+
4cbt_ligand_native_401/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5533 |
+
4cbt_ligand_native_401/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5534 |
+
4cbt_ligand_native_401/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5535 |
+
4cbt_ligand_native_401/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5536 |
+
4cbt_ligand_native_401/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5537 |
+
4cbt_ligand_native_401/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5538 |
+
4cbt_ligand_native_401/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5539 |
+
4cbt_ligand_native_401/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5540 |
+
4cbt_ligand_native_401/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5541 |
+
4cbt_ligand_native_401/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5542 |
+
4cbt_ligand_native_401/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5543 |
+
4cbt_ligand_native_401/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5544 |
+
4cbt_ligand_native_401/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5545 |
+
4cbt_ligand_native_401/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5546 |
+
4cbt_ligand_native_401/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5547 |
+
4cbt_ligand_native_401/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5548 |
+
4cbt_ligand_native_401/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5549 |
+
4cbt_ligand_native_401/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5550 |
+
4cbt_ligand_native_401/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5551 |
+
4cbt_ligand_native_401/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5552 |
+
4cbt_ligand_native_401/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5553 |
+
4cbt_ligand_native_401/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5554 |
+
4cbt_ligand_native_401/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5555 |
+
4cbt_ligand_native_401/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5556 |
+
4cbt_ligand_native_401/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5557 |
+
4cbt_ligand_native_401/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5558 |
+
4cbt_ligand_native_401/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5559 |
+
4cbt_ligand_native_401/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5560 |
+
4cbt_ligand_native_401/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5561 |
+
4cbt_ligand_native_401/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5562 |
+
4cbt_ligand_native_401/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5563 |
+
4cbt_ligand_native_401/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5564 |
+
4cbt_ligand_native_401/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5565 |
+
4cbt_ligand_native_401/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5566 |
+
4cbt_ligand_native_401/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5567 |
+
4cbt_ligand_native_401/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5568 |
+
4cbt_ligand_native_401/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5569 |
+
4cbt_ligand_native_401/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5570 |
+
4cbt_ligand_native_401/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5571 |
+
4cbt_ligand_native_401/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5572 |
+
4cbt_ligand_native_401/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5573 |
+
4cbt_ligand_native_401/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5574 |
+
4cbt_ligand_native_401/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5575 |
+
4cbt_ligand_native_401/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5576 |
+
4cbt_ligand_native_401/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5577 |
+
4cbt_ligand_native_401/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5578 |
+
4cbt_ligand_native_401/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
|
| 5579 |
+
4cbt_ligand_native_401/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
4cbt_ligand_native_401/MCpath1.xyz
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
+
S 38.5533 45.4941 48.0836
|
| 4 |
+
S 38.5322 45.5341 48.1516
|
| 5 |
+
S 38.4774 45.5427 48.2156
|
| 6 |
+
S 38.4717 45.5748 48.2537
|
| 7 |
+
S 38.4839 45.5497 48.3460
|
| 8 |
+
S 38.4285 45.5910 48.4063
|
| 9 |
+
S 38.4383 45.6878 48.4030
|
| 10 |
+
S 38.5515 45.6446 48.4077
|
| 11 |
+
S 38.5970 45.4970 48.3722
|
| 12 |
+
S 38.6062 45.4363 48.3288
|
| 13 |
+
S 38.6218 45.4984 48.3248
|
| 14 |
+
S 38.6670 45.4697 48.4074
|
| 15 |
+
S 38.7388 45.4771 48.4865
|
| 16 |
+
S 38.8626 45.5511 48.4629
|
| 17 |
+
S 38.9402 45.5879 48.5340
|
| 18 |
+
S 39.0327 45.6601 48.6700
|
| 19 |
+
S 39.0985 45.7310 48.7451
|
| 20 |
+
S 39.0340 45.7548 48.8155
|
| 21 |
+
S 38.9624 45.7134 48.8624
|
| 22 |
+
S 38.8435 45.7321 48.8401
|
| 23 |
+
S 38.7215 45.6835 48.7257
|
| 24 |
+
S 38.6965 45.5486 48.6152
|
| 25 |
+
S 38.5634 45.4655 48.5369
|
| 26 |
+
S 38.5075 45.3958 48.3627
|
| 27 |
+
S 38.3648 45.4056 48.2788
|
| 28 |
+
S 38.2256 45.5574 48.2766
|
| 29 |
+
S 38.1339 45.5946 48.3632
|
| 30 |
+
S 37.9579 45.6053 48.4899
|
| 31 |
+
S 37.7934 45.6410 48.4930
|
| 32 |
+
S 37.6076 45.7044 48.4521
|
| 33 |
+
S 37.3552 45.8185 48.4233
|
| 34 |
+
S 36.9803 45.9703 48.4189
|
| 35 |
+
S 36.7587 45.9483 48.2971
|
| 36 |
+
S 36.6298 45.7432 48.1864
|
| 37 |
+
S 36.4899 45.5760 48.1403
|
| 38 |
+
S 36.4163 45.5432 48.0377
|
| 39 |
+
S 36.4866 45.3482 47.9157
|
| 40 |
+
S 36.6611 45.0552 47.8080
|
| 41 |
+
S 36.8927 44.7752 47.8150
|
| 42 |
+
S 37.1012 44.7251 47.8734
|
| 43 |
+
S 37.2555 44.8574 47.8882
|
| 44 |
+
S 37.4155 44.8915 47.8694
|
| 45 |
+
S 37.5532 44.8591 47.7631
|
| 46 |
+
S 37.6141 44.8706 47.7514
|
| 47 |
+
S 37.6487 44.9463 47.7973
|
| 48 |
+
S 37.6672 44.9494 47.6502
|
| 49 |
+
S 37.6908 44.8395 47.4051
|
| 50 |
+
S 37.6993 44.7151 47.2358
|
| 51 |
+
S 37.5848 44.6867 47.1373
|
| 52 |
+
S 37.4288 44.5160 47.1068
|
| 53 |
+
S 37.2702 44.3426 47.1988
|
| 54 |
+
S 37.1532 44.3485 47.2110
|
| 55 |
+
S 37.0171 44.3963 47.1245
|
| 56 |
+
S 36.8434 44.4698 47.0299
|
| 57 |
+
S 36.6591 44.5467 47.0085
|
| 58 |
+
S 36.5200 44.6386 46.8900
|
| 59 |
+
S 36.4199 44.8359 46.8057
|
| 60 |
+
S 36.3392 44.9275 46.7027
|
| 61 |
+
S 36.2857 44.9159 46.5591
|
| 62 |
+
S 36.1523 44.7822 46.5048
|
| 63 |
+
S 36.0821 44.7471 46.4842
|
| 64 |
+
S 35.9514 44.7795 46.4721
|
| 65 |
+
S 35.7349 44.7318 46.3832
|
| 66 |
+
S 35.5266 44.7052 46.2726
|
| 67 |
+
S 35.3906 44.6773 46.1763
|
| 68 |
+
S 35.1423 44.6630 46.1383
|
4cbt_ligand_native_401/MCpath10.xyz
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 38.3181 45.4079 48.1081
|
| 4 |
+
S 38.3188 45.4482 48.1035
|
| 5 |
+
S 38.3140 45.5289 48.1180
|
| 6 |
+
S 38.2317 45.5654 48.0582
|
| 7 |
+
S 38.2102 45.5952 48.0043
|
| 8 |
+
S 38.2628 45.6310 47.9369
|
| 9 |
+
S 38.3162 45.6437 47.9090
|
| 10 |
+
S 38.4483 45.6876 47.8275
|
| 11 |
+
S 38.5538 45.6161 47.9318
|
| 12 |
+
S 38.7060 45.5950 47.9610
|
| 13 |
+
S 38.8050 45.5081 47.9428
|
| 14 |
+
S 38.8759 45.5059 47.9902
|
| 15 |
+
S 38.9049 45.5699 47.9352
|
| 16 |
+
S 38.8804 45.6412 47.8534
|
| 17 |
+
S 38.8036 45.6196 47.7914
|
| 18 |
+
S 38.7031 45.4509 47.8997
|
| 19 |
+
S 38.6135 45.3447 48.0069
|
| 20 |
+
S 38.5086 45.3201 47.9134
|
| 21 |
+
S 38.4514 45.3392 47.7603
|
| 22 |
+
S 38.3522 45.5092 47.6239
|
| 23 |
+
S 38.3832 45.5905 47.4226
|
| 24 |
+
S 38.3813 45.6650 47.2939
|
| 25 |
+
S 38.4026 45.6922 47.2453
|
| 26 |
+
S 38.4330 45.7120 47.3368
|
| 27 |
+
S 38.5947 45.7275 47.4557
|
| 28 |
+
S 38.6919 45.6969 47.5560
|
| 29 |
+
S 38.7125 45.6837 47.6295
|
| 30 |
+
S 38.6896 45.6391 47.6664
|
| 31 |
+
S 38.7204 45.6773 47.6943
|
| 32 |
+
S 38.7749 45.7040 47.6683
|
| 33 |
+
S 38.7260 45.6951 47.5358
|
| 34 |
+
S 38.6248 45.7359 47.4684
|
| 35 |
+
S 38.4167 45.7040 47.5356
|
| 36 |
+
S 38.2622 45.5907 47.5525
|
| 37 |
+
S 38.2762 45.4429 47.5668
|
| 38 |
+
S 38.4495 45.4197 47.5389
|
| 39 |
+
S 38.5589 45.4719 47.6041
|
| 40 |
+
S 38.6228 45.5245 47.6754
|
| 41 |
+
S 38.5782 45.5516 47.7307
|
| 42 |
+
S 38.5135 45.5176 47.7194
|
| 43 |
+
S 38.4033 45.4682 47.6402
|
| 44 |
+
S 38.1920 45.4796 47.6359
|
| 45 |
+
S 38.3193 45.3801 47.5065
|
| 46 |
+
S 38.4454 45.4352 47.4246
|
| 47 |
+
S 38.5387 45.6492 47.3181
|
| 48 |
+
S 38.5023 45.8581 47.3248
|
| 49 |
+
S 38.4980 45.8447 47.3759
|
| 50 |
+
S 38.5294 45.7901 47.3694
|
| 51 |
+
S 38.5655 45.7906 47.2886
|
| 52 |
+
S 38.4891 45.7769 47.3246
|
| 53 |
+
S 38.5134 45.6731 47.3500
|
| 54 |
+
S 38.5884 45.5173 47.3078
|
| 55 |
+
S 38.5157 45.4716 47.2888
|
| 56 |
+
S 38.4163 45.4600 47.3525
|
| 57 |
+
S 38.3166 45.3723 47.4266
|
| 58 |
+
S 38.4232 45.3367 47.4017
|
| 59 |
+
S 38.5841 45.1884 47.3304
|
| 60 |
+
S 38.7441 45.1311 47.3555
|
| 61 |
+
S 38.8370 45.0993 47.4198
|
| 62 |
+
S 38.6820 44.8237 47.4569
|
| 63 |
+
S 38.5181 44.3670 47.5083
|
| 64 |
+
S 38.4051 43.9719 47.5957
|
| 65 |
+
S 38.2566 43.7168 47.5921
|
| 66 |
+
S 38.1829 43.5085 47.4210
|
| 67 |
+
S 38.0129 43.4256 47.2458
|
| 68 |
+
S 37.8297 43.4227 47.0178
|
| 69 |
+
S 37.6823 43.5013 46.8821
|
| 70 |
+
S 37.5056 43.6570 46.7924
|
| 71 |
+
S 37.3728 43.7860 46.7223
|
| 72 |
+
S 37.2452 43.7846 46.5557
|
| 73 |
+
S 37.2152 43.7728 46.3659
|
| 74 |
+
S 37.2267 43.6736 46.1396
|
| 75 |
+
S 37.2048 43.6009 46.0226
|
| 76 |
+
S 37.2560 43.7472 46.0196
|
| 77 |
+
S 37.3717 43.9636 46.0284
|
| 78 |
+
S 37.4581 44.1906 45.9870
|
| 79 |
+
S 37.5321 44.3374 45.9338
|
| 80 |
+
S 37.4981 44.5507 45.8024
|
| 81 |
+
S 37.4454 44.6759 45.6176
|
| 82 |
+
S 37.4030 44.7344 45.3720
|
| 83 |
+
S 37.2890 44.7959 45.2037
|
| 84 |
+
S 37.1304 44.8430 45.0233
|
| 85 |
+
S 36.9827 44.8677 45.0424
|
| 86 |
+
S 36.8620 44.6771 45.1425
|
| 87 |
+
S 36.7189 44.5684 45.2916
|
| 88 |
+
S 36.5476 44.5800 45.3764
|
| 89 |
+
S 36.4555 44.5395 45.4165
|
| 90 |
+
S 36.3416 44.5859 45.3880
|
| 91 |
+
S 36.1844 44.6070 45.3745
|
| 92 |
+
S 36.0650 44.6855 45.3089
|
| 93 |
+
S 36.0365 44.6288 45.2136
|
| 94 |
+
S 36.0022 44.5847 45.1041
|
| 95 |
+
S 35.9094 44.4912 45.0291
|
| 96 |
+
S 35.7682 44.4142 44.9950
|
| 97 |
+
S 35.7094 44.3369 44.9217
|
| 98 |
+
S 35.5655 44.3794 44.7526
|
| 99 |
+
S 35.3472 44.3433 44.6264
|
| 100 |
+
S 35.0431 44.2897 44.5700
|
4cbt_ligand_native_401/MCpath11.xyz
ADDED
|
@@ -0,0 +1,313 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
311
|
| 2 |
+
311
|
| 3 |
+
S 38.4902 45.5079 48.2761
|
| 4 |
+
S 38.4499 45.5251 48.2781
|
| 5 |
+
S 38.4426 45.5637 48.2415
|
| 6 |
+
S 38.4423 45.5105 48.2646
|
| 7 |
+
S 38.4747 45.4419 48.2814
|
| 8 |
+
S 38.4664 45.3554 48.2962
|
| 9 |
+
S 38.5021 45.2914 48.3055
|
| 10 |
+
S 38.5539 45.2335 48.3040
|
| 11 |
+
S 38.4928 45.2654 48.4195
|
| 12 |
+
S 38.4481 45.2865 48.5330
|
| 13 |
+
S 38.4235 45.3096 48.6682
|
| 14 |
+
S 38.4466 45.3399 48.7675
|
| 15 |
+
S 38.5080 45.4139 48.8370
|
| 16 |
+
S 38.6744 45.4979 48.7352
|
| 17 |
+
S 38.7497 45.5839 48.6063
|
| 18 |
+
S 38.7129 45.7071 48.4913
|
| 19 |
+
S 38.6167 45.7442 48.5061
|
| 20 |
+
S 38.5009 45.6868 48.5302
|
| 21 |
+
S 38.5617 45.6660 48.5040
|
| 22 |
+
S 38.6839 45.7061 48.5281
|
| 23 |
+
S 38.7711 45.7767 48.5908
|
| 24 |
+
S 38.8088 45.8130 48.6359
|
| 25 |
+
S 38.7496 45.7680 48.5532
|
| 26 |
+
S 38.6737 45.5760 48.5022
|
| 27 |
+
S 38.5376 45.5039 48.4968
|
| 28 |
+
S 38.4091 45.5269 48.5782
|
| 29 |
+
S 38.4557 45.5456 48.5849
|
| 30 |
+
S 38.5604 45.4937 48.6057
|
| 31 |
+
S 38.6387 45.5593 48.6544
|
| 32 |
+
S 38.6861 45.6068 48.7177
|
| 33 |
+
S 38.6556 45.6350 48.6573
|
| 34 |
+
S 38.5198 45.6205 48.5370
|
| 35 |
+
S 38.4424 45.5927 48.4225
|
| 36 |
+
S 38.3621 45.5501 48.3257
|
| 37 |
+
S 38.4010 45.4472 48.2609
|
| 38 |
+
S 38.4241 45.4077 48.2283
|
| 39 |
+
S 38.4812 45.4998 48.2831
|
| 40 |
+
S 38.4918 45.5250 48.4487
|
| 41 |
+
S 38.5200 45.4050 48.4445
|
| 42 |
+
S 38.3991 45.3142 48.4208
|
| 43 |
+
S 38.2926 45.2725 48.5547
|
| 44 |
+
S 38.1945 45.2556 48.7406
|
| 45 |
+
S 38.1785 45.2776 48.7855
|
| 46 |
+
S 38.2128 45.3514 48.8475
|
| 47 |
+
S 38.3793 45.3883 48.8541
|
| 48 |
+
S 38.6135 45.3267 48.7747
|
| 49 |
+
S 38.7806 45.2993 48.6372
|
| 50 |
+
S 38.8191 45.3065 48.5231
|
| 51 |
+
S 38.7107 45.2533 48.4784
|
| 52 |
+
S 38.5555 45.1461 48.4053
|
| 53 |
+
S 38.4665 45.1331 48.3340
|
| 54 |
+
S 38.4654 45.2527 48.3425
|
| 55 |
+
S 38.3672 45.5589 48.4072
|
| 56 |
+
S 38.3353 45.8309 48.4525
|
| 57 |
+
S 38.3845 45.8441 48.5804
|
| 58 |
+
S 38.4320 45.7186 48.5596
|
| 59 |
+
S 38.4537 45.5919 48.5451
|
| 60 |
+
S 38.4377 45.5614 48.5313
|
| 61 |
+
S 38.3322 45.6687 48.5902
|
| 62 |
+
S 38.3169 45.8846 48.6866
|
| 63 |
+
S 38.3795 46.0060 48.7388
|
| 64 |
+
S 38.3615 45.9954 48.7163
|
| 65 |
+
S 38.3137 45.9850 48.6880
|
| 66 |
+
S 38.3257 45.8827 48.6603
|
| 67 |
+
S 38.2493 45.8220 48.7032
|
| 68 |
+
S 38.2440 45.7667 48.7599
|
| 69 |
+
S 38.3547 45.7613 48.7437
|
| 70 |
+
S 38.4552 45.8930 48.6875
|
| 71 |
+
S 38.5277 45.9782 48.6768
|
| 72 |
+
S 38.5343 45.9839 48.6601
|
| 73 |
+
S 38.5520 45.9872 48.5663
|
| 74 |
+
S 38.6312 45.9007 48.4543
|
| 75 |
+
S 38.7540 45.8387 48.4039
|
| 76 |
+
S 38.7623 45.6206 48.4206
|
| 77 |
+
S 38.7333 45.4318 48.4119
|
| 78 |
+
S 38.5915 45.4713 48.3636
|
| 79 |
+
S 38.4747 45.5135 48.3359
|
| 80 |
+
S 38.2617 45.5738 48.1961
|
| 81 |
+
S 37.9227 45.5947 48.0486
|
| 82 |
+
S 37.3436 45.6518 47.8162
|
| 83 |
+
S 36.7107 45.7563 47.5837
|
| 84 |
+
S 36.1842 45.8103 47.5321
|
| 85 |
+
S 35.8695 45.8518 47.5341
|
| 86 |
+
S 35.7393 45.8500 47.4580
|
| 87 |
+
S 35.6438 45.8055 47.3385
|
| 88 |
+
S 35.5714 45.7051 47.2061
|
| 89 |
+
S 35.4871 45.5355 47.0979
|
| 90 |
+
S 35.4595 45.3045 46.9931
|
| 91 |
+
S 35.5026 45.1379 46.9508
|
| 92 |
+
S 35.5709 45.1308 46.9366
|
| 93 |
+
S 35.6525 45.1914 46.9356
|
| 94 |
+
S 35.7319 45.2889 46.9090
|
| 95 |
+
S 35.8663 45.3449 46.8404
|
| 96 |
+
S 35.9791 45.3732 46.8126
|
| 97 |
+
S 36.0199 45.4694 46.8479
|
| 98 |
+
S 35.9705 45.6345 47.0176
|
| 99 |
+
S 35.9389 45.8183 47.1055
|
| 100 |
+
S 35.8404 46.0762 47.2676
|
| 101 |
+
S 35.7881 46.3955 47.4619
|
| 102 |
+
S 35.8807 46.6904 47.6946
|
| 103 |
+
S 36.0339 47.0375 47.9548
|
| 104 |
+
S 36.1107 47.2750 48.0649
|
| 105 |
+
S 36.1608 47.3336 48.1824
|
| 106 |
+
S 36.2697 47.3605 48.2062
|
| 107 |
+
S 36.4415 47.3464 48.2826
|
| 108 |
+
S 36.5496 47.2865 48.3956
|
| 109 |
+
S 36.6250 47.2246 48.4411
|
| 110 |
+
S 36.7161 47.1862 48.5698
|
| 111 |
+
S 36.7760 47.2250 48.6085
|
| 112 |
+
S 36.8939 47.3286 48.6270
|
| 113 |
+
S 36.9574 47.4265 48.6609
|
| 114 |
+
S 37.0166 47.5068 48.7031
|
| 115 |
+
S 37.0440 47.5847 48.7546
|
| 116 |
+
S 37.1183 47.6443 48.6569
|
| 117 |
+
S 37.2036 47.6838 48.4815
|
| 118 |
+
S 37.2831 47.8292 48.3723
|
| 119 |
+
S 37.4295 48.0213 48.2744
|
| 120 |
+
S 37.5234 48.1270 48.3975
|
| 121 |
+
S 37.7041 48.0533 48.5837
|
| 122 |
+
S 37.8102 48.0819 48.7620
|
| 123 |
+
S 37.9029 48.1982 48.8699
|
| 124 |
+
S 38.0483 48.1973 48.9371
|
| 125 |
+
S 38.3131 48.1535 48.9106
|
| 126 |
+
S 38.5850 48.1865 48.9210
|
| 127 |
+
S 38.8568 48.0791 48.9498
|
| 128 |
+
S 39.0547 48.0671 48.9919
|
| 129 |
+
S 39.1988 48.1377 49.0710
|
| 130 |
+
S 39.2486 48.1303 49.1587
|
| 131 |
+
S 39.0877 48.0808 49.3674
|
| 132 |
+
S 38.9263 48.0276 49.6614
|
| 133 |
+
S 38.8459 48.0291 49.8719
|
| 134 |
+
S 38.6603 48.1579 50.0139
|
| 135 |
+
S 38.4810 48.3013 50.1654
|
| 136 |
+
S 38.4351 48.3660 50.2927
|
| 137 |
+
S 38.4216 48.3419 50.3667
|
| 138 |
+
S 38.2726 48.3137 50.3180
|
| 139 |
+
S 38.1677 48.2624 50.2683
|
| 140 |
+
S 38.2327 48.1371 50.2021
|
| 141 |
+
S 38.3763 48.1175 50.1916
|
| 142 |
+
S 38.4572 48.2018 50.2092
|
| 143 |
+
S 38.5197 48.2503 50.2885
|
| 144 |
+
S 38.4292 48.3148 50.4335
|
| 145 |
+
S 38.2875 48.2501 50.3985
|
| 146 |
+
S 38.1808 48.1432 50.2987
|
| 147 |
+
S 38.1747 48.0008 50.2509
|
| 148 |
+
S 38.2122 47.8215 50.2328
|
| 149 |
+
S 38.2570 47.6834 50.2340
|
| 150 |
+
S 38.2727 47.5811 50.2626
|
| 151 |
+
S 38.3739 47.5144 50.3111
|
| 152 |
+
S 38.4615 47.5728 50.4224
|
| 153 |
+
S 38.5592 47.6871 50.5798
|
| 154 |
+
S 38.6146 47.8281 50.6656
|
| 155 |
+
S 38.6519 47.7847 50.6682
|
| 156 |
+
S 38.6481 47.8192 50.4944
|
| 157 |
+
S 38.5920 47.7558 50.3677
|
| 158 |
+
S 38.6613 47.7016 50.2495
|
| 159 |
+
S 38.6862 47.5409 50.2572
|
| 160 |
+
S 38.6404 47.4820 50.3145
|
| 161 |
+
S 38.6158 47.4907 50.3322
|
| 162 |
+
S 38.5438 47.5071 50.3775
|
| 163 |
+
S 38.4986 47.4062 50.4134
|
| 164 |
+
S 38.3895 47.3795 50.2685
|
| 165 |
+
S 38.3602 47.3932 50.2272
|
| 166 |
+
S 38.4080 47.3457 50.3535
|
| 167 |
+
S 38.4590 47.3612 50.5165
|
| 168 |
+
S 38.5113 47.4441 50.6250
|
| 169 |
+
S 38.5063 47.4196 50.6263
|
| 170 |
+
S 38.4507 47.3927 50.6163
|
| 171 |
+
S 38.4009 47.3761 50.5804
|
| 172 |
+
S 38.3991 47.3464 50.5090
|
| 173 |
+
S 38.5441 47.3229 50.5215
|
| 174 |
+
S 38.6511 47.3789 50.6159
|
| 175 |
+
S 38.6842 47.5111 50.6601
|
| 176 |
+
S 38.6111 47.7029 50.7014
|
| 177 |
+
S 38.5616 47.7635 50.7159
|
| 178 |
+
S 38.5193 47.6494 50.7830
|
| 179 |
+
S 38.4925 47.5271 50.8119
|
| 180 |
+
S 38.5419 47.5135 50.7872
|
| 181 |
+
S 38.5515 47.5676 50.7799
|
| 182 |
+
S 38.5440 47.5974 50.8408
|
| 183 |
+
S 38.4762 47.5895 50.8209
|
| 184 |
+
S 38.3997 47.5084 50.8163
|
| 185 |
+
S 38.3532 47.5226 50.9025
|
| 186 |
+
S 38.3394 47.5231 50.9375
|
| 187 |
+
S 38.3211 47.5524 50.9895
|
| 188 |
+
S 38.3718 47.5049 50.9850
|
| 189 |
+
S 38.5364 47.5286 50.9340
|
| 190 |
+
S 38.6205 47.5204 50.9168
|
| 191 |
+
S 38.5733 47.4492 50.9327
|
| 192 |
+
S 38.3974 47.4546 50.9516
|
| 193 |
+
S 38.2324 47.5630 50.9206
|
| 194 |
+
S 38.2047 47.6141 50.8159
|
| 195 |
+
S 38.3008 47.5798 50.8544
|
| 196 |
+
S 38.3912 47.5989 50.8914
|
| 197 |
+
S 38.3532 47.6364 50.7976
|
| 198 |
+
S 38.3576 47.6164 50.7214
|
| 199 |
+
S 38.3914 47.5587 50.6821
|
| 200 |
+
S 38.3797 47.5353 50.5802
|
| 201 |
+
S 38.3596 47.5223 50.5157
|
| 202 |
+
S 38.3496 47.4279 50.4503
|
| 203 |
+
S 38.2919 47.5248 50.4103
|
| 204 |
+
S 38.3125 47.6616 50.5261
|
| 205 |
+
S 38.3964 47.7148 50.6517
|
| 206 |
+
S 38.4767 47.7352 50.7777
|
| 207 |
+
S 38.5834 47.8022 50.8989
|
| 208 |
+
S 38.6348 47.7710 51.0570
|
| 209 |
+
S 38.6915 47.6967 51.3664
|
| 210 |
+
S 38.8025 47.6836 51.7187
|
| 211 |
+
S 38.7896 47.6833 51.9976
|
| 212 |
+
S 38.7558 47.7129 52.1459
|
| 213 |
+
S 38.7236 47.6782 52.1415
|
| 214 |
+
S 38.5301 47.6934 51.9689
|
| 215 |
+
S 38.4166 47.6668 51.8609
|
| 216 |
+
S 38.3447 47.6373 51.9255
|
| 217 |
+
S 38.2520 47.6955 51.9265
|
| 218 |
+
S 38.2806 47.6639 51.8637
|
| 219 |
+
S 38.2274 47.5798 51.8701
|
| 220 |
+
S 37.9277 47.5908 51.8112
|
| 221 |
+
S 37.3054 47.5792 51.5863
|
| 222 |
+
S 36.6021 47.6229 51.3983
|
| 223 |
+
S 36.1042 47.6935 51.0536
|
| 224 |
+
S 35.7720 47.7282 50.6771
|
| 225 |
+
S 35.5134 47.7579 50.4376
|
| 226 |
+
S 35.4101 47.8241 50.2290
|
| 227 |
+
S 35.3831 47.8319 50.1185
|
| 228 |
+
S 35.4299 47.8391 50.1550
|
| 229 |
+
S 35.5137 47.8537 50.1717
|
| 230 |
+
S 35.6477 47.8260 50.1335
|
| 231 |
+
S 35.7545 47.7860 50.1605
|
| 232 |
+
S 35.8379 47.8209 50.3681
|
| 233 |
+
S 35.8807 47.8287 50.4799
|
| 234 |
+
S 35.9378 47.8222 50.4844
|
| 235 |
+
S 36.0733 47.7878 50.4314
|
| 236 |
+
S 36.1791 47.7175 50.4679
|
| 237 |
+
S 36.2049 47.6465 50.5089
|
| 238 |
+
S 36.0941 47.6284 50.3479
|
| 239 |
+
S 35.8570 47.5437 50.3057
|
| 240 |
+
S 35.5795 47.4052 50.3480
|
| 241 |
+
S 35.3774 47.3812 50.3453
|
| 242 |
+
S 35.2656 47.4393 50.3484
|
| 243 |
+
S 35.2270 47.6022 50.3867
|
| 244 |
+
S 35.2381 47.6447 50.4241
|
| 245 |
+
S 35.3797 47.7594 50.3843
|
| 246 |
+
S 35.4795 47.6979 50.2344
|
| 247 |
+
S 35.5283 47.6369 50.1695
|
| 248 |
+
S 35.5842 47.5014 50.2264
|
| 249 |
+
S 35.7390 47.3946 50.2444
|
| 250 |
+
S 35.9069 47.3809 50.1776
|
| 251 |
+
S 36.0588 47.3572 50.0692
|
| 252 |
+
S 36.1314 47.3528 50.1930
|
| 253 |
+
S 36.1552 47.3246 50.2769
|
| 254 |
+
S 36.0276 47.2913 50.2773
|
| 255 |
+
S 35.7918 47.2239 50.2582
|
| 256 |
+
S 35.5418 47.1801 50.2046
|
| 257 |
+
S 35.2828 47.3483 50.1399
|
| 258 |
+
S 35.1470 47.4193 50.1320
|
| 259 |
+
S 34.9527 47.4134 50.0580
|
| 260 |
+
S 34.6792 47.3783 49.9478
|
| 261 |
+
S 34.4477 47.2978 49.6814
|
| 262 |
+
S 34.1670 47.1782 49.4056
|
| 263 |
+
S 33.9186 47.0971 49.2163
|
| 264 |
+
S 33.7934 47.1312 49.1514
|
| 265 |
+
S 33.6688 47.1680 49.1804
|
| 266 |
+
S 33.5763 47.1057 49.0835
|
| 267 |
+
S 33.5213 47.0441 49.1211
|
| 268 |
+
S 33.4990 46.9766 49.1632
|
| 269 |
+
S 33.4595 46.8365 49.2257
|
| 270 |
+
S 33.4315 46.7353 49.2949
|
| 271 |
+
S 33.4383 46.6874 49.2705
|
| 272 |
+
S 33.4749 46.7378 49.3550
|
| 273 |
+
S 33.5580 46.8042 49.3107
|
| 274 |
+
S 33.6190 46.7541 49.3090
|
| 275 |
+
S 33.6416 46.7433 49.3789
|
| 276 |
+
S 33.7066 46.7273 49.2768
|
| 277 |
+
S 33.6702 46.6222 49.2112
|
| 278 |
+
S 33.6095 46.5426 49.1879
|
| 279 |
+
S 33.5601 46.3761 49.2468
|
| 280 |
+
S 33.4277 46.3091 49.2561
|
| 281 |
+
S 33.2495 46.3738 49.2862
|
| 282 |
+
S 32.9672 46.5166 49.3584
|
| 283 |
+
S 32.7077 46.6785 49.3880
|
| 284 |
+
S 32.3346 46.7256 49.3834
|
| 285 |
+
S 32.0017 46.6272 49.3314
|
| 286 |
+
S 31.8211 46.6085 49.3146
|
| 287 |
+
S 31.7277 46.6517 49.1608
|
| 288 |
+
S 31.6603 46.5839 49.0176
|
| 289 |
+
S 31.7272 46.5783 48.8004
|
| 290 |
+
S 31.7903 46.5697 48.7204
|
| 291 |
+
S 31.8699 46.4818 48.6700
|
| 292 |
+
S 31.8582 46.5467 48.6547
|
| 293 |
+
S 31.6928 46.6438 48.8413
|
| 294 |
+
S 31.6382 46.7010 48.9406
|
| 295 |
+
S 31.6359 46.6876 48.8508
|
| 296 |
+
S 31.5400 46.6994 48.7582
|
| 297 |
+
S 31.4464 46.6868 48.5798
|
| 298 |
+
S 31.4697 46.6397 48.4966
|
| 299 |
+
S 31.4144 46.6796 48.4384
|
| 300 |
+
S 31.3312 46.6588 48.3051
|
| 301 |
+
S 31.1978 46.6246 48.2234
|
| 302 |
+
S 30.9988 46.5902 48.2120
|
| 303 |
+
S 30.7409 46.5930 48.2059
|
| 304 |
+
S 30.5015 46.6798 48.1756
|
| 305 |
+
S 30.1976 46.7704 48.1986
|
| 306 |
+
S 29.9420 46.7595 48.2500
|
| 307 |
+
S 29.7827 46.7358 48.2418
|
| 308 |
+
S 29.6249 46.8060 48.2489
|
| 309 |
+
S 29.4916 46.8653 48.3250
|
| 310 |
+
S 29.3615 46.8564 48.4257
|
| 311 |
+
S 29.3213 46.7627 48.5065
|
| 312 |
+
S 29.3252 46.7061 48.6142
|
| 313 |
+
S 29.2671 46.6494 48.8056
|
4cbt_ligand_native_401/MCpath12.xyz
ADDED
|
@@ -0,0 +1,142 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
140
|
| 2 |
+
140
|
| 3 |
+
S 38.7009 45.7900 48.3964
|
| 4 |
+
S 38.6208 45.7857 48.3922
|
| 5 |
+
S 38.5273 45.7240 48.4328
|
| 6 |
+
S 38.5742 45.6164 48.4311
|
| 7 |
+
S 38.6314 45.5712 48.4916
|
| 8 |
+
S 38.7348 45.5443 48.5601
|
| 9 |
+
S 38.7201 45.5568 48.5666
|
| 10 |
+
S 38.7034 45.6032 48.5366
|
| 11 |
+
S 38.6413 45.6607 48.4872
|
| 12 |
+
S 38.5794 45.6423 48.5183
|
| 13 |
+
S 38.5382 45.5529 48.5109
|
| 14 |
+
S 38.4088 45.4956 48.5244
|
| 15 |
+
S 38.3384 45.4537 48.5712
|
| 16 |
+
S 38.2518 45.5356 48.5498
|
| 17 |
+
S 38.3071 45.5272 48.5042
|
| 18 |
+
S 38.3948 45.6116 48.5875
|
| 19 |
+
S 38.4561 45.7530 48.7346
|
| 20 |
+
S 38.5281 45.7365 48.7227
|
| 21 |
+
S 38.5047 45.6086 48.5778
|
| 22 |
+
S 38.4939 45.5670 48.4836
|
| 23 |
+
S 38.5026 45.5106 48.4771
|
| 24 |
+
S 38.4982 45.3403 48.4340
|
| 25 |
+
S 38.5347 45.2338 48.3678
|
| 26 |
+
S 38.6272 45.1516 48.3501
|
| 27 |
+
S 38.6856 45.2054 48.4064
|
| 28 |
+
S 38.7520 45.2613 48.4897
|
| 29 |
+
S 38.8377 45.3190 48.5400
|
| 30 |
+
S 38.8242 45.4065 48.5978
|
| 31 |
+
S 38.8105 45.4277 48.5965
|
| 32 |
+
S 38.7985 45.4002 48.6799
|
| 33 |
+
S 38.7797 45.3155 48.6225
|
| 34 |
+
S 38.7264 45.3418 48.5134
|
| 35 |
+
S 38.6586 45.4657 48.4067
|
| 36 |
+
S 38.4966 45.6300 48.4804
|
| 37 |
+
S 38.3575 45.7542 48.4819
|
| 38 |
+
S 38.3146 45.6859 48.3969
|
| 39 |
+
S 38.2816 45.5160 48.2772
|
| 40 |
+
S 38.2007 45.3352 48.2292
|
| 41 |
+
S 38.0543 45.1872 48.1632
|
| 42 |
+
S 37.7393 45.1768 48.1171
|
| 43 |
+
S 37.2203 45.2619 48.0815
|
| 44 |
+
S 36.6753 45.3906 47.8952
|
| 45 |
+
S 36.2339 45.3703 47.6393
|
| 46 |
+
S 35.8732 45.2884 47.4080
|
| 47 |
+
S 35.8016 45.3494 47.1909
|
| 48 |
+
S 35.8684 45.4080 47.0028
|
| 49 |
+
S 35.9206 45.3743 46.9019
|
| 50 |
+
S 35.8178 45.3281 46.8958
|
| 51 |
+
S 35.6550 45.2302 47.0656
|
| 52 |
+
S 35.5174 45.1605 47.1740
|
| 53 |
+
S 35.4650 45.1852 47.1937
|
| 54 |
+
S 35.5690 45.2396 47.1294
|
| 55 |
+
S 35.6867 45.2909 47.0925
|
| 56 |
+
S 35.7077 45.3314 47.2224
|
| 57 |
+
S 35.6809 45.3749 47.3806
|
| 58 |
+
S 35.6650 45.3282 47.4458
|
| 59 |
+
S 35.6031 45.3855 47.5984
|
| 60 |
+
S 35.5621 45.3982 47.7436
|
| 61 |
+
S 35.6018 45.2896 47.8848
|
| 62 |
+
S 35.6169 45.1996 48.0274
|
| 63 |
+
S 35.6456 45.1510 48.1923
|
| 64 |
+
S 35.6635 45.1753 48.4458
|
| 65 |
+
S 35.6395 45.3016 48.7494
|
| 66 |
+
S 35.6478 45.3724 48.9959
|
| 67 |
+
S 35.7528 45.4494 49.0439
|
| 68 |
+
S 35.8862 45.4820 49.1295
|
| 69 |
+
S 36.0567 45.5488 49.2978
|
| 70 |
+
S 36.2641 45.5286 49.4618
|
| 71 |
+
S 36.6535 45.4500 49.4610
|
| 72 |
+
S 36.9314 45.5551 49.5177
|
| 73 |
+
S 37.0729 45.6890 49.6769
|
| 74 |
+
S 37.1692 45.7084 49.8265
|
| 75 |
+
S 37.2326 45.8213 49.9901
|
| 76 |
+
S 37.2573 45.8644 50.0275
|
| 77 |
+
S 37.1305 45.8292 49.9896
|
| 78 |
+
S 36.9914 45.7435 49.9803
|
| 79 |
+
S 36.9494 45.5790 49.9569
|
| 80 |
+
S 36.9293 45.5171 49.9054
|
| 81 |
+
S 36.9449 45.5691 49.7953
|
| 82 |
+
S 36.9822 45.6950 49.6204
|
| 83 |
+
S 37.0007 45.6891 49.5138
|
| 84 |
+
S 36.9535 45.7362 49.4451
|
| 85 |
+
S 36.8989 45.6866 49.4238
|
| 86 |
+
S 36.7882 45.4800 49.4153
|
| 87 |
+
S 36.6272 45.4176 49.3842
|
| 88 |
+
S 36.5992 45.5126 49.3681
|
| 89 |
+
S 36.5979 45.5538 49.3378
|
| 90 |
+
S 36.5511 45.7231 49.3076
|
| 91 |
+
S 36.4521 45.8472 49.3096
|
| 92 |
+
S 36.2638 45.9751 49.3594
|
| 93 |
+
S 36.0842 45.9703 49.4529
|
| 94 |
+
S 35.9974 45.8348 49.4256
|
| 95 |
+
S 35.9504 45.6386 49.4537
|
| 96 |
+
S 35.8684 45.4789 49.3600
|
| 97 |
+
S 35.8220 45.3267 49.2915
|
| 98 |
+
S 35.7215 45.1739 49.2791
|
| 99 |
+
S 35.4586 45.1795 49.3418
|
| 100 |
+
S 35.0431 45.1443 49.2899
|
| 101 |
+
S 34.7287 45.2059 49.1176
|
| 102 |
+
S 34.3438 45.2852 48.9136
|
| 103 |
+
S 34.0150 45.3583 48.5573
|
| 104 |
+
S 33.7151 45.3662 48.1957
|
| 105 |
+
S 33.4068 45.4721 47.9777
|
| 106 |
+
S 33.2623 45.6272 47.7564
|
| 107 |
+
S 33.2112 45.6526 47.5907
|
| 108 |
+
S 33.2094 45.8484 47.5567
|
| 109 |
+
S 33.2372 45.9451 47.5169
|
| 110 |
+
S 33.1558 46.0006 47.4138
|
| 111 |
+
S 33.1048 46.0327 47.4394
|
| 112 |
+
S 33.1193 45.9791 47.4999
|
| 113 |
+
S 33.2074 45.8098 47.5723
|
| 114 |
+
S 33.2869 45.6295 47.6306
|
| 115 |
+
S 33.4187 45.4337 47.6148
|
| 116 |
+
S 33.5698 45.3222 47.5570
|
| 117 |
+
S 33.6710 45.3047 47.5443
|
| 118 |
+
S 33.7124 45.3113 47.4700
|
| 119 |
+
S 33.7055 45.3247 47.4841
|
| 120 |
+
S 33.6544 45.4056 47.5578
|
| 121 |
+
S 33.5386 45.5144 47.6744
|
| 122 |
+
S 33.4653 45.4730 47.7689
|
| 123 |
+
S 33.4694 45.4506 47.7400
|
| 124 |
+
S 33.5177 45.5198 47.6884
|
| 125 |
+
S 33.5952 45.5621 47.5295
|
| 126 |
+
S 33.6168 45.4600 47.3304
|
| 127 |
+
S 33.5780 45.3867 47.2043
|
| 128 |
+
S 33.5941 45.3479 47.2695
|
| 129 |
+
S 33.6824 45.2914 47.3838
|
| 130 |
+
S 33.7203 45.2908 47.4089
|
| 131 |
+
S 33.7002 45.4509 47.4373
|
| 132 |
+
S 33.6020 45.5740 47.4017
|
| 133 |
+
S 33.5368 45.6114 47.3965
|
| 134 |
+
S 33.4819 45.6278 47.3894
|
| 135 |
+
S 33.3750 45.6544 47.3879
|
| 136 |
+
S 33.2285 45.6191 47.3571
|
| 137 |
+
S 33.0187 45.6019 47.3489
|
| 138 |
+
S 32.6664 45.5639 47.4530
|
| 139 |
+
S 32.2432 45.4311 47.5483
|
| 140 |
+
S 31.9347 45.3166 47.6039
|
| 141 |
+
S 31.7662 45.2000 47.5378
|
| 142 |
+
S 31.6494 45.0632 47.5070
|
4cbt_ligand_native_401/MCpath13.xyz
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
87
|
| 2 |
+
87
|
| 3 |
+
S 38.4318 45.7663 48.5647
|
| 4 |
+
S 38.3720 45.8144 48.5396
|
| 5 |
+
S 38.3897 45.8190 48.5140
|
| 6 |
+
S 38.4607 45.8219 48.4759
|
| 7 |
+
S 38.5802 45.7364 48.4372
|
| 8 |
+
S 38.5122 45.6839 48.4717
|
| 9 |
+
S 38.4070 45.6777 48.4824
|
| 10 |
+
S 38.3248 45.6879 48.4619
|
| 11 |
+
S 38.2282 45.6714 48.3998
|
| 12 |
+
S 38.3167 45.5405 48.3648
|
| 13 |
+
S 38.4096 45.4841 48.3539
|
| 14 |
+
S 38.5484 45.3827 48.4200
|
| 15 |
+
S 38.7296 45.2874 48.5021
|
| 16 |
+
S 38.7320 45.2643 48.5473
|
| 17 |
+
S 38.6279 45.2756 48.5839
|
| 18 |
+
S 38.4403 45.3530 48.5187
|
| 19 |
+
S 38.4252 45.4551 48.4181
|
| 20 |
+
S 38.4892 45.5308 48.3246
|
| 21 |
+
S 38.5547 45.5880 48.2128
|
| 22 |
+
S 38.5054 45.6586 48.3293
|
| 23 |
+
S 38.4571 45.7894 48.5004
|
| 24 |
+
S 38.4171 45.8069 48.5648
|
| 25 |
+
S 38.4748 45.7657 48.4755
|
| 26 |
+
S 38.5524 45.7157 48.5312
|
| 27 |
+
S 38.6771 45.7113 48.6692
|
| 28 |
+
S 38.7192 45.7319 48.6253
|
| 29 |
+
S 38.6823 45.6490 48.5273
|
| 30 |
+
S 38.5215 45.5973 48.4071
|
| 31 |
+
S 38.5101 45.6139 48.2516
|
| 32 |
+
S 38.6204 45.6337 48.0805
|
| 33 |
+
S 38.6660 45.5836 47.9568
|
| 34 |
+
S 38.5642 45.5405 47.7645
|
| 35 |
+
S 38.3543 45.5268 47.6356
|
| 36 |
+
S 38.1936 45.5669 47.4350
|
| 37 |
+
S 38.0775 45.4876 47.2505
|
| 38 |
+
S 37.7935 45.4894 47.1390
|
| 39 |
+
S 37.3469 45.4114 47.0583
|
| 40 |
+
S 37.0163 45.4400 46.9687
|
| 41 |
+
S 36.8225 45.5375 46.9362
|
| 42 |
+
S 36.7096 45.6379 46.9598
|
| 43 |
+
S 36.7280 45.6362 47.0649
|
| 44 |
+
S 36.8149 45.6579 47.1670
|
| 45 |
+
S 36.9018 45.6879 47.2578
|
| 46 |
+
S 36.8975 45.7250 47.5188
|
| 47 |
+
S 36.9274 45.7045 47.7956
|
| 48 |
+
S 36.8975 45.7161 48.0225
|
| 49 |
+
S 36.9331 45.7141 48.1329
|
| 50 |
+
S 36.9828 45.7382 48.2798
|
| 51 |
+
S 36.9375 45.7873 48.3828
|
| 52 |
+
S 36.8990 45.6888 48.4837
|
| 53 |
+
S 36.8563 45.6468 48.5383
|
| 54 |
+
S 36.8087 45.6013 48.5248
|
| 55 |
+
S 36.7310 45.6082 48.3981
|
| 56 |
+
S 36.4962 45.6710 48.3408
|
| 57 |
+
S 36.3395 45.6941 48.2862
|
| 58 |
+
S 36.2719 45.6907 48.3444
|
| 59 |
+
S 36.2134 45.6342 48.4238
|
| 60 |
+
S 36.2283 45.5673 48.5444
|
| 61 |
+
S 36.4300 45.4926 48.5995
|
| 62 |
+
S 36.5451 45.5330 48.7120
|
| 63 |
+
S 36.5734 45.5472 48.8251
|
| 64 |
+
S 36.6458 45.6484 48.7298
|
| 65 |
+
S 36.7117 45.7095 48.6119
|
| 66 |
+
S 36.5757 45.7404 48.5294
|
| 67 |
+
S 36.4040 45.7497 48.5481
|
| 68 |
+
S 36.2461 45.6470 48.5813
|
| 69 |
+
S 36.0754 45.5364 48.5966
|
| 70 |
+
S 35.8641 45.4852 48.5504
|
| 71 |
+
S 35.6213 45.5657 48.4011
|
| 72 |
+
S 35.2768 45.6549 48.3305
|
| 73 |
+
S 35.0347 45.6842 48.1830
|
| 74 |
+
S 34.8678 45.6229 47.9149
|
| 75 |
+
S 34.6914 45.5009 47.6562
|
| 76 |
+
S 34.5138 45.3827 47.4033
|
| 77 |
+
S 34.2602 45.3771 47.2211
|
| 78 |
+
S 34.0158 45.4100 47.0797
|
| 79 |
+
S 33.8826 45.3795 46.9320
|
| 80 |
+
S 33.7450 45.2319 46.8565
|
| 81 |
+
S 33.6310 45.2271 46.7829
|
| 82 |
+
S 33.5521 45.3330 46.6962
|
| 83 |
+
S 33.4988 45.3661 46.5632
|
| 84 |
+
S 33.3946 45.3376 46.4014
|
| 85 |
+
S 33.2397 45.3991 46.2498
|
| 86 |
+
S 33.0658 45.5210 46.1272
|
| 87 |
+
S 32.9189 45.5930 46.1288
|
| 88 |
+
S 32.8073 45.5709 46.1101
|
| 89 |
+
S 32.8121 45.6536 46.0571
|
4cbt_ligand_native_401/MCpath14.xyz
ADDED
|
@@ -0,0 +1,108 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
106
|
| 2 |
+
106
|
| 3 |
+
S 38.4446 45.3969 48.3502
|
| 4 |
+
S 38.5139 45.3935 48.3371
|
| 5 |
+
S 38.5012 45.3901 48.3015
|
| 6 |
+
S 38.5024 45.3223 48.2994
|
| 7 |
+
S 38.4895 45.3020 48.2124
|
| 8 |
+
S 38.4934 45.2576 48.1538
|
| 9 |
+
S 38.4719 45.1391 48.2543
|
| 10 |
+
S 38.4158 45.0771 48.3635
|
| 11 |
+
S 38.4304 45.0842 48.4030
|
| 12 |
+
S 38.4158 45.1523 48.5009
|
| 13 |
+
S 38.3683 45.2938 48.4922
|
| 14 |
+
S 38.4007 45.4084 48.4812
|
| 15 |
+
S 38.3630 45.4901 48.4894
|
| 16 |
+
S 38.2636 45.4288 48.4247
|
| 17 |
+
S 38.3084 45.4331 48.3189
|
| 18 |
+
S 38.4067 45.5244 48.2421
|
| 19 |
+
S 38.4719 45.6393 48.1574
|
| 20 |
+
S 38.4876 45.7644 48.2475
|
| 21 |
+
S 38.5356 45.7367 48.4176
|
| 22 |
+
S 38.6083 45.7541 48.4637
|
| 23 |
+
S 38.5898 45.7873 48.4712
|
| 24 |
+
S 38.5672 45.8366 48.4735
|
| 25 |
+
S 38.5069 45.8015 48.3930
|
| 26 |
+
S 38.4716 45.8120 48.3504
|
| 27 |
+
S 38.5002 45.7157 48.3929
|
| 28 |
+
S 38.6162 45.5893 48.4373
|
| 29 |
+
S 38.6133 45.4941 48.4551
|
| 30 |
+
S 38.5335 45.4602 48.4760
|
| 31 |
+
S 38.4233 45.5535 48.5959
|
| 32 |
+
S 38.4672 45.5320 48.6948
|
| 33 |
+
S 38.4506 45.4626 48.7103
|
| 34 |
+
S 38.4152 45.4422 48.6407
|
| 35 |
+
S 38.4842 45.4538 48.5665
|
| 36 |
+
S 38.5374 45.3603 48.4975
|
| 37 |
+
S 38.5099 45.2585 48.4588
|
| 38 |
+
S 38.4369 45.2412 48.3230
|
| 39 |
+
S 38.4673 45.3205 48.2884
|
| 40 |
+
S 38.5447 45.4340 48.3420
|
| 41 |
+
S 38.6793 45.4880 48.3934
|
| 42 |
+
S 38.7227 45.6244 48.3753
|
| 43 |
+
S 38.6376 45.7204 48.3005
|
| 44 |
+
S 38.6570 45.6970 48.1586
|
| 45 |
+
S 38.6776 45.6257 47.9944
|
| 46 |
+
S 38.5054 45.6320 47.6402
|
| 47 |
+
S 38.2861 45.6413 47.0610
|
| 48 |
+
S 38.1647 45.6681 46.4898
|
| 49 |
+
S 38.1426 45.5916 46.1323
|
| 50 |
+
S 38.1110 45.5603 46.0683
|
| 51 |
+
S 38.0949 45.6536 46.2036
|
| 52 |
+
S 38.1834 45.7053 46.3419
|
| 53 |
+
S 38.3206 45.7056 46.3796
|
| 54 |
+
S 38.4481 45.7240 46.5548
|
| 55 |
+
S 38.5754 45.7507 46.7276
|
| 56 |
+
S 38.6915 45.6287 46.8778
|
| 57 |
+
S 38.7123 45.5437 46.9275
|
| 58 |
+
S 38.5616 45.5288 46.9705
|
| 59 |
+
S 38.4094 45.6425 47.0212
|
| 60 |
+
S 38.4396 45.7575 47.0351
|
| 61 |
+
S 38.5357 45.8192 46.9602
|
| 62 |
+
S 38.7112 45.8453 46.8335
|
| 63 |
+
S 38.7386 45.8517 46.7060
|
| 64 |
+
S 38.6686 45.8276 46.5820
|
| 65 |
+
S 38.5515 45.8370 46.3617
|
| 66 |
+
S 38.3636 45.8286 46.2385
|
| 67 |
+
S 38.2723 45.7944 46.1750
|
| 68 |
+
S 38.1827 45.7796 46.1893
|
| 69 |
+
S 37.9543 45.7907 46.2833
|
| 70 |
+
S 37.5620 45.6753 46.3491
|
| 71 |
+
S 37.1220 45.5836 46.2887
|
| 72 |
+
S 36.6989 45.6310 46.2342
|
| 73 |
+
S 36.4538 45.6502 46.1908
|
| 74 |
+
S 36.1626 45.6317 46.2921
|
| 75 |
+
S 36.1472 45.4977 46.4520
|
| 76 |
+
S 36.2759 45.4514 46.6971
|
| 77 |
+
S 36.3534 45.5233 46.8333
|
| 78 |
+
S 36.3634 45.5651 46.8209
|
| 79 |
+
S 36.3538 45.5878 46.8087
|
| 80 |
+
S 36.2680 45.6697 46.8866
|
| 81 |
+
S 36.2939 45.7028 46.8976
|
| 82 |
+
S 36.3085 45.6898 46.8484
|
| 83 |
+
S 36.2177 45.7491 46.7750
|
| 84 |
+
S 36.0907 45.7719 46.7774
|
| 85 |
+
S 35.9682 45.7764 46.7489
|
| 86 |
+
S 35.7809 45.7458 46.6568
|
| 87 |
+
S 35.5944 45.6411 46.4842
|
| 88 |
+
S 35.3425 45.5803 46.3764
|
| 89 |
+
S 35.1027 45.5755 46.3407
|
| 90 |
+
S 34.9968 45.5502 46.1691
|
| 91 |
+
S 34.8678 45.5695 46.0324
|
| 92 |
+
S 34.7328 45.5902 45.8805
|
| 93 |
+
S 34.5764 45.5464 45.7501
|
| 94 |
+
S 34.4108 45.5079 45.5161
|
| 95 |
+
S 34.3466 45.5228 45.1318
|
| 96 |
+
S 34.2370 45.6297 44.9374
|
| 97 |
+
S 34.1605 45.8988 44.8556
|
| 98 |
+
S 34.2033 45.9131 44.8342
|
| 99 |
+
S 34.2606 45.9566 44.8644
|
| 100 |
+
S 34.3013 45.9961 44.8474
|
| 101 |
+
S 34.2980 45.9715 44.8143
|
| 102 |
+
S 34.3417 46.0067 44.6485
|
| 103 |
+
S 34.2058 45.9855 44.5423
|
| 104 |
+
S 33.9576 45.9637 44.4336
|
| 105 |
+
S 33.7407 46.0082 44.2949
|
| 106 |
+
S 33.4929 45.9641 44.1492
|
| 107 |
+
S 33.2827 45.9826 44.0472
|
| 108 |
+
S 33.1879 45.9788 43.9094
|
4cbt_ligand_native_401/MCpath15.xyz
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
+
S 38.6584 45.6458 48.4339
|
| 4 |
+
S 38.5742 45.6977 48.3361
|
| 5 |
+
S 38.4806 45.7469 48.2116
|
| 6 |
+
S 38.4366 45.7898 48.1816
|
| 7 |
+
S 38.4597 45.8908 48.1811
|
| 8 |
+
S 38.5121 45.8585 48.2310
|
| 9 |
+
S 38.5162 45.7622 48.3975
|
| 10 |
+
S 38.6012 45.6355 48.6215
|
| 11 |
+
S 38.7058 45.6016 48.6888
|
| 12 |
+
S 38.7828 45.5997 48.6608
|
| 13 |
+
S 38.8174 45.5492 48.6295
|
| 14 |
+
S 38.7219 45.5104 48.6254
|
| 15 |
+
S 38.4965 45.4227 48.7039
|
| 16 |
+
S 38.3383 45.3286 48.7985
|
| 17 |
+
S 38.3322 45.2200 48.7222
|
| 18 |
+
S 38.3644 45.1689 48.5265
|
| 19 |
+
S 38.2711 45.1936 48.4062
|
| 20 |
+
S 38.3190 45.1512 48.3753
|
| 21 |
+
S 38.4410 45.0937 48.3503
|
| 22 |
+
S 38.5391 44.9802 48.4002
|
| 23 |
+
S 38.6128 44.8367 48.4169
|
| 24 |
+
S 38.5851 44.7921 48.4477
|
| 25 |
+
S 38.5586 44.7259 48.4743
|
| 26 |
+
S 38.5120 44.6950 48.5080
|
| 27 |
+
S 38.5440 44.6498 48.4912
|
| 28 |
+
S 38.5358 44.5944 48.4050
|
| 29 |
+
S 38.3765 44.5425 48.3574
|
| 30 |
+
S 38.2298 44.3901 48.3696
|
| 31 |
+
S 38.0113 44.3235 48.3755
|
| 32 |
+
S 37.7435 44.2498 48.4228
|
| 33 |
+
S 37.4195 44.2602 48.5237
|
| 34 |
+
S 37.2131 44.2854 48.6173
|
| 35 |
+
S 37.1515 44.3216 48.6233
|
| 36 |
+
S 37.1808 44.4466 48.5448
|
| 37 |
+
S 37.1594 44.4195 48.3914
|
| 38 |
+
S 37.0632 44.4133 48.2365
|
| 39 |
+
S 36.8836 44.4872 48.2482
|
| 40 |
+
S 36.7796 44.6062 48.2041
|
| 41 |
+
S 36.7311 44.5870 48.1407
|
| 42 |
+
S 36.6801 44.5021 48.1404
|
| 43 |
+
S 36.6111 44.4240 48.1710
|
| 44 |
+
S 36.6172 44.4522 48.1543
|
| 45 |
+
S 36.5692 44.5564 48.2486
|
| 46 |
+
S 36.4947 44.6456 48.2338
|
| 47 |
+
S 36.3712 44.6854 48.1471
|
| 48 |
+
S 36.1322 44.6531 48.1011
|
| 49 |
+
S 35.7246 44.5297 48.0760
|
| 50 |
+
S 35.3571 44.3935 47.8338
|
| 51 |
+
S 35.1416 44.3618 47.5469
|
| 52 |
+
S 35.0830 44.4043 47.3109
|
| 53 |
+
S 35.1455 44.4575 47.1229
|
| 54 |
+
S 35.2464 44.4635 47.0912
|
| 55 |
+
S 35.2436 44.5080 47.1613
|
| 56 |
+
S 35.0956 44.5323 47.2641
|
| 57 |
+
S 34.8648 44.6162 47.2558
|
| 58 |
+
S 34.7090 44.6724 47.1166
|
| 59 |
+
S 34.7303 44.7053 46.9655
|
4cbt_ligand_native_401/MCpath16.xyz
ADDED
|
@@ -0,0 +1,175 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
173
|
| 2 |
+
173
|
| 3 |
+
S 38.7657 45.8011 48.4064
|
| 4 |
+
S 38.6099 45.7963 48.4453
|
| 5 |
+
S 38.4676 45.7877 48.3927
|
| 6 |
+
S 38.4613 45.7423 48.2681
|
| 7 |
+
S 38.3925 45.8038 48.2274
|
| 8 |
+
S 38.3247 45.8380 48.2078
|
| 9 |
+
S 38.3173 45.8094 48.2348
|
| 10 |
+
S 38.4646 45.7327 48.2802
|
| 11 |
+
S 38.6154 45.6937 48.3006
|
| 12 |
+
S 38.7000 45.6420 48.3868
|
| 13 |
+
S 38.7147 45.5256 48.4344
|
| 14 |
+
S 38.5831 45.3800 48.3928
|
| 15 |
+
S 38.4628 45.3518 48.3443
|
| 16 |
+
S 38.3508 45.3915 48.4102
|
| 17 |
+
S 38.3166 45.3832 48.4580
|
| 18 |
+
S 38.3647 45.4069 48.3764
|
| 19 |
+
S 38.3712 45.4192 48.2580
|
| 20 |
+
S 38.4106 45.3872 48.1815
|
| 21 |
+
S 38.3222 45.3645 48.1931
|
| 22 |
+
S 38.3000 45.3815 48.3052
|
| 23 |
+
S 38.2891 45.4762 48.4498
|
| 24 |
+
S 38.3543 45.5754 48.5781
|
| 25 |
+
S 38.4173 45.7066 48.5962
|
| 26 |
+
S 38.5823 45.7922 48.5540
|
| 27 |
+
S 38.7108 45.9763 48.5435
|
| 28 |
+
S 38.7595 46.0115 48.6416
|
| 29 |
+
S 38.7122 45.9150 48.7933
|
| 30 |
+
S 38.6821 45.8102 48.8428
|
| 31 |
+
S 38.5830 45.8170 48.7496
|
| 32 |
+
S 38.4711 45.7549 48.6363
|
| 33 |
+
S 38.5285 45.5457 48.6198
|
| 34 |
+
S 38.4955 45.4197 48.5102
|
| 35 |
+
S 38.4195 45.3379 48.4384
|
| 36 |
+
S 38.3839 45.1916 48.3550
|
| 37 |
+
S 38.2928 44.9659 48.3534
|
| 38 |
+
S 38.3114 44.6772 48.3994
|
| 39 |
+
S 38.2651 44.3714 48.5995
|
| 40 |
+
S 38.2700 44.2021 48.6932
|
| 41 |
+
S 38.2739 44.0083 48.7637
|
| 42 |
+
S 38.2592 43.9027 48.7942
|
| 43 |
+
S 38.2618 43.8613 48.7849
|
| 44 |
+
S 38.3342 43.8262 48.6887
|
| 45 |
+
S 38.4631 43.7749 48.5405
|
| 46 |
+
S 38.6968 43.8363 48.5181
|
| 47 |
+
S 38.8942 43.9689 48.5627
|
| 48 |
+
S 38.9919 44.1846 48.6059
|
| 49 |
+
S 38.9206 44.2486 48.6973
|
| 50 |
+
S 38.8301 44.2165 48.6365
|
| 51 |
+
S 38.7389 44.0099 48.6297
|
| 52 |
+
S 38.5335 43.8576 48.5659
|
| 53 |
+
S 38.4568 43.8518 48.4745
|
| 54 |
+
S 38.4343 43.8520 48.3844
|
| 55 |
+
S 38.2715 43.8057 48.3268
|
| 56 |
+
S 38.2414 43.6732 48.3416
|
| 57 |
+
S 38.3920 43.5415 48.3916
|
| 58 |
+
S 38.5134 43.4101 48.4823
|
| 59 |
+
S 38.5427 43.3714 48.4982
|
| 60 |
+
S 38.5145 43.4031 48.3641
|
| 61 |
+
S 38.5892 43.3286 48.2569
|
| 62 |
+
S 38.5534 43.2833 48.2333
|
| 63 |
+
S 38.5725 43.1980 48.1910
|
| 64 |
+
S 38.5674 43.1127 48.1156
|
| 65 |
+
S 38.5059 43.0820 48.0657
|
| 66 |
+
S 38.4650 43.1289 48.0545
|
| 67 |
+
S 38.4837 43.1335 48.0018
|
| 68 |
+
S 38.4355 43.1452 48.0121
|
| 69 |
+
S 38.4548 43.2371 47.9078
|
| 70 |
+
S 38.5411 43.2294 47.6635
|
| 71 |
+
S 38.5652 43.1391 47.3488
|
| 72 |
+
S 38.4987 42.9928 47.1700
|
| 73 |
+
S 38.4458 42.7737 47.0504
|
| 74 |
+
S 38.4225 42.6933 46.8732
|
| 75 |
+
S 38.3629 42.5599 46.8151
|
| 76 |
+
S 38.2714 42.4698 46.8606
|
| 77 |
+
S 38.1481 42.5428 46.8170
|
| 78 |
+
S 38.0701 42.6699 46.7562
|
| 79 |
+
S 37.9684 42.7575 46.7325
|
| 80 |
+
S 37.8050 42.8088 46.7438
|
| 81 |
+
S 37.5916 42.9360 46.7555
|
| 82 |
+
S 37.3705 43.1144 46.7859
|
| 83 |
+
S 37.2817 43.2343 46.6887
|
| 84 |
+
S 37.2182 43.3445 46.5843
|
| 85 |
+
S 37.1733 43.4074 46.4268
|
| 86 |
+
S 37.0896 43.4739 46.3925
|
| 87 |
+
S 37.0354 43.5187 46.4371
|
| 88 |
+
S 36.9737 43.6626 46.4710
|
| 89 |
+
S 36.9387 43.6893 46.5211
|
| 90 |
+
S 36.8462 43.5859 46.5894
|
| 91 |
+
S 36.7211 43.4363 46.6251
|
| 92 |
+
S 36.5959 43.4135 46.6209
|
| 93 |
+
S 36.5486 43.3882 46.5596
|
| 94 |
+
S 36.5018 43.4204 46.5357
|
| 95 |
+
S 36.4514 43.5230 46.5203
|
| 96 |
+
S 36.3754 43.6973 46.4680
|
| 97 |
+
S 36.3005 43.8649 46.4657
|
| 98 |
+
S 36.1766 44.0629 46.4531
|
| 99 |
+
S 36.0882 44.1392 46.4436
|
| 100 |
+
S 36.0852 44.0477 46.4682
|
| 101 |
+
S 36.1119 44.0530 46.5277
|
| 102 |
+
S 35.9885 44.1356 46.5428
|
| 103 |
+
S 35.8562 44.2668 46.4630
|
| 104 |
+
S 35.8391 44.3178 46.4487
|
| 105 |
+
S 35.8860 44.2811 46.4205
|
| 106 |
+
S 35.8497 44.2292 46.4559
|
| 107 |
+
S 35.7438 44.2975 46.5096
|
| 108 |
+
S 35.6852 44.4993 46.4275
|
| 109 |
+
S 35.6191 44.6229 46.3956
|
| 110 |
+
S 35.5008 44.7976 46.4132
|
| 111 |
+
S 35.3647 44.9716 46.4433
|
| 112 |
+
S 35.2312 45.0412 46.6329
|
| 113 |
+
S 35.2189 45.0153 46.7182
|
| 114 |
+
S 35.2119 44.9451 46.8904
|
| 115 |
+
S 35.2532 44.9913 47.0132
|
| 116 |
+
S 35.2478 45.2003 47.0720
|
| 117 |
+
S 35.3776 45.4737 47.2489
|
| 118 |
+
S 35.6107 45.7597 47.5729
|
| 119 |
+
S 35.9581 45.9701 47.8638
|
| 120 |
+
S 36.4035 46.1268 48.0267
|
| 121 |
+
S 36.8391 46.2884 48.1262
|
| 122 |
+
S 37.1385 46.3307 48.3349
|
| 123 |
+
S 37.2675 46.3684 48.4601
|
| 124 |
+
S 37.1885 46.5129 48.4053
|
| 125 |
+
S 37.0629 46.6490 48.3565
|
| 126 |
+
S 36.9836 46.7304 48.2425
|
| 127 |
+
S 36.8685 46.7192 48.1757
|
| 128 |
+
S 36.6809 46.5243 48.1988
|
| 129 |
+
S 36.5168 46.3751 48.4149
|
| 130 |
+
S 36.4293 46.3177 48.4876
|
| 131 |
+
S 36.3731 46.2840 48.4562
|
| 132 |
+
S 36.4089 46.1287 48.5919
|
| 133 |
+
S 36.5095 45.8929 48.6897
|
| 134 |
+
S 36.5204 45.5362 48.6388
|
| 135 |
+
S 36.5121 45.2973 48.6291
|
| 136 |
+
S 36.4676 45.1452 48.5600
|
| 137 |
+
S 36.4470 45.0166 48.4960
|
| 138 |
+
S 36.3412 44.8849 48.5970
|
| 139 |
+
S 36.3539 44.8262 48.8294
|
| 140 |
+
S 36.5242 44.8263 48.9385
|
| 141 |
+
S 36.6965 44.7956 49.0327
|
| 142 |
+
S 36.8924 44.8546 49.1453
|
| 143 |
+
S 37.0954 44.8957 49.2294
|
| 144 |
+
S 37.1776 44.8313 49.2838
|
| 145 |
+
S 37.0876 44.7868 49.4354
|
| 146 |
+
S 37.0170 44.7425 49.4287
|
| 147 |
+
S 36.9395 44.7416 49.3252
|
| 148 |
+
S 36.8128 44.6758 49.2345
|
| 149 |
+
S 36.6950 44.5893 49.1703
|
| 150 |
+
S 36.5408 44.3968 49.1645
|
| 151 |
+
S 36.2719 44.4306 49.1598
|
| 152 |
+
S 35.9851 44.4905 49.1770
|
| 153 |
+
S 35.7660 44.6113 49.1688
|
| 154 |
+
S 35.5963 44.7957 49.1128
|
| 155 |
+
S 35.5105 44.8395 49.1334
|
| 156 |
+
S 35.3391 44.7468 49.0846
|
| 157 |
+
S 35.1235 44.5618 49.0858
|
| 158 |
+
S 34.9830 44.4498 49.0271
|
| 159 |
+
S 34.8326 44.4043 48.8719
|
| 160 |
+
S 34.6923 44.2867 48.6662
|
| 161 |
+
S 34.5999 44.1658 48.6009
|
| 162 |
+
S 34.4885 44.1800 48.5705
|
| 163 |
+
S 34.4311 44.1715 48.5067
|
| 164 |
+
S 34.4078 44.2277 48.4578
|
| 165 |
+
S 34.2626 44.3865 48.5089
|
| 166 |
+
S 34.0589 44.4194 48.5063
|
| 167 |
+
S 33.8820 44.3587 48.3575
|
| 168 |
+
S 33.7934 44.2951 48.2171
|
| 169 |
+
S 33.7194 44.2721 48.1466
|
| 170 |
+
S 33.6645 44.3012 48.1208
|
| 171 |
+
S 33.4919 44.3401 48.1733
|
| 172 |
+
S 33.2648 44.2834 48.2361
|
| 173 |
+
S 33.1157 44.2361 48.2030
|
| 174 |
+
S 32.9988 44.2126 48.1322
|
| 175 |
+
S 32.8684 44.1878 47.9438
|
4cbt_ligand_native_401/MCpath17.xyz
ADDED
|
@@ -0,0 +1,278 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
276
|
| 2 |
+
276
|
| 3 |
+
S 38.6562 45.3970 48.3761
|
| 4 |
+
S 38.4834 45.4353 48.3011
|
| 5 |
+
S 38.3817 45.4298 48.3140
|
| 6 |
+
S 38.3330 45.4717 48.3734
|
| 7 |
+
S 38.3790 45.5150 48.3892
|
| 8 |
+
S 38.4252 45.6492 48.4594
|
| 9 |
+
S 38.5453 45.7986 48.5784
|
| 10 |
+
S 38.6603 45.8357 48.6382
|
| 11 |
+
S 38.7155 45.7609 48.5309
|
| 12 |
+
S 38.7098 45.7013 48.4691
|
| 13 |
+
S 38.5780 45.6594 48.4171
|
| 14 |
+
S 38.5030 45.5554 48.3842
|
| 15 |
+
S 38.5454 45.5976 48.3550
|
| 16 |
+
S 38.5595 45.7173 48.2783
|
| 17 |
+
S 38.6166 45.7375 48.2589
|
| 18 |
+
S 38.6896 45.7238 48.3203
|
| 19 |
+
S 38.6657 45.7036 48.4388
|
| 20 |
+
S 38.6774 45.8182 48.4966
|
| 21 |
+
S 38.5922 45.7632 48.5646
|
| 22 |
+
S 38.5249 45.5986 48.6323
|
| 23 |
+
S 38.5054 45.5703 48.6707
|
| 24 |
+
S 38.5216 45.6439 48.7061
|
| 25 |
+
S 38.4733 45.7313 48.7397
|
| 26 |
+
S 38.4395 45.6876 48.7900
|
| 27 |
+
S 38.3933 45.6985 48.7615
|
| 28 |
+
S 38.3847 45.7736 48.5970
|
| 29 |
+
S 38.4563 45.6904 48.3969
|
| 30 |
+
S 38.4639 45.6492 48.1747
|
| 31 |
+
S 38.4182 45.6683 48.0072
|
| 32 |
+
S 38.3883 45.6487 47.7606
|
| 33 |
+
S 38.3819 45.6567 47.4937
|
| 34 |
+
S 38.3188 45.6449 47.2611
|
| 35 |
+
S 38.2620 45.5267 47.0472
|
| 36 |
+
S 38.2323 45.5214 46.9401
|
| 37 |
+
S 38.2927 45.6120 46.8630
|
| 38 |
+
S 38.4082 45.7586 46.9035
|
| 39 |
+
S 38.4835 45.8835 47.0036
|
| 40 |
+
S 38.5367 45.9403 47.0800
|
| 41 |
+
S 38.4922 45.9596 47.0674
|
| 42 |
+
S 38.5615 45.8096 46.8678
|
| 43 |
+
S 38.5494 45.6272 46.7422
|
| 44 |
+
S 38.4456 45.5934 46.6494
|
| 45 |
+
S 38.3498 45.6242 46.5634
|
| 46 |
+
S 38.1894 45.7104 46.5236
|
| 47 |
+
S 38.2023 45.6541 46.4435
|
| 48 |
+
S 38.1615 45.6062 46.3497
|
| 49 |
+
S 38.2103 45.5826 46.2616
|
| 50 |
+
S 38.2552 45.5650 46.2307
|
| 51 |
+
S 38.3623 45.5657 46.2701
|
| 52 |
+
S 38.3748 45.6257 46.2998
|
| 53 |
+
S 38.3764 45.6348 46.3029
|
| 54 |
+
S 38.3475 45.6340 46.3045
|
| 55 |
+
S 38.2384 45.5913 46.3315
|
| 56 |
+
S 38.1817 45.5021 46.3402
|
| 57 |
+
S 38.2584 45.4442 46.3440
|
| 58 |
+
S 38.3908 45.4724 46.3523
|
| 59 |
+
S 38.4802 45.5026 46.3978
|
| 60 |
+
S 38.5332 45.5697 46.4086
|
| 61 |
+
S 38.6385 45.6635 46.4200
|
| 62 |
+
S 38.7399 45.7593 46.4578
|
| 63 |
+
S 38.9504 45.6936 46.5143
|
| 64 |
+
S 39.0818 45.5837 46.6498
|
| 65 |
+
S 39.1301 45.4807 46.7343
|
| 66 |
+
S 39.0900 45.3667 46.7792
|
| 67 |
+
S 39.0564 45.2860 46.6521
|
| 68 |
+
S 39.0190 45.2802 46.4100
|
| 69 |
+
S 38.9701 45.3371 46.1626
|
| 70 |
+
S 38.8792 45.4930 45.9219
|
| 71 |
+
S 38.7382 45.6578 45.6231
|
| 72 |
+
S 38.4698 45.6307 45.4432
|
| 73 |
+
S 38.2909 45.5759 45.2501
|
| 74 |
+
S 38.2025 45.5874 45.0664
|
| 75 |
+
S 38.1459 45.5981 44.9886
|
| 76 |
+
S 38.1239 45.5806 45.0440
|
| 77 |
+
S 38.2111 45.5711 45.1489
|
| 78 |
+
S 38.3706 45.5337 45.1407
|
| 79 |
+
S 38.5166 45.4929 45.0243
|
| 80 |
+
S 38.5855 45.3923 44.9955
|
| 81 |
+
S 38.6177 45.2731 44.9978
|
| 82 |
+
S 38.6090 45.2030 45.0453
|
| 83 |
+
S 38.6804 45.1896 45.1601
|
| 84 |
+
S 38.8206 45.3348 45.2358
|
| 85 |
+
S 38.7766 45.4601 45.2564
|
| 86 |
+
S 38.5984 45.5432 45.2342
|
| 87 |
+
S 38.3974 45.6161 45.1244
|
| 88 |
+
S 38.2409 45.7119 45.1244
|
| 89 |
+
S 38.2454 45.7682 45.1859
|
| 90 |
+
S 38.3386 45.7466 45.1224
|
| 91 |
+
S 38.4266 45.6621 45.0186
|
| 92 |
+
S 38.4436 45.5568 44.8469
|
| 93 |
+
S 38.3699 45.3984 44.7572
|
| 94 |
+
S 38.3150 45.3185 44.6757
|
| 95 |
+
S 38.2257 45.3730 44.5960
|
| 96 |
+
S 38.1463 45.3822 44.4742
|
| 97 |
+
S 37.9146 45.4080 44.3976
|
| 98 |
+
S 37.4774 45.5322 44.3237
|
| 99 |
+
S 36.9230 45.5918 44.0846
|
| 100 |
+
S 36.4456 45.5756 43.8130
|
| 101 |
+
S 36.0204 45.5316 43.7021
|
| 102 |
+
S 35.7731 45.3770 43.7809
|
| 103 |
+
S 35.6838 45.2760 43.8138
|
| 104 |
+
S 35.5552 45.2848 44.0273
|
| 105 |
+
S 35.4729 45.3113 44.2020
|
| 106 |
+
S 35.3625 45.3401 44.4017
|
| 107 |
+
S 35.3557 45.4138 44.5381
|
| 108 |
+
S 35.4944 45.5035 44.6002
|
| 109 |
+
S 35.6530 45.5678 44.6482
|
| 110 |
+
S 35.7846 45.6422 44.6901
|
| 111 |
+
S 35.8238 45.7108 44.7051
|
| 112 |
+
S 35.8337 45.7393 44.7723
|
| 113 |
+
S 35.9158 45.7540 44.7810
|
| 114 |
+
S 35.8909 45.7485 44.7897
|
| 115 |
+
S 35.8546 45.7810 44.7622
|
| 116 |
+
S 35.7799 45.8740 44.7055
|
| 117 |
+
S 35.7258 45.8997 44.6575
|
| 118 |
+
S 35.6985 45.8348 44.6784
|
| 119 |
+
S 35.5993 45.8120 44.7308
|
| 120 |
+
S 35.4652 45.7660 44.8037
|
| 121 |
+
S 35.3811 45.7210 44.9391
|
| 122 |
+
S 35.3842 45.6625 45.0433
|
| 123 |
+
S 35.3316 45.7533 45.1908
|
| 124 |
+
S 35.2936 45.8480 45.4143
|
| 125 |
+
S 35.2982 45.7766 45.6212
|
| 126 |
+
S 35.2495 45.6660 45.8629
|
| 127 |
+
S 35.1520 45.7076 46.1077
|
| 128 |
+
S 35.0737 45.7798 46.2672
|
| 129 |
+
S 35.1406 45.8235 46.2075
|
| 130 |
+
S 35.2376 45.8033 46.1615
|
| 131 |
+
S 35.3697 45.6617 46.1625
|
| 132 |
+
S 35.5040 45.5824 46.1687
|
| 133 |
+
S 35.5778 45.5504 46.2417
|
| 134 |
+
S 35.5523 45.4188 46.2556
|
| 135 |
+
S 35.5412 45.4372 46.2924
|
| 136 |
+
S 35.7032 45.3374 46.2749
|
| 137 |
+
S 35.8762 45.2730 46.4491
|
| 138 |
+
S 36.0377 45.2506 46.7455
|
| 139 |
+
S 36.1034 45.2392 46.9582
|
| 140 |
+
S 36.1934 45.2650 47.1080
|
| 141 |
+
S 36.2133 45.2745 47.1410
|
| 142 |
+
S 36.1813 45.3117 47.1422
|
| 143 |
+
S 36.2068 45.5174 47.1204
|
| 144 |
+
S 36.2007 45.6456 47.0910
|
| 145 |
+
S 36.1296 45.6202 46.9839
|
| 146 |
+
S 36.0939 45.4927 46.8483
|
| 147 |
+
S 36.0854 45.3634 46.8447
|
| 148 |
+
S 35.9956 45.2837 46.8936
|
| 149 |
+
S 35.9532 45.2633 46.9313
|
| 150 |
+
S 35.9520 45.2930 46.9742
|
| 151 |
+
S 35.9970 45.3585 47.0502
|
| 152 |
+
S 35.9406 45.3907 47.2118
|
| 153 |
+
S 35.8538 45.3922 47.4542
|
| 154 |
+
S 35.8200 45.3231 47.6323
|
| 155 |
+
S 35.8840 45.2489 47.7937
|
| 156 |
+
S 36.0674 45.2555 47.8780
|
| 157 |
+
S 36.2254 45.2847 47.9751
|
| 158 |
+
S 36.3584 45.3916 48.0769
|
| 159 |
+
S 36.4066 45.4502 48.1112
|
| 160 |
+
S 36.3818 45.5740 48.0776
|
| 161 |
+
S 36.3523 45.6011 48.1095
|
| 162 |
+
S 36.3376 45.5997 48.2071
|
| 163 |
+
S 36.2953 45.6243 48.3995
|
| 164 |
+
S 36.2652 45.6792 48.6443
|
| 165 |
+
S 36.3255 45.7240 48.7995
|
| 166 |
+
S 36.4067 45.8348 48.8184
|
| 167 |
+
S 36.5070 45.9842 48.8102
|
| 168 |
+
S 36.5769 46.0773 48.7002
|
| 169 |
+
S 36.5951 46.1714 48.5634
|
| 170 |
+
S 36.6723 46.4207 48.4153
|
| 171 |
+
S 36.7685 46.7098 48.4165
|
| 172 |
+
S 36.9026 46.9003 48.4763
|
| 173 |
+
S 37.0337 46.9674 48.4840
|
| 174 |
+
S 37.1622 47.0368 48.4727
|
| 175 |
+
S 37.2242 47.1143 48.5176
|
| 176 |
+
S 37.2714 47.1176 48.5677
|
| 177 |
+
S 37.4584 47.1750 48.5903
|
| 178 |
+
S 37.6766 47.3257 48.6735
|
| 179 |
+
S 37.9276 47.4297 48.6845
|
| 180 |
+
S 38.0970 47.4621 48.6181
|
| 181 |
+
S 38.2029 47.5201 48.4563
|
| 182 |
+
S 38.3745 47.5956 48.3520
|
| 183 |
+
S 38.4918 47.6206 48.5397
|
| 184 |
+
S 38.5639 47.5951 48.7221
|
| 185 |
+
S 38.5998 47.5165 48.7855
|
| 186 |
+
S 38.6688 47.4958 48.7044
|
| 187 |
+
S 38.7767 47.4890 48.5625
|
| 188 |
+
S 38.8444 47.5891 48.5458
|
| 189 |
+
S 38.7984 47.5811 48.6075
|
| 190 |
+
S 38.7645 47.5333 48.6142
|
| 191 |
+
S 38.6949 47.6027 48.4922
|
| 192 |
+
S 38.5832 47.6196 48.4639
|
| 193 |
+
S 38.4624 47.6335 48.5927
|
| 194 |
+
S 38.4045 47.5836 48.6597
|
| 195 |
+
S 38.4259 47.4918 48.6465
|
| 196 |
+
S 38.5031 47.4409 48.6533
|
| 197 |
+
S 38.4966 47.4383 48.6651
|
| 198 |
+
S 38.4839 47.5316 48.6255
|
| 199 |
+
S 38.4619 47.7260 48.5801
|
| 200 |
+
S 38.3597 47.7467 48.6065
|
| 201 |
+
S 38.2029 47.6298 48.7232
|
| 202 |
+
S 38.1597 47.6268 48.7392
|
| 203 |
+
S 38.2308 47.6584 48.6633
|
| 204 |
+
S 38.3430 47.5996 48.6073
|
| 205 |
+
S 38.4096 47.5332 48.6036
|
| 206 |
+
S 38.3786 47.5153 48.6790
|
| 207 |
+
S 38.3575 47.3946 48.6828
|
| 208 |
+
S 38.4203 47.3273 48.6301
|
| 209 |
+
S 38.5233 47.3219 48.5671
|
| 210 |
+
S 38.5219 47.3293 48.5395
|
| 211 |
+
S 38.4899 47.3398 48.6267
|
| 212 |
+
S 38.4348 47.4001 48.6451
|
| 213 |
+
S 38.4932 47.5245 48.6613
|
| 214 |
+
S 38.5771 47.4924 48.7384
|
| 215 |
+
S 38.6013 47.5519 48.7254
|
| 216 |
+
S 38.6467 47.5259 48.6155
|
| 217 |
+
S 38.5953 47.4711 48.5707
|
| 218 |
+
S 38.4176 47.5074 48.4656
|
| 219 |
+
S 38.3314 47.5731 48.4241
|
| 220 |
+
S 38.4336 47.6528 48.4530
|
| 221 |
+
S 38.5424 47.7273 48.5267
|
| 222 |
+
S 38.5787 47.7230 48.6386
|
| 223 |
+
S 38.4999 47.7564 48.5919
|
| 224 |
+
S 38.3925 47.8266 48.4993
|
| 225 |
+
S 38.4198 47.9382 48.4366
|
| 226 |
+
S 38.4775 47.9495 48.4471
|
| 227 |
+
S 38.4674 47.8862 48.4335
|
| 228 |
+
S 38.5176 47.7482 48.4473
|
| 229 |
+
S 38.5834 47.5873 48.5912
|
| 230 |
+
S 38.6074 47.5004 48.7777
|
| 231 |
+
S 38.6546 47.4441 48.8947
|
| 232 |
+
S 38.7612 47.4553 48.7932
|
| 233 |
+
S 38.6932 47.4121 48.6260
|
| 234 |
+
S 38.5974 47.3997 48.4465
|
| 235 |
+
S 38.4338 47.3501 48.3465
|
| 236 |
+
S 38.2068 47.4490 48.3351
|
| 237 |
+
S 37.8474 47.5477 48.4566
|
| 238 |
+
S 36.9674 47.6624 48.5750
|
| 239 |
+
S 36.1668 47.7702 48.4303
|
| 240 |
+
S 35.5894 47.7739 48.2211
|
| 241 |
+
S 35.1490 47.7056 48.0702
|
| 242 |
+
S 34.8627 47.7451 47.8859
|
| 243 |
+
S 34.6260 47.5924 47.7944
|
| 244 |
+
S 34.4281 47.4877 47.7136
|
| 245 |
+
S 34.2283 47.5303 47.5452
|
| 246 |
+
S 34.1020 47.4703 47.3968
|
| 247 |
+
S 34.0989 47.3698 47.4130
|
| 248 |
+
S 34.1508 47.1952 47.5332
|
| 249 |
+
S 34.1679 47.0385 47.6737
|
| 250 |
+
S 34.1509 47.0004 47.6849
|
| 251 |
+
S 34.0449 46.9605 47.6077
|
| 252 |
+
S 33.9154 46.8479 47.7101
|
| 253 |
+
S 33.7662 46.8704 47.7689
|
| 254 |
+
S 33.6973 46.7644 47.6898
|
| 255 |
+
S 33.6035 46.6615 47.4671
|
| 256 |
+
S 33.4999 46.6020 47.2835
|
| 257 |
+
S 33.3863 46.4117 47.2314
|
| 258 |
+
S 33.3043 46.2431 47.3340
|
| 259 |
+
S 33.2533 46.1709 47.3354
|
| 260 |
+
S 33.0871 46.1902 47.2361
|
| 261 |
+
S 32.8851 46.1650 47.2084
|
| 262 |
+
S 32.7643 46.0306 47.1735
|
| 263 |
+
S 32.6986 45.8083 47.0087
|
| 264 |
+
S 32.5136 45.7053 46.8443
|
| 265 |
+
S 32.3789 45.7091 46.7723
|
| 266 |
+
S 32.4214 45.6398 46.6865
|
| 267 |
+
S 32.4742 45.5411 46.5859
|
| 268 |
+
S 32.4634 45.5265 46.4870
|
| 269 |
+
S 32.4475 45.4738 46.4696
|
| 270 |
+
S 32.3723 45.4706 46.4414
|
| 271 |
+
S 32.3109 45.5152 46.3706
|
| 272 |
+
S 32.3217 45.5016 46.4277
|
| 273 |
+
S 32.3582 45.4268 46.4435
|
| 274 |
+
S 32.3624 45.3530 46.3851
|
| 275 |
+
S 32.3160 45.3890 46.2723
|
| 276 |
+
S 32.2848 45.4970 46.2968
|
| 277 |
+
S 32.2908 45.5221 46.4019
|
| 278 |
+
S 32.2572 45.5345 46.3907
|
4cbt_ligand_native_401/MCpath18.xyz
ADDED
|
@@ -0,0 +1,161 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
159
|
| 2 |
+
159
|
| 3 |
+
S 38.6313 45.3077 48.3667
|
| 4 |
+
S 38.6218 45.3955 48.5044
|
| 5 |
+
S 38.6377 45.3570 48.5478
|
| 6 |
+
S 38.5159 45.2673 48.4794
|
| 7 |
+
S 38.3811 45.2036 48.3930
|
| 8 |
+
S 38.4063 45.1645 48.3677
|
| 9 |
+
S 38.5363 45.1875 48.3913
|
| 10 |
+
S 38.5673 45.2344 48.4818
|
| 11 |
+
S 38.6967 45.1175 48.5016
|
| 12 |
+
S 38.8209 45.0617 48.4048
|
| 13 |
+
S 38.9182 45.0749 48.3017
|
| 14 |
+
S 38.7976 45.1427 48.3480
|
| 15 |
+
S 38.7384 45.3063 48.4238
|
| 16 |
+
S 38.7303 45.4581 48.4879
|
| 17 |
+
S 38.7891 45.6216 48.4364
|
| 18 |
+
S 38.8780 45.7460 48.3253
|
| 19 |
+
S 38.8923 45.7867 48.2550
|
| 20 |
+
S 38.7707 45.7925 48.2305
|
| 21 |
+
S 38.6354 45.8108 48.2861
|
| 22 |
+
S 38.5317 45.8370 48.2099
|
| 23 |
+
S 38.4479 45.8847 48.1115
|
| 24 |
+
S 38.3395 45.9243 48.1703
|
| 25 |
+
S 38.3050 45.8681 48.2584
|
| 26 |
+
S 38.2576 45.7586 48.4563
|
| 27 |
+
S 38.2341 45.7666 48.5634
|
| 28 |
+
S 38.3415 45.7318 48.5963
|
| 29 |
+
S 38.5187 45.7152 48.6687
|
| 30 |
+
S 38.6905 45.6842 48.7685
|
| 31 |
+
S 38.7432 45.6362 48.8477
|
| 32 |
+
S 38.6118 45.6319 48.7890
|
| 33 |
+
S 38.5271 45.5784 48.5723
|
| 34 |
+
S 38.3898 45.6248 48.3293
|
| 35 |
+
S 38.3539 45.6197 48.2429
|
| 36 |
+
S 38.3505 45.4156 48.2574
|
| 37 |
+
S 38.3394 45.2321 48.3802
|
| 38 |
+
S 38.3096 45.2133 48.5600
|
| 39 |
+
S 38.4275 45.2624 48.5668
|
| 40 |
+
S 38.5972 45.3624 48.5361
|
| 41 |
+
S 38.6534 45.5453 48.5048
|
| 42 |
+
S 38.6729 45.6251 48.5656
|
| 43 |
+
S 38.6264 45.6495 48.6486
|
| 44 |
+
S 38.5978 45.7631 48.6377
|
| 45 |
+
S 38.6014 45.8477 48.5142
|
| 46 |
+
S 38.5705 45.8539 48.3964
|
| 47 |
+
S 38.5804 45.7826 48.3453
|
| 48 |
+
S 38.5696 45.7586 48.3467
|
| 49 |
+
S 38.6374 45.7067 48.3670
|
| 50 |
+
S 38.6278 45.6485 48.4768
|
| 51 |
+
S 38.6081 45.5760 48.5277
|
| 52 |
+
S 38.5798 45.5409 48.4956
|
| 53 |
+
S 38.5702 45.5004 48.4566
|
| 54 |
+
S 38.5348 45.4389 48.4521
|
| 55 |
+
S 38.4344 45.4564 48.4275
|
| 56 |
+
S 38.3805 45.4975 48.3460
|
| 57 |
+
S 38.3135 45.5519 48.3033
|
| 58 |
+
S 38.3057 45.5294 48.3508
|
| 59 |
+
S 38.3992 45.5112 48.4279
|
| 60 |
+
S 38.5186 45.4688 48.4342
|
| 61 |
+
S 38.5705 45.3865 48.4597
|
| 62 |
+
S 38.5496 45.3114 48.5033
|
| 63 |
+
S 38.4693 45.2390 48.5566
|
| 64 |
+
S 38.3597 45.2388 48.6205
|
| 65 |
+
S 38.3728 45.3244 48.6587
|
| 66 |
+
S 38.5416 45.4445 48.6474
|
| 67 |
+
S 38.6815 45.4934 48.5921
|
| 68 |
+
S 38.7849 45.4224 48.4567
|
| 69 |
+
S 38.7606 45.4050 48.3071
|
| 70 |
+
S 38.6134 45.4938 48.2113
|
| 71 |
+
S 38.5571 45.5594 48.2104
|
| 72 |
+
S 38.6173 45.6166 48.3039
|
| 73 |
+
S 38.5435 45.5725 48.3918
|
| 74 |
+
S 38.4011 45.5481 48.4758
|
| 75 |
+
S 38.2911 45.5680 48.5002
|
| 76 |
+
S 38.2573 45.5607 48.5728
|
| 77 |
+
S 38.3110 45.4925 48.6285
|
| 78 |
+
S 38.3640 45.4406 48.6145
|
| 79 |
+
S 38.3983 45.3184 48.6449
|
| 80 |
+
S 38.3699 45.2152 48.5983
|
| 81 |
+
S 38.1889 45.1719 48.6043
|
| 82 |
+
S 37.6449 45.2020 48.5704
|
| 83 |
+
S 36.6627 45.2098 48.3704
|
| 84 |
+
S 35.9419 45.1745 48.0068
|
| 85 |
+
S 35.6765 45.1247 47.5309
|
| 86 |
+
S 35.5123 45.1019 47.3418
|
| 87 |
+
S 35.5159 45.0986 47.2018
|
| 88 |
+
S 35.5520 44.9827 47.1563
|
| 89 |
+
S 35.4948 44.7385 47.1398
|
| 90 |
+
S 35.3669 44.6741 47.1840
|
| 91 |
+
S 35.1887 44.6585 47.2216
|
| 92 |
+
S 35.0581 44.7010 47.2102
|
| 93 |
+
S 35.0125 44.6948 47.2291
|
| 94 |
+
S 35.1265 44.7674 47.1775
|
| 95 |
+
S 35.2900 44.7639 47.1292
|
| 96 |
+
S 35.4905 44.6827 47.0801
|
| 97 |
+
S 35.7223 44.6334 47.0638
|
| 98 |
+
S 35.9527 44.6921 46.9927
|
| 99 |
+
S 36.2963 44.7844 46.9363
|
| 100 |
+
S 36.5938 44.9957 47.1434
|
| 101 |
+
S 36.9424 45.0925 47.4161
|
| 102 |
+
S 37.2701 45.1800 47.5124
|
| 103 |
+
S 37.1317 45.3151 47.2559
|
| 104 |
+
S 36.9110 45.5050 46.9489
|
| 105 |
+
S 36.8198 45.6458 46.7435
|
| 106 |
+
S 36.8314 45.8094 46.5742
|
| 107 |
+
S 36.8633 46.0268 46.5474
|
| 108 |
+
S 36.9781 46.2076 46.6017
|
| 109 |
+
S 37.1192 46.3602 46.6053
|
| 110 |
+
S 37.2744 46.5481 46.6603
|
| 111 |
+
S 37.4719 46.8031 46.7265
|
| 112 |
+
S 37.6519 47.1232 46.7763
|
| 113 |
+
S 37.8050 47.3858 46.8827
|
| 114 |
+
S 37.8334 47.2879 46.9961
|
| 115 |
+
S 37.8377 47.1656 47.0549
|
| 116 |
+
S 37.8016 47.1407 47.0469
|
| 117 |
+
S 37.7482 47.0382 47.0143
|
| 118 |
+
S 37.7719 46.9224 46.8398
|
| 119 |
+
S 37.7401 46.8230 46.6784
|
| 120 |
+
S 37.6324 46.6998 46.6582
|
| 121 |
+
S 37.5061 46.6189 46.6251
|
| 122 |
+
S 37.4181 46.6196 46.4886
|
| 123 |
+
S 37.3853 46.6539 46.3870
|
| 124 |
+
S 37.4622 46.6959 46.3449
|
| 125 |
+
S 37.6210 46.7466 46.2629
|
| 126 |
+
S 37.7226 46.7442 46.1990
|
| 127 |
+
S 37.6969 46.7070 46.2874
|
| 128 |
+
S 37.6701 46.6270 46.3401
|
| 129 |
+
S 37.6264 46.5516 46.2834
|
| 130 |
+
S 37.5316 46.4935 46.2635
|
| 131 |
+
S 37.3445 46.4742 46.3081
|
| 132 |
+
S 37.2488 46.3525 46.2837
|
| 133 |
+
S 37.1675 46.3350 46.2972
|
| 134 |
+
S 36.9992 46.5858 46.4209
|
| 135 |
+
S 36.7889 46.6822 46.5353
|
| 136 |
+
S 36.4210 46.7249 46.6467
|
| 137 |
+
S 36.1031 46.7577 46.6802
|
| 138 |
+
S 35.9035 46.7037 46.6596
|
| 139 |
+
S 35.7453 46.6153 46.7403
|
| 140 |
+
S 35.6639 46.5502 46.7490
|
| 141 |
+
S 35.6631 46.5826 46.5896
|
| 142 |
+
S 35.6904 46.7077 46.3084
|
| 143 |
+
S 35.7065 46.8067 46.0994
|
| 144 |
+
S 35.7635 46.8553 45.9320
|
| 145 |
+
S 35.7804 46.7714 45.8751
|
| 146 |
+
S 35.7671 46.5872 45.8139
|
| 147 |
+
S 35.7513 46.4022 45.6900
|
| 148 |
+
S 35.6365 46.3146 45.5906
|
| 149 |
+
S 35.4210 46.2591 45.5439
|
| 150 |
+
S 35.2129 46.1467 45.3489
|
| 151 |
+
S 35.0060 46.0510 45.0985
|
| 152 |
+
S 34.8973 46.0490 44.9870
|
| 153 |
+
S 34.8673 46.0166 45.0105
|
| 154 |
+
S 34.8895 45.8293 45.0189
|
| 155 |
+
S 34.9971 45.6683 45.0583
|
| 156 |
+
S 35.1153 45.4907 45.0555
|
| 157 |
+
S 35.1309 45.3864 45.1938
|
| 158 |
+
S 35.1343 45.3458 45.2800
|
| 159 |
+
S 35.1354 45.2990 45.3782
|
| 160 |
+
S 35.1210 45.1437 45.5475
|
| 161 |
+
S 35.1237 45.0102 45.7289
|
4cbt_ligand_native_401/MCpath19.xyz
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
+
S 38.6219 45.4277 48.2180
|
| 4 |
+
S 38.6170 45.4640 48.1949
|
| 5 |
+
S 38.5648 45.5243 48.2137
|
| 6 |
+
S 38.5716 45.5268 48.2705
|
| 7 |
+
S 38.6435 45.5620 48.2836
|
| 8 |
+
S 38.7221 45.7076 48.3657
|
| 9 |
+
S 38.7608 45.7145 48.3751
|
| 10 |
+
S 38.6816 45.6708 48.2908
|
| 11 |
+
S 38.6450 45.6865 48.2735
|
| 12 |
+
S 38.7179 45.5397 48.4552
|
| 13 |
+
S 38.7095 45.4636 48.5928
|
| 14 |
+
S 38.6161 45.4903 48.6047
|
| 15 |
+
S 38.6153 45.5011 48.4935
|
| 16 |
+
S 38.6151 45.4730 48.4017
|
| 17 |
+
S 38.5801 45.3443 48.3404
|
| 18 |
+
S 38.5793 45.2351 48.2584
|
| 19 |
+
S 38.5207 45.3267 48.2791
|
| 20 |
+
S 38.4326 45.4615 48.3077
|
| 21 |
+
S 38.4386 45.5406 48.4065
|
| 22 |
+
S 38.5443 45.6262 48.4783
|
| 23 |
+
S 38.6727 45.5848 48.5391
|
| 24 |
+
S 38.7923 45.4973 48.7285
|
| 25 |
+
S 38.7224 45.5414 48.8042
|
| 26 |
+
S 38.5526 45.5871 48.7131
|
| 27 |
+
S 38.3772 45.6865 48.6307
|
| 28 |
+
S 38.3069 45.7020 48.5910
|
| 29 |
+
S 38.2839 45.5869 48.4715
|
| 30 |
+
S 38.2835 45.4118 48.3447
|
| 31 |
+
S 38.2992 45.3252 48.2205
|
| 32 |
+
S 38.4785 45.2568 48.2095
|
| 33 |
+
S 38.5435 45.2864 48.3169
|
| 34 |
+
S 38.6067 45.4544 48.4333
|
| 35 |
+
S 38.5323 45.5581 48.4781
|
| 36 |
+
S 38.4394 45.5374 48.5537
|
| 37 |
+
S 38.4138 45.3930 48.6850
|
| 38 |
+
S 38.4337 45.1639 48.7397
|
| 39 |
+
S 38.4488 45.0051 48.6142
|
| 40 |
+
S 38.5102 44.8120 48.4692
|
| 41 |
+
S 38.5403 44.6400 48.3224
|
| 42 |
+
S 38.4778 44.3611 48.3175
|
| 43 |
+
S 38.4586 44.0711 48.3612
|
| 44 |
+
S 38.4924 43.9289 48.4604
|
| 45 |
+
S 38.6385 43.8821 48.4940
|
| 46 |
+
S 38.7346 43.8495 48.5551
|
| 47 |
+
S 38.6990 43.9138 48.6051
|
| 48 |
+
S 38.8211 43.9935 48.5548
|
| 49 |
+
S 38.7560 44.0593 48.5279
|
| 50 |
+
S 38.6978 44.0082 48.5467
|
| 51 |
+
S 38.5809 43.8611 48.4798
|
| 52 |
+
S 38.5684 43.7536 48.3410
|
| 53 |
+
S 38.5887 43.6629 48.3400
|
| 54 |
+
S 38.5257 43.5607 48.4131
|
| 55 |
+
S 38.4685 43.4667 48.4459
|
| 56 |
+
S 38.4145 43.4748 48.5654
|
| 57 |
+
S 38.4190 43.3654 48.6520
|
| 58 |
+
S 38.4576 43.2535 48.6747
|
| 59 |
+
S 38.3891 43.2588 48.7333
|
| 60 |
+
S 38.3500 43.2734 48.8167
|
| 61 |
+
S 38.4424 43.2878 48.7977
|
| 62 |
+
S 38.5552 43.3393 48.6494
|
| 63 |
+
S 38.5854 43.4352 48.5546
|
| 64 |
+
S 38.6086 43.4626 48.4540
|
| 65 |
+
S 38.7374 43.4102 48.3607
|
| 66 |
+
S 38.7624 43.3523 48.3134
|
| 67 |
+
S 38.7330 43.2868 48.3152
|
| 68 |
+
S 38.7010 43.2013 48.3571
|
| 69 |
+
S 38.6382 43.1280 48.4723
|
| 70 |
+
S 38.6122 43.0509 48.5227
|
| 71 |
+
S 38.6775 42.9664 48.5638
|
| 72 |
+
S 38.7266 42.9065 48.5522
|
| 73 |
+
S 38.7387 42.8277 48.4037
|
| 74 |
+
S 38.6596 42.7132 48.2905
|
| 75 |
+
S 38.5130 42.5593 48.2510
|
| 76 |
+
S 38.3994 42.3561 48.2742
|
| 77 |
+
S 38.2546 42.1574 48.3139
|
| 78 |
+
S 38.1303 42.0670 48.3783
|
| 79 |
+
S 37.9424 42.2069 48.3756
|
| 80 |
+
S 37.6113 42.4022 48.3595
|
| 81 |
+
S 37.2144 42.3991 48.1901
|
| 82 |
+
S 36.8680 42.2807 47.9632
|
| 83 |
+
S 36.6739 42.3411 47.7735
|
| 84 |
+
S 36.4903 42.5852 47.5537
|
| 85 |
+
S 36.4103 42.7210 47.3456
|
| 86 |
+
S 36.3385 42.7467 47.1535
|
| 87 |
+
S 36.2564 42.7795 46.9397
|
| 88 |
+
S 36.2029 42.8532 46.7838
|
| 89 |
+
S 36.1819 42.8956 46.6409
|
| 90 |
+
S 36.2105 42.9992 46.5672
|
| 91 |
+
S 36.0915 43.1491 46.5961
|
| 92 |
+
S 36.0389 43.3406 46.6897
|
| 93 |
+
S 36.0749 43.6063 46.7253
|
| 94 |
+
S 36.1923 43.8516 46.7574
|
| 95 |
+
S 36.3830 44.0988 46.7797
|
| 96 |
+
S 36.5688 44.3913 46.7692
|
| 97 |
+
S 36.7426 44.6575 46.8654
|
| 98 |
+
S 36.8573 44.9548 47.0253
|
| 99 |
+
S 36.8309 45.3733 47.1758
|
| 100 |
+
S 36.7343 45.7177 47.2466
|
| 101 |
+
S 36.6573 45.9737 47.2544
|
| 102 |
+
S 36.5502 46.1439 47.3196
|
| 103 |
+
S 36.4706 46.2224 47.3990
|
| 104 |
+
S 36.4642 46.2646 47.4943
|
| 105 |
+
S 36.4954 46.3308 47.4814
|
| 106 |
+
S 36.5625 46.4420 47.3885
|
| 107 |
+
S 36.6195 46.4830 47.5463
|
| 108 |
+
S 36.6127 46.5212 47.7131
|
| 109 |
+
S 36.6853 46.5580 47.7257
|
| 110 |
+
S 36.8379 46.5649 47.7749
|
| 111 |
+
S 36.9998 46.5261 47.7317
|
| 112 |
+
S 37.0581 46.5408 47.7229
|
| 113 |
+
S 37.0176 46.5364 47.7805
|
| 114 |
+
S 36.8373 46.4881 47.7175
|
| 115 |
+
S 36.6340 46.4304 47.6443
|
| 116 |
+
S 36.5691 46.3870 47.4518
|
| 117 |
+
S 36.4295 46.2295 47.3310
|
| 118 |
+
S 36.2478 46.1132 47.2096
|
| 119 |
+
S 35.9785 46.0451 47.1947
|
| 120 |
+
S 35.7446 45.8280 47.2128
|
| 121 |
+
S 35.6062 45.6028 47.1029
|
| 122 |
+
S 35.4600 45.5403 47.0064
|
| 123 |
+
S 35.3803 45.4473 46.9026
|
| 124 |
+
S 35.3235 45.3483 46.6873
|
| 125 |
+
S 35.2444 45.2002 46.4998
|
| 126 |
+
S 35.1346 45.0053 46.4445
|
4cbt_ligand_native_401/MCpath2.xyz
ADDED
|
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
117
|
| 2 |
+
117
|
| 3 |
+
S 38.6491 45.6279 48.2031
|
| 4 |
+
S 38.6260 45.5800 48.1945
|
| 5 |
+
S 38.5830 45.6192 48.1684
|
| 6 |
+
S 38.5526 45.6108 48.1866
|
| 7 |
+
S 38.5196 45.6042 48.2438
|
| 8 |
+
S 38.5500 45.5647 48.2634
|
| 9 |
+
S 38.6165 45.5663 48.2679
|
| 10 |
+
S 38.6826 45.5144 48.3462
|
| 11 |
+
S 38.8557 45.4229 48.4134
|
| 12 |
+
S 38.9922 45.3417 48.5206
|
| 13 |
+
S 38.9222 45.3880 48.5606
|
| 14 |
+
S 38.6554 45.5573 48.5430
|
| 15 |
+
S 38.5752 45.5729 48.5089
|
| 16 |
+
S 38.5927 45.4932 48.5387
|
| 17 |
+
S 38.6446 45.4772 48.5678
|
| 18 |
+
S 38.6811 45.4207 48.6403
|
| 19 |
+
S 38.7297 45.3254 48.7270
|
| 20 |
+
S 38.7012 45.2854 48.8278
|
| 21 |
+
S 38.6312 45.3153 48.8509
|
| 22 |
+
S 38.6208 45.3074 48.7695
|
| 23 |
+
S 38.5845 45.4089 48.6316
|
| 24 |
+
S 38.5169 45.4617 48.5307
|
| 25 |
+
S 38.4677 45.4012 48.4095
|
| 26 |
+
S 38.4103 45.4047 48.4111
|
| 27 |
+
S 38.3075 45.5176 48.5086
|
| 28 |
+
S 38.3033 45.5406 48.5947
|
| 29 |
+
S 38.4429 45.5333 48.5643
|
| 30 |
+
S 38.6022 45.5167 48.3928
|
| 31 |
+
S 38.7105 45.4841 48.3755
|
| 32 |
+
S 38.7155 45.5003 48.4724
|
| 33 |
+
S 38.6445 45.4750 48.5844
|
| 34 |
+
S 38.5628 45.3965 48.6468
|
| 35 |
+
S 38.4752 45.3620 48.6081
|
| 36 |
+
S 38.3815 45.4020 48.5894
|
| 37 |
+
S 38.2465 45.4746 48.5592
|
| 38 |
+
S 38.2244 45.4072 48.5700
|
| 39 |
+
S 38.3015 45.4280 48.4819
|
| 40 |
+
S 38.3627 45.4393 48.5130
|
| 41 |
+
S 38.4168 45.4444 48.4910
|
| 42 |
+
S 38.4745 45.4444 48.5342
|
| 43 |
+
S 38.6358 45.4045 48.6190
|
| 44 |
+
S 38.7561 45.4119 48.6801
|
| 45 |
+
S 38.7631 45.4967 48.6716
|
| 46 |
+
S 38.6645 45.4950 48.6827
|
| 47 |
+
S 38.5940 45.5156 48.6899
|
| 48 |
+
S 38.4634 45.5802 48.6330
|
| 49 |
+
S 38.3899 45.6487 48.5280
|
| 50 |
+
S 38.2750 45.7257 48.3505
|
| 51 |
+
S 38.2374 45.6640 48.1768
|
| 52 |
+
S 38.1862 45.5800 48.1177
|
| 53 |
+
S 38.1955 45.6192 48.2153
|
| 54 |
+
S 38.1956 45.6408 48.1898
|
| 55 |
+
S 38.1309 45.6120 48.1856
|
| 56 |
+
S 37.7822 45.6229 48.2945
|
| 57 |
+
S 37.1642 45.5915 48.3194
|
| 58 |
+
S 36.6306 45.5505 48.1948
|
| 59 |
+
S 36.1101 45.4558 48.0625
|
| 60 |
+
S 35.8372 45.2383 47.7924
|
| 61 |
+
S 35.7785 44.9512 47.5218
|
| 62 |
+
S 35.8102 44.7216 47.3676
|
| 63 |
+
S 35.8949 44.5597 47.2179
|
| 64 |
+
S 36.0149 44.5431 47.2205
|
| 65 |
+
S 36.1779 44.5442 47.3640
|
| 66 |
+
S 36.2450 44.4819 47.5139
|
| 67 |
+
S 36.2668 44.3504 47.5176
|
| 68 |
+
S 36.2541 44.2474 47.3955
|
| 69 |
+
S 36.2284 44.0344 47.3397
|
| 70 |
+
S 36.2212 43.9108 47.4234
|
| 71 |
+
S 36.3222 43.8281 47.5339
|
| 72 |
+
S 36.5680 43.8412 47.6225
|
| 73 |
+
S 36.9154 43.8990 47.7566
|
| 74 |
+
S 37.2549 43.9476 47.8999
|
| 75 |
+
S 37.5283 43.8540 48.0225
|
| 76 |
+
S 37.7393 43.7821 48.0211
|
| 77 |
+
S 37.7676 43.7387 48.0384
|
| 78 |
+
S 37.7249 43.6654 48.1478
|
| 79 |
+
S 37.7329 43.7060 48.2033
|
| 80 |
+
S 37.7602 43.7872 48.2180
|
| 81 |
+
S 37.7854 43.6667 48.1353
|
| 82 |
+
S 37.8025 43.5790 48.0830
|
| 83 |
+
S 37.8142 43.5662 48.1658
|
| 84 |
+
S 37.7644 43.6692 48.2430
|
| 85 |
+
S 37.5689 43.7877 48.3412
|
| 86 |
+
S 37.4733 43.8142 48.4928
|
| 87 |
+
S 37.5014 43.7328 48.6209
|
| 88 |
+
S 37.6893 43.6054 48.6293
|
| 89 |
+
S 37.7841 43.6366 48.7046
|
| 90 |
+
S 37.8033 43.6195 48.7841
|
| 91 |
+
S 37.6745 43.5988 48.8568
|
| 92 |
+
S 37.5655 43.4878 48.8832
|
| 93 |
+
S 37.6489 43.2558 48.7559
|
| 94 |
+
S 37.7997 43.1082 48.5398
|
| 95 |
+
S 37.8448 43.0170 48.4113
|
| 96 |
+
S 37.8515 42.9788 48.4145
|
| 97 |
+
S 37.8339 42.9132 48.4872
|
| 98 |
+
S 37.7397 42.9295 48.4912
|
| 99 |
+
S 37.6592 42.9708 48.4145
|
| 100 |
+
S 37.6266 43.0127 48.3302
|
| 101 |
+
S 37.6501 43.0309 48.2511
|
| 102 |
+
S 37.6096 42.9887 48.2305
|
| 103 |
+
S 37.6201 42.9512 48.1136
|
| 104 |
+
S 37.7360 42.8872 47.9242
|
| 105 |
+
S 37.7935 42.7150 47.7165
|
| 106 |
+
S 37.6463 42.6798 47.4952
|
| 107 |
+
S 37.5826 42.7405 47.2261
|
| 108 |
+
S 37.5932 42.7103 46.9371
|
| 109 |
+
S 37.5535 42.7168 46.7653
|
| 110 |
+
S 37.4757 42.8960 46.5303
|
| 111 |
+
S 37.3617 43.0808 46.2937
|
| 112 |
+
S 37.3124 43.1326 46.1516
|
| 113 |
+
S 37.2301 43.2029 46.0193
|
| 114 |
+
S 37.1015 43.2264 45.9989
|
| 115 |
+
S 36.9586 43.1129 46.0236
|
| 116 |
+
S 36.8027 43.0007 45.9858
|
| 117 |
+
S 36.5662 42.8274 46.0208
|
| 118 |
+
S 36.2792 42.7552 46.0456
|
| 119 |
+
S 36.0013 42.8032 46.0715
|
4cbt_ligand_native_401/MCpath20.xyz
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
132
|
| 2 |
+
132
|
| 3 |
+
S 38.5702 45.5666 48.3506
|
| 4 |
+
S 38.5309 45.5686 48.3060
|
| 5 |
+
S 38.5322 45.5300 48.2222
|
| 6 |
+
S 38.4814 45.5723 48.2163
|
| 7 |
+
S 38.4372 45.6293 48.2358
|
| 8 |
+
S 38.5004 45.6305 48.3079
|
| 9 |
+
S 38.5739 45.6168 48.4356
|
| 10 |
+
S 38.5882 45.6346 48.5847
|
| 11 |
+
S 38.5460 45.6385 48.6286
|
| 12 |
+
S 38.4487 45.6216 48.6269
|
| 13 |
+
S 38.4430 45.6614 48.5480
|
| 14 |
+
S 38.4917 45.7489 48.3898
|
| 15 |
+
S 38.5850 45.7146 48.3641
|
| 16 |
+
S 38.6562 45.6791 48.4226
|
| 17 |
+
S 38.6119 45.6802 48.4473
|
| 18 |
+
S 38.5569 45.6478 48.5528
|
| 19 |
+
S 38.5617 45.5591 48.5243
|
| 20 |
+
S 38.4865 45.5136 48.5150
|
| 21 |
+
S 38.3430 45.4951 48.5952
|
| 22 |
+
S 38.3487 45.5320 48.4650
|
| 23 |
+
S 38.3411 45.5476 48.3504
|
| 24 |
+
S 38.2378 45.5829 48.3659
|
| 25 |
+
S 38.2737 45.5453 48.3528
|
| 26 |
+
S 38.3166 45.4879 48.2859
|
| 27 |
+
S 38.2351 45.5121 48.3380
|
| 28 |
+
S 38.2306 45.4901 48.3583
|
| 29 |
+
S 38.3252 45.4623 48.3676
|
| 30 |
+
S 38.5233 45.4164 48.3310
|
| 31 |
+
S 38.7244 45.3325 48.3597
|
| 32 |
+
S 38.7878 45.2878 48.3406
|
| 33 |
+
S 38.8085 45.2412 48.3370
|
| 34 |
+
S 38.7897 45.2034 48.2869
|
| 35 |
+
S 38.7431 45.1975 48.3534
|
| 36 |
+
S 38.7007 45.2045 48.3979
|
| 37 |
+
S 38.6416 45.2447 48.5296
|
| 38 |
+
S 38.5917 45.3760 48.6380
|
| 39 |
+
S 38.5541 45.5066 48.7653
|
| 40 |
+
S 38.6866 45.4559 48.7196
|
| 41 |
+
S 38.7838 45.3232 48.6469
|
| 42 |
+
S 38.7371 45.2842 48.7014
|
| 43 |
+
S 38.6596 45.3860 48.7813
|
| 44 |
+
S 38.6943 45.4800 48.7104
|
| 45 |
+
S 38.6983 45.5495 48.5569
|
| 46 |
+
S 38.6315 45.5891 48.5589
|
| 47 |
+
S 38.5436 45.5718 48.6028
|
| 48 |
+
S 38.5545 45.5634 48.5582
|
| 49 |
+
S 38.6352 45.6196 48.5520
|
| 50 |
+
S 38.6552 45.7129 48.6080
|
| 51 |
+
S 38.6686 45.6669 48.6452
|
| 52 |
+
S 38.7185 45.6239 48.6167
|
| 53 |
+
S 38.7042 45.6121 48.6463
|
| 54 |
+
S 38.5888 45.5778 48.6628
|
| 55 |
+
S 38.4171 45.5241 48.5448
|
| 56 |
+
S 38.2745 45.4205 48.3761
|
| 57 |
+
S 38.1183 45.3864 48.2959
|
| 58 |
+
S 37.6711 45.3316 48.2786
|
| 59 |
+
S 36.9901 45.3181 48.2566
|
| 60 |
+
S 36.5051 45.4142 48.0941
|
| 61 |
+
S 36.1739 45.4209 47.8140
|
| 62 |
+
S 36.0264 45.4204 47.6023
|
| 63 |
+
S 35.9449 45.4423 47.5256
|
| 64 |
+
S 35.8764 45.4662 47.5415
|
| 65 |
+
S 35.9264 45.4426 47.4961
|
| 66 |
+
S 35.9818 45.4241 47.4367
|
| 67 |
+
S 35.9914 45.4414 47.4651
|
| 68 |
+
S 35.9966 45.3724 47.4709
|
| 69 |
+
S 35.9847 45.2847 47.4396
|
| 70 |
+
S 35.8781 45.2116 47.4785
|
| 71 |
+
S 35.8019 45.1293 47.4825
|
| 72 |
+
S 35.6799 45.0542 47.4436
|
| 73 |
+
S 35.5472 44.9380 47.4406
|
| 74 |
+
S 35.4409 44.8690 47.3409
|
| 75 |
+
S 35.3671 44.7790 47.3069
|
| 76 |
+
S 35.4309 44.6622 47.3253
|
| 77 |
+
S 35.5175 44.5641 47.4074
|
| 78 |
+
S 35.6129 44.4123 47.4686
|
| 79 |
+
S 35.6407 44.2282 47.5274
|
| 80 |
+
S 35.5949 44.1020 47.4018
|
| 81 |
+
S 35.5385 43.8964 47.3897
|
| 82 |
+
S 35.5135 43.6051 47.5239
|
| 83 |
+
S 35.5174 43.3858 47.6397
|
| 84 |
+
S 35.5800 43.1606 47.7545
|
| 85 |
+
S 35.7121 43.0247 47.7997
|
| 86 |
+
S 35.9297 43.0713 47.8410
|
| 87 |
+
S 36.1465 43.2591 47.8937
|
| 88 |
+
S 36.3407 43.3599 47.9934
|
| 89 |
+
S 36.6188 43.4243 48.1412
|
| 90 |
+
S 36.8555 43.4728 48.3198
|
| 91 |
+
S 37.0306 43.4211 48.3755
|
| 92 |
+
S 37.1158 43.5161 48.4298
|
| 93 |
+
S 37.2169 43.6819 48.5564
|
| 94 |
+
S 37.4303 43.7467 48.4528
|
| 95 |
+
S 37.6488 43.6668 48.5155
|
| 96 |
+
S 37.7166 43.5399 48.5605
|
| 97 |
+
S 37.5622 43.4712 48.6188
|
| 98 |
+
S 37.3802 43.3421 48.7219
|
| 99 |
+
S 37.3366 43.3132 48.7136
|
| 100 |
+
S 37.3216 43.2934 48.8072
|
| 101 |
+
S 37.3491 43.3185 48.7559
|
| 102 |
+
S 37.4008 43.2816 48.6675
|
| 103 |
+
S 37.4755 43.1740 48.5770
|
| 104 |
+
S 37.5256 43.0728 48.5870
|
| 105 |
+
S 37.6178 42.9030 48.5366
|
| 106 |
+
S 37.7452 42.7132 48.4932
|
| 107 |
+
S 37.8320 42.6120 48.4231
|
| 108 |
+
S 37.7984 42.6248 48.4784
|
| 109 |
+
S 37.7369 42.7336 48.4168
|
| 110 |
+
S 37.6758 42.7013 48.3685
|
| 111 |
+
S 37.5834 42.7042 48.4418
|
| 112 |
+
S 37.5181 42.7712 48.4506
|
| 113 |
+
S 37.5355 42.7307 48.3534
|
| 114 |
+
S 37.6453 42.6056 48.3097
|
| 115 |
+
S 37.6796 42.5518 48.3919
|
| 116 |
+
S 37.7439 42.5081 48.5226
|
| 117 |
+
S 37.9039 42.4669 48.5288
|
| 118 |
+
S 38.1003 42.5978 48.5192
|
| 119 |
+
S 38.1142 42.6080 48.5266
|
| 120 |
+
S 37.9719 42.4731 48.5539
|
| 121 |
+
S 37.8147 42.3528 48.4628
|
| 122 |
+
S 37.7192 42.1453 48.4065
|
| 123 |
+
S 37.6715 42.0441 48.3411
|
| 124 |
+
S 37.5623 42.0966 48.2623
|
| 125 |
+
S 37.4577 42.1977 48.2388
|
| 126 |
+
S 37.3624 42.3273 48.1667
|
| 127 |
+
S 37.4057 42.3136 48.0511
|
| 128 |
+
S 37.4449 42.3557 47.7970
|
| 129 |
+
S 37.4041 42.4322 47.4978
|
| 130 |
+
S 37.2190 42.3999 47.2907
|
| 131 |
+
S 36.8541 42.3472 47.0908
|
| 132 |
+
S 36.4591 42.3181 46.7859
|
| 133 |
+
S 36.1054 42.3223 46.4572
|
| 134 |
+
S 35.8476 42.2451 46.1051
|
4cbt_ligand_native_401/MCpath21.xyz
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
81
|
| 2 |
+
81
|
| 3 |
+
S 38.6247 45.4516 48.2157
|
| 4 |
+
S 38.6127 45.4528 48.0913
|
| 5 |
+
S 38.6335 45.4584 47.9422
|
| 6 |
+
S 38.6705 45.4992 47.9844
|
| 7 |
+
S 38.7597 45.5881 47.9668
|
| 8 |
+
S 38.7548 45.6210 47.8932
|
| 9 |
+
S 38.6154 45.5132 47.7782
|
| 10 |
+
S 38.4739 45.4715 47.7277
|
| 11 |
+
S 38.4540 45.5233 47.6040
|
| 12 |
+
S 38.4747 45.6824 47.6267
|
| 13 |
+
S 38.4972 45.7869 47.6651
|
| 14 |
+
S 38.5820 45.6808 47.7035
|
| 15 |
+
S 38.7009 45.5620 47.6738
|
| 16 |
+
S 38.7823 45.5794 47.6203
|
| 17 |
+
S 38.7155 45.6455 47.6418
|
| 18 |
+
S 38.7156 45.6624 47.6262
|
| 19 |
+
S 38.7391 45.6684 47.6116
|
| 20 |
+
S 38.6715 45.7071 47.5551
|
| 21 |
+
S 38.5774 45.7116 47.5890
|
| 22 |
+
S 38.4502 45.6622 47.6358
|
| 23 |
+
S 38.3943 45.5410 47.7523
|
| 24 |
+
S 38.3434 45.5089 47.8396
|
| 25 |
+
S 38.4167 45.5180 47.8183
|
| 26 |
+
S 38.4870 45.5964 47.7545
|
| 27 |
+
S 38.5163 45.7560 47.7682
|
| 28 |
+
S 38.5250 45.7580 47.7991
|
| 29 |
+
S 38.5670 45.7276 47.8222
|
| 30 |
+
S 38.6043 45.6648 47.6816
|
| 31 |
+
S 38.5938 45.6998 47.4661
|
| 32 |
+
S 38.5325 45.6582 47.3515
|
| 33 |
+
S 38.5473 45.4869 47.1934
|
| 34 |
+
S 38.4651 45.4631 47.1221
|
| 35 |
+
S 38.3789 45.4449 47.1987
|
| 36 |
+
S 38.3151 45.4163 47.3614
|
| 37 |
+
S 38.3351 45.5253 47.5163
|
| 38 |
+
S 38.3506 45.5205 47.6084
|
| 39 |
+
S 38.2866 45.4984 47.7234
|
| 40 |
+
S 38.3572 45.5398 47.7236
|
| 41 |
+
S 38.4784 45.5015 47.6974
|
| 42 |
+
S 38.5604 45.3949 47.7871
|
| 43 |
+
S 38.5932 45.4031 47.8546
|
| 44 |
+
S 38.5168 45.4865 47.7452
|
| 45 |
+
S 38.3992 45.4992 47.5418
|
| 46 |
+
S 38.2030 45.4482 47.4211
|
| 47 |
+
S 38.1778 45.4296 47.3429
|
| 48 |
+
S 38.2444 45.4359 47.3374
|
| 49 |
+
S 38.2992 45.4245 47.5286
|
| 50 |
+
S 38.3641 45.4085 47.6387
|
| 51 |
+
S 38.4303 45.4306 47.7215
|
| 52 |
+
S 38.5694 45.4017 47.7906
|
| 53 |
+
S 38.7590 45.4103 47.8116
|
| 54 |
+
S 38.7742 45.4580 47.8774
|
| 55 |
+
S 38.7026 45.4510 47.9199
|
| 56 |
+
S 38.6409 45.4761 47.8436
|
| 57 |
+
S 38.5293 45.4089 47.6521
|
| 58 |
+
S 38.4493 45.2706 47.4616
|
| 59 |
+
S 38.3531 45.2770 47.3110
|
| 60 |
+
S 38.1977 45.3226 47.2117
|
| 61 |
+
S 37.8927 45.4141 47.2167
|
| 62 |
+
S 37.1954 45.5067 47.3133
|
| 63 |
+
S 36.5458 45.4616 47.2857
|
| 64 |
+
S 36.1554 45.2822 47.1541
|
| 65 |
+
S 35.9373 45.0934 47.0044
|
| 66 |
+
S 35.8383 44.8322 46.9316
|
| 67 |
+
S 35.8294 44.5137 46.9667
|
| 68 |
+
S 35.8587 44.5020 47.0489
|
| 69 |
+
S 35.9151 44.4877 47.1411
|
| 70 |
+
S 36.0053 44.4986 47.2099
|
| 71 |
+
S 36.0705 44.5697 47.1853
|
| 72 |
+
S 36.1033 44.6604 47.1573
|
| 73 |
+
S 36.1137 44.6918 47.2213
|
| 74 |
+
S 36.0535 44.6288 47.2659
|
| 75 |
+
S 36.0420 44.4492 47.3572
|
| 76 |
+
S 35.9750 44.3835 47.4098
|
| 77 |
+
S 35.8573 44.4517 47.3929
|
| 78 |
+
S 35.7614 44.5353 47.2845
|
| 79 |
+
S 35.6655 44.5813 47.2073
|
| 80 |
+
S 35.5201 44.5759 47.1559
|
| 81 |
+
S 35.2763 44.5470 47.1776
|
| 82 |
+
S 34.9516 44.4932 47.1595
|
| 83 |
+
S 34.5632 44.4369 47.0881
|
4cbt_ligand_native_401/MCpath22.xyz
ADDED
|
@@ -0,0 +1,275 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
273
|
| 2 |
+
273
|
| 3 |
+
S 38.8202 45.4990 48.1896
|
| 4 |
+
S 38.7313 45.6209 48.1594
|
| 5 |
+
S 38.6704 45.5834 48.1389
|
| 6 |
+
S 38.6982 45.5097 48.1533
|
| 7 |
+
S 38.7151 45.4636 48.2458
|
| 8 |
+
S 38.6711 45.3838 48.2689
|
| 9 |
+
S 38.6472 45.3772 48.2157
|
| 10 |
+
S 38.5457 45.4254 48.2598
|
| 11 |
+
S 38.4689 45.4951 48.2593
|
| 12 |
+
S 38.5229 45.4515 48.3302
|
| 13 |
+
S 38.5864 45.4578 48.3513
|
| 14 |
+
S 38.5178 45.4431 48.4216
|
| 15 |
+
S 38.5105 45.3397 48.4322
|
| 16 |
+
S 38.4011 45.2609 48.4263
|
| 17 |
+
S 38.2859 45.2019 48.5509
|
| 18 |
+
S 38.2932 45.1344 48.6090
|
| 19 |
+
S 38.3340 44.9454 48.5694
|
| 20 |
+
S 38.3635 44.8898 48.5959
|
| 21 |
+
S 38.3562 44.8475 48.6463
|
| 22 |
+
S 38.4065 44.7548 48.6330
|
| 23 |
+
S 38.4792 44.7566 48.6484
|
| 24 |
+
S 38.5945 44.7362 48.6106
|
| 25 |
+
S 38.6710 44.7525 48.5473
|
| 26 |
+
S 38.6859 44.7938 48.5232
|
| 27 |
+
S 38.7722 44.7458 48.3601
|
| 28 |
+
S 38.7269 44.6838 48.1523
|
| 29 |
+
S 38.6590 44.5930 47.9876
|
| 30 |
+
S 38.6243 44.6042 47.7590
|
| 31 |
+
S 38.5705 44.7391 47.5953
|
| 32 |
+
S 38.6172 44.8631 47.4802
|
| 33 |
+
S 38.7154 44.9183 47.4524
|
| 34 |
+
S 38.7576 44.9649 47.4613
|
| 35 |
+
S 38.7116 45.0061 47.5407
|
| 36 |
+
S 38.6083 44.9157 47.5993
|
| 37 |
+
S 38.5729 44.8218 47.6242
|
| 38 |
+
S 38.5941 44.7823 47.6040
|
| 39 |
+
S 38.5370 44.7338 47.5342
|
| 40 |
+
S 38.4980 44.6564 47.4611
|
| 41 |
+
S 38.5158 44.5455 47.3240
|
| 42 |
+
S 38.5496 44.4380 47.2487
|
| 43 |
+
S 38.6294 44.3368 47.2446
|
| 44 |
+
S 38.6505 44.2500 47.0521
|
| 45 |
+
S 38.6255 44.3392 46.8843
|
| 46 |
+
S 38.5490 44.5165 46.8714
|
| 47 |
+
S 38.4995 44.6428 46.7180
|
| 48 |
+
S 38.5250 44.6475 46.5465
|
| 49 |
+
S 38.4904 44.5318 46.4202
|
| 50 |
+
S 38.3815 44.4648 46.3676
|
| 51 |
+
S 38.3814 44.4609 46.3140
|
| 52 |
+
S 38.3683 44.4941 46.3104
|
| 53 |
+
S 38.2883 44.4831 46.3204
|
| 54 |
+
S 38.1967 44.5108 46.4494
|
| 55 |
+
S 38.1792 44.5048 46.4254
|
| 56 |
+
S 38.2122 44.4794 46.3868
|
| 57 |
+
S 38.2661 44.4360 46.4704
|
| 58 |
+
S 38.4050 44.4570 46.5825
|
| 59 |
+
S 38.5168 44.5778 46.7359
|
| 60 |
+
S 38.5536 44.7832 46.7571
|
| 61 |
+
S 38.6101 44.9348 46.7607
|
| 62 |
+
S 38.6918 45.0281 46.6700
|
| 63 |
+
S 38.7085 44.9568 46.5582
|
| 64 |
+
S 38.6788 44.7858 46.3936
|
| 65 |
+
S 38.6451 44.6460 46.1753
|
| 66 |
+
S 38.4781 44.5742 46.0463
|
| 67 |
+
S 38.3020 44.5862 45.8935
|
| 68 |
+
S 38.2228 44.5535 45.7429
|
| 69 |
+
S 38.2223 44.5812 45.7310
|
| 70 |
+
S 38.2698 44.6310 45.6818
|
| 71 |
+
S 38.3565 44.7084 45.6123
|
| 72 |
+
S 38.4073 44.7661 45.6039
|
| 73 |
+
S 38.5161 44.7164 45.5649
|
| 74 |
+
S 38.6308 44.6624 45.4641
|
| 75 |
+
S 38.7531 44.6334 45.3614
|
| 76 |
+
S 38.8585 44.7190 45.3430
|
| 77 |
+
S 38.9127 44.8734 45.3528
|
| 78 |
+
S 38.9884 44.9318 45.3503
|
| 79 |
+
S 39.0263 44.8718 45.4054
|
| 80 |
+
S 38.9559 44.8419 45.3926
|
| 81 |
+
S 38.8946 44.7957 45.3186
|
| 82 |
+
S 38.7575 44.7965 45.2152
|
| 83 |
+
S 38.6496 44.8517 44.9782
|
| 84 |
+
S 38.5645 44.9662 44.7551
|
| 85 |
+
S 38.6408 45.0335 44.5170
|
| 86 |
+
S 38.7611 45.1527 44.3845
|
| 87 |
+
S 38.7990 45.2569 44.5424
|
| 88 |
+
S 38.6891 45.3960 44.7920
|
| 89 |
+
S 38.5611 45.6218 44.9128
|
| 90 |
+
S 38.5263 45.7673 45.0333
|
| 91 |
+
S 38.5728 45.8924 45.2744
|
| 92 |
+
S 38.6528 46.1383 45.5163
|
| 93 |
+
S 38.7021 46.4040 45.7962
|
| 94 |
+
S 38.8539 46.5833 46.1196
|
| 95 |
+
S 38.9640 46.6979 46.4961
|
| 96 |
+
S 38.9952 46.8639 46.8572
|
| 97 |
+
S 39.0597 46.9425 47.1698
|
| 98 |
+
S 39.1758 46.9127 47.3861
|
| 99 |
+
S 39.4429 46.8897 47.6070
|
| 100 |
+
S 39.8100 46.9151 47.7551
|
| 101 |
+
S 40.2001 47.0397 47.9118
|
| 102 |
+
S 40.5223 47.2269 48.0139
|
| 103 |
+
S 40.7201 47.4001 48.0953
|
| 104 |
+
S 40.7587 47.4138 48.1698
|
| 105 |
+
S 40.6920 47.2628 48.1890
|
| 106 |
+
S 40.5319 47.0878 48.2660
|
| 107 |
+
S 40.4624 46.9009 48.2893
|
| 108 |
+
S 40.3983 46.7780 48.3055
|
| 109 |
+
S 40.3428 46.7028 48.3460
|
| 110 |
+
S 40.3393 46.6561 48.3553
|
| 111 |
+
S 40.3974 46.6148 48.3753
|
| 112 |
+
S 40.3955 46.5397 48.3742
|
| 113 |
+
S 40.2282 46.5364 48.3536
|
| 114 |
+
S 40.2267 46.5943 48.3356
|
| 115 |
+
S 40.2252 46.4758 48.3494
|
| 116 |
+
S 40.2984 46.3335 48.3432
|
| 117 |
+
S 40.3510 46.2923 48.3413
|
| 118 |
+
S 40.3795 46.3353 48.3164
|
| 119 |
+
S 40.3448 46.4254 48.4395
|
| 120 |
+
S 40.3145 46.4839 48.5786
|
| 121 |
+
S 40.4320 46.5259 48.6417
|
| 122 |
+
S 40.4301 46.5984 48.5051
|
| 123 |
+
S 40.3035 46.6277 48.4672
|
| 124 |
+
S 40.2206 46.6687 48.5034
|
| 125 |
+
S 40.1237 46.5700 48.5787
|
| 126 |
+
S 40.0160 46.5399 48.6199
|
| 127 |
+
S 39.8796 46.6267 48.6865
|
| 128 |
+
S 39.7138 46.5958 48.7765
|
| 129 |
+
S 39.4632 46.5673 48.9129
|
| 130 |
+
S 39.1978 46.6479 49.0256
|
| 131 |
+
S 38.8195 46.8735 49.1432
|
| 132 |
+
S 38.5651 46.9837 49.2712
|
| 133 |
+
S 38.5104 47.0189 49.3785
|
| 134 |
+
S 38.5589 47.0005 49.4492
|
| 135 |
+
S 38.5843 47.0284 49.5159
|
| 136 |
+
S 38.6077 47.1443 49.6237
|
| 137 |
+
S 38.6203 47.3068 49.6530
|
| 138 |
+
S 38.6447 47.3109 49.4435
|
| 139 |
+
S 38.6547 47.3341 49.2654
|
| 140 |
+
S 38.6653 47.4248 49.1929
|
| 141 |
+
S 38.6615 47.4882 49.3263
|
| 142 |
+
S 38.6517 47.5322 49.4948
|
| 143 |
+
S 38.7070 47.5697 49.5239
|
| 144 |
+
S 38.7631 47.5790 49.4304
|
| 145 |
+
S 38.6651 47.5997 49.4344
|
| 146 |
+
S 38.6135 47.6395 49.3192
|
| 147 |
+
S 38.5581 47.6688 49.3232
|
| 148 |
+
S 38.5266 47.6819 49.3482
|
| 149 |
+
S 38.5617 47.6383 49.4342
|
| 150 |
+
S 38.6676 47.5444 49.5163
|
| 151 |
+
S 38.6998 47.5126 49.5768
|
| 152 |
+
S 38.6934 47.4360 49.6790
|
| 153 |
+
S 38.7213 47.3551 49.7073
|
| 154 |
+
S 38.6278 47.3239 49.8293
|
| 155 |
+
S 38.5845 47.3374 49.8029
|
| 156 |
+
S 38.6055 47.4569 49.7199
|
| 157 |
+
S 38.6251 47.4693 49.5203
|
| 158 |
+
S 38.5439 47.4434 49.3305
|
| 159 |
+
S 38.4047 47.5323 49.2265
|
| 160 |
+
S 38.4083 47.6302 49.1584
|
| 161 |
+
S 38.4216 47.7297 49.2519
|
| 162 |
+
S 38.4530 47.5950 49.3394
|
| 163 |
+
S 38.4925 47.4803 49.4149
|
| 164 |
+
S 38.4178 47.5378 49.4725
|
| 165 |
+
S 38.4005 47.6679 49.4202
|
| 166 |
+
S 38.4329 47.7373 49.4178
|
| 167 |
+
S 38.4376 47.7145 49.5211
|
| 168 |
+
S 38.5599 47.6219 49.5009
|
| 169 |
+
S 38.6128 47.5798 49.5180
|
| 170 |
+
S 38.5857 47.5326 49.5665
|
| 171 |
+
S 38.5154 47.5117 49.6571
|
| 172 |
+
S 38.5634 47.5156 49.5663
|
| 173 |
+
S 38.5999 47.4331 49.4297
|
| 174 |
+
S 38.5683 47.3834 49.3390
|
| 175 |
+
S 38.5281 47.4622 49.4186
|
| 176 |
+
S 38.5896 47.5302 49.5238
|
| 177 |
+
S 38.6194 47.5942 49.5432
|
| 178 |
+
S 38.5143 47.7368 49.5152
|
| 179 |
+
S 38.3690 47.7831 49.5265
|
| 180 |
+
S 38.3449 47.6360 49.4982
|
| 181 |
+
S 38.4059 47.4167 49.4766
|
| 182 |
+
S 38.3149 47.4247 49.4869
|
| 183 |
+
S 38.3616 47.4825 49.5088
|
| 184 |
+
S 38.5119 47.6600 49.5988
|
| 185 |
+
S 38.5169 47.7511 49.6881
|
| 186 |
+
S 38.4201 47.6821 49.7497
|
| 187 |
+
S 38.4096 47.5874 49.7178
|
| 188 |
+
S 38.4619 47.6113 49.7067
|
| 189 |
+
S 38.4270 47.6710 49.7567
|
| 190 |
+
S 38.3647 47.7274 49.7169
|
| 191 |
+
S 38.2803 47.6877 49.7332
|
| 192 |
+
S 38.2233 47.6978 49.6177
|
| 193 |
+
S 38.1744 47.6431 49.6584
|
| 194 |
+
S 38.2010 47.6336 49.6353
|
| 195 |
+
S 38.2856 47.6515 49.5053
|
| 196 |
+
S 38.3127 47.6920 49.4329
|
| 197 |
+
S 38.3396 47.6416 49.4392
|
| 198 |
+
S 38.2921 47.4807 49.5168
|
| 199 |
+
S 38.2316 47.2609 49.5404
|
| 200 |
+
S 38.2825 47.0942 49.4643
|
| 201 |
+
S 38.3504 46.6608 49.4841
|
| 202 |
+
S 38.3713 46.1451 49.6330
|
| 203 |
+
S 38.2832 45.7884 49.9381
|
| 204 |
+
S 38.2118 45.6111 50.1967
|
| 205 |
+
S 38.1626 45.3981 50.3417
|
| 206 |
+
S 38.1931 45.2749 50.4145
|
| 207 |
+
S 38.2383 45.0899 50.4976
|
| 208 |
+
S 38.2767 44.9605 50.4956
|
| 209 |
+
S 38.2528 44.9188 50.5418
|
| 210 |
+
S 38.2339 44.9521 50.5098
|
| 211 |
+
S 38.2780 44.9567 50.4898
|
| 212 |
+
S 38.3024 44.9233 50.4906
|
| 213 |
+
S 38.1631 44.8548 50.4356
|
| 214 |
+
S 38.2022 44.7417 50.3165
|
| 215 |
+
S 38.3207 44.6763 50.2421
|
| 216 |
+
S 38.3947 44.6021 50.2268
|
| 217 |
+
S 38.4523 44.6378 50.1966
|
| 218 |
+
S 38.4737 44.7495 50.2152
|
| 219 |
+
S 38.4080 44.8270 50.2670
|
| 220 |
+
S 38.3775 44.8011 50.3066
|
| 221 |
+
S 38.3619 44.7622 50.2980
|
| 222 |
+
S 38.3697 44.7397 50.3237
|
| 223 |
+
S 38.4008 44.7571 50.3481
|
| 224 |
+
S 38.3888 44.6938 50.3866
|
| 225 |
+
S 38.3771 44.6723 50.2340
|
| 226 |
+
S 38.4349 44.6684 50.1030
|
| 227 |
+
S 38.4969 44.6234 50.1188
|
| 228 |
+
S 38.4446 44.7152 50.0915
|
| 229 |
+
S 38.4272 44.7967 49.9920
|
| 230 |
+
S 38.4033 44.6837 49.8671
|
| 231 |
+
S 38.3092 44.4384 49.8609
|
| 232 |
+
S 38.2113 44.1882 49.8897
|
| 233 |
+
S 38.1622 44.0455 49.8593
|
| 234 |
+
S 37.9961 43.9405 49.6696
|
| 235 |
+
S 37.6797 44.0136 49.4319
|
| 236 |
+
S 37.3922 44.0271 49.3474
|
| 237 |
+
S 37.0788 44.0049 49.2400
|
| 238 |
+
S 36.8470 44.0536 49.2302
|
| 239 |
+
S 36.7743 44.0316 49.2008
|
| 240 |
+
S 36.8534 44.0690 49.3165
|
| 241 |
+
S 36.9655 44.1426 49.5119
|
| 242 |
+
S 36.9651 44.2636 49.6260
|
| 243 |
+
S 36.8529 44.4617 49.5834
|
| 244 |
+
S 36.8632 44.6319 49.4280
|
| 245 |
+
S 36.8181 44.7743 49.2907
|
| 246 |
+
S 36.6846 44.7672 49.0873
|
| 247 |
+
S 36.3298 44.7613 49.0975
|
| 248 |
+
S 36.0513 44.6455 49.0370
|
| 249 |
+
S 36.0341 44.5113 48.9280
|
| 250 |
+
S 36.1724 44.3036 48.8166
|
| 251 |
+
S 36.2382 44.1473 48.7435
|
| 252 |
+
S 36.2631 44.0383 48.6261
|
| 253 |
+
S 36.3012 43.9701 48.5781
|
| 254 |
+
S 36.2367 43.9823 48.5889
|
| 255 |
+
S 36.1778 44.0062 48.6308
|
| 256 |
+
S 36.1429 44.0855 48.6767
|
| 257 |
+
S 36.0703 44.1188 48.7649
|
| 258 |
+
S 36.0771 44.0156 48.8695
|
| 259 |
+
S 36.0567 43.9935 48.8992
|
| 260 |
+
S 36.0634 43.9785 48.8734
|
| 261 |
+
S 36.0152 43.9788 48.9011
|
| 262 |
+
S 35.9753 44.0235 48.7293
|
| 263 |
+
S 35.7949 44.0003 48.6245
|
| 264 |
+
S 35.6015 43.8644 48.4675
|
| 265 |
+
S 35.4126 43.7857 48.3677
|
| 266 |
+
S 35.3130 43.7981 48.3466
|
| 267 |
+
S 35.2128 43.8268 48.3187
|
| 268 |
+
S 35.0044 43.7436 48.2641
|
| 269 |
+
S 34.8130 43.7706 48.2642
|
| 270 |
+
S 34.6676 43.8438 48.2335
|
| 271 |
+
S 34.5645 43.9095 48.1984
|
| 272 |
+
S 34.4692 43.8222 48.1699
|
| 273 |
+
S 34.3821 43.7552 48.1429
|
| 274 |
+
S 34.2451 43.5471 48.2085
|
| 275 |
+
S 34.1852 43.3984 48.2626
|
4cbt_ligand_native_401/MCpath23.xyz
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
45
|
| 2 |
+
45
|
| 3 |
+
S 38.6313 45.4960 48.2327
|
| 4 |
+
S 38.6126 45.5215 48.2207
|
| 5 |
+
S 38.5509 45.6382 48.2121
|
| 6 |
+
S 38.4764 45.7205 48.2518
|
| 7 |
+
S 38.4432 45.7491 48.2971
|
| 8 |
+
S 38.3912 45.7023 48.3740
|
| 9 |
+
S 38.3725 45.6242 48.4048
|
| 10 |
+
S 38.4071 45.5282 48.4829
|
| 11 |
+
S 38.4708 45.5141 48.5404
|
| 12 |
+
S 38.5239 45.5433 48.6584
|
| 13 |
+
S 38.4834 45.5425 48.6170
|
| 14 |
+
S 38.4510 45.4881 48.4641
|
| 15 |
+
S 38.4637 45.5337 48.3669
|
| 16 |
+
S 38.4795 45.6109 48.3266
|
| 17 |
+
S 38.5347 45.5955 48.3059
|
| 18 |
+
S 38.5341 45.6200 48.3427
|
| 19 |
+
S 38.5819 45.5900 48.4963
|
| 20 |
+
S 38.6165 45.5266 48.6265
|
| 21 |
+
S 38.5991 45.5509 48.5927
|
| 22 |
+
S 38.4839 45.5291 48.5666
|
| 23 |
+
S 38.2419 45.5113 48.4860
|
| 24 |
+
S 38.0907 45.5770 48.4061
|
| 25 |
+
S 37.9434 45.6262 48.3318
|
| 26 |
+
S 37.7641 45.6116 48.2644
|
| 27 |
+
S 37.5619 45.5326 48.2281
|
| 28 |
+
S 37.3768 45.4305 48.0868
|
| 29 |
+
S 37.1497 45.2898 47.9854
|
| 30 |
+
S 37.0668 45.2850 47.8182
|
| 31 |
+
S 37.0657 45.3769 47.6515
|
| 32 |
+
S 37.0478 45.3997 47.6486
|
| 33 |
+
S 37.0713 45.5270 47.6899
|
| 34 |
+
S 37.1521 45.6062 47.6527
|
| 35 |
+
S 37.1670 45.7227 47.6719
|
| 36 |
+
S 37.1811 45.8381 47.6423
|
| 37 |
+
S 37.1373 45.9618 47.4854
|
| 38 |
+
S 37.0613 45.9220 47.3078
|
| 39 |
+
S 36.9017 45.6837 47.2331
|
| 40 |
+
S 36.6608 45.4398 47.1627
|
| 41 |
+
S 36.3797 45.4446 47.1250
|
| 42 |
+
S 36.1007 45.5402 47.0387
|
| 43 |
+
S 35.8886 45.5517 46.9111
|
| 44 |
+
S 35.6977 45.4478 46.7219
|
| 45 |
+
S 35.3788 45.3364 46.5780
|
| 46 |
+
S 35.1025 45.2172 46.3805
|
| 47 |
+
S 34.8801 45.0960 46.2139
|
4cbt_ligand_native_401/MCpath24.xyz
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
52
|
| 2 |
+
52
|
| 3 |
+
S 38.5165 45.4900 47.8676
|
| 4 |
+
S 38.5609 45.5291 47.8992
|
| 5 |
+
S 38.6267 45.5691 47.9788
|
| 6 |
+
S 38.7370 45.5559 48.0119
|
| 7 |
+
S 38.7596 45.5448 48.0190
|
| 8 |
+
S 38.7699 45.6116 48.0584
|
| 9 |
+
S 38.8803 45.5477 48.1004
|
| 10 |
+
S 38.9767 45.4135 48.2082
|
| 11 |
+
S 38.9783 45.3763 48.2986
|
| 12 |
+
S 38.9240 45.3713 48.3957
|
| 13 |
+
S 38.7585 45.4167 48.4879
|
| 14 |
+
S 38.5372 45.4116 48.5328
|
| 15 |
+
S 38.4351 45.3434 48.5615
|
| 16 |
+
S 38.3622 45.1973 48.5341
|
| 17 |
+
S 38.3883 45.0005 48.5341
|
| 18 |
+
S 38.3681 44.7055 48.5340
|
| 19 |
+
S 38.3392 44.4647 48.4753
|
| 20 |
+
S 38.2494 44.3471 48.3644
|
| 21 |
+
S 38.1043 44.3246 48.3152
|
| 22 |
+
S 37.9336 44.3361 48.4006
|
| 23 |
+
S 37.7902 44.3485 48.4976
|
| 24 |
+
S 37.6176 44.3794 48.5567
|
| 25 |
+
S 37.4867 44.4573 48.5714
|
| 26 |
+
S 37.4272 44.5517 48.4836
|
| 27 |
+
S 37.5016 44.5154 48.3338
|
| 28 |
+
S 37.5491 44.6013 48.2619
|
| 29 |
+
S 37.5255 44.6922 48.2887
|
| 30 |
+
S 37.4798 44.7576 48.2681
|
| 31 |
+
S 37.3892 44.6686 48.2726
|
| 32 |
+
S 37.2641 44.5662 48.2559
|
| 33 |
+
S 37.1733 44.5306 48.2244
|
| 34 |
+
S 37.0583 44.6621 48.1809
|
| 35 |
+
S 36.9254 44.7953 48.2238
|
| 36 |
+
S 36.8698 44.8180 48.2237
|
| 37 |
+
S 36.7956 44.6385 48.1732
|
| 38 |
+
S 36.6512 44.5506 48.2096
|
| 39 |
+
S 36.4700 44.4833 48.2416
|
| 40 |
+
S 36.2927 44.3937 48.2880
|
| 41 |
+
S 36.1469 44.3229 48.2838
|
| 42 |
+
S 36.1376 44.3219 48.2113
|
| 43 |
+
S 36.0930 44.3649 48.1527
|
| 44 |
+
S 35.9658 44.3112 48.1167
|
| 45 |
+
S 35.8312 44.2621 48.0903
|
| 46 |
+
S 35.7162 44.3635 48.0261
|
| 47 |
+
S 35.5543 44.4920 47.9133
|
| 48 |
+
S 35.3807 44.5569 47.7812
|
| 49 |
+
S 35.1643 44.5079 47.7362
|
| 50 |
+
S 34.9371 44.3608 47.6815
|
| 51 |
+
S 34.7225 44.2312 47.5410
|
| 52 |
+
S 34.5296 44.2001 47.3295
|
| 53 |
+
S 34.3601 44.2692 47.1606
|
| 54 |
+
S 34.2419 44.3569 47.0264
|
4cbt_ligand_native_401/MCpath25.xyz
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
115
|
| 2 |
+
115
|
| 3 |
+
S 38.7921 45.9152 48.6415
|
| 4 |
+
S 38.8007 45.8331 48.5301
|
| 5 |
+
S 38.7871 45.7439 48.3967
|
| 6 |
+
S 38.7567 45.6052 48.3431
|
| 7 |
+
S 38.6699 45.5996 48.4071
|
| 8 |
+
S 38.5526 45.6418 48.4675
|
| 9 |
+
S 38.5398 45.6356 48.4554
|
| 10 |
+
S 38.5427 45.6735 48.4675
|
| 11 |
+
S 38.5717 45.6705 48.4592
|
| 12 |
+
S 38.5947 45.6008 48.3673
|
| 13 |
+
S 38.6470 45.5349 48.3561
|
| 14 |
+
S 38.6939 45.4102 48.4402
|
| 15 |
+
S 38.7782 45.3468 48.5394
|
| 16 |
+
S 38.7418 45.3359 48.6042
|
| 17 |
+
S 38.6632 45.3953 48.5740
|
| 18 |
+
S 38.4945 45.5132 48.5659
|
| 19 |
+
S 38.4083 45.6168 48.5233
|
| 20 |
+
S 38.3990 45.6365 48.4648
|
| 21 |
+
S 38.4280 45.7133 48.4496
|
| 22 |
+
S 38.4751 45.7453 48.4197
|
| 23 |
+
S 38.5125 45.7454 48.4280
|
| 24 |
+
S 38.5631 45.7463 48.4135
|
| 25 |
+
S 38.6194 45.7214 48.3865
|
| 26 |
+
S 38.6132 45.5547 48.3370
|
| 27 |
+
S 38.5976 45.4429 48.2802
|
| 28 |
+
S 38.4924 45.4512 48.3207
|
| 29 |
+
S 38.3054 45.4469 48.4245
|
| 30 |
+
S 38.2369 45.3253 48.4922
|
| 31 |
+
S 38.3214 45.2716 48.5449
|
| 32 |
+
S 38.3753 45.3283 48.6308
|
| 33 |
+
S 38.4250 45.4014 48.7039
|
| 34 |
+
S 38.5275 45.4159 48.7609
|
| 35 |
+
S 38.6314 45.4215 48.8261
|
| 36 |
+
S 38.6960 45.3805 48.8834
|
| 37 |
+
S 38.6559 45.4144 48.8452
|
| 38 |
+
S 38.5768 45.4702 48.8434
|
| 39 |
+
S 38.5316 45.4730 48.7612
|
| 40 |
+
S 38.5422 45.4746 48.7245
|
| 41 |
+
S 38.5035 45.4690 48.7503
|
| 42 |
+
S 38.4501 45.4831 48.7138
|
| 43 |
+
S 38.3536 45.5315 48.6401
|
| 44 |
+
S 38.2610 45.5472 48.5750
|
| 45 |
+
S 38.2415 45.5080 48.4879
|
| 46 |
+
S 38.2780 45.4567 48.4061
|
| 47 |
+
S 38.2443 45.4467 48.3977
|
| 48 |
+
S 38.1654 45.4341 48.4000
|
| 49 |
+
S 37.9506 45.4478 48.4526
|
| 50 |
+
S 37.3755 45.5708 48.5562
|
| 51 |
+
S 36.8264 45.5552 48.5437
|
| 52 |
+
S 36.5018 45.4332 48.4199
|
| 53 |
+
S 36.1975 45.4035 48.2079
|
| 54 |
+
S 35.9940 45.4986 47.9906
|
| 55 |
+
S 36.0351 45.7022 47.8003
|
| 56 |
+
S 36.2024 45.7679 47.8438
|
| 57 |
+
S 36.4142 45.7586 47.7892
|
| 58 |
+
S 36.5002 45.8157 47.7416
|
| 59 |
+
S 36.5042 45.7975 47.8028
|
| 60 |
+
S 36.5738 45.7507 47.7857
|
| 61 |
+
S 36.6436 45.7533 47.8018
|
| 62 |
+
S 36.7304 45.7699 47.7841
|
| 63 |
+
S 36.8241 45.7745 47.7320
|
| 64 |
+
S 36.8935 45.7626 47.6412
|
| 65 |
+
S 36.8497 45.7955 47.6110
|
| 66 |
+
S 36.7555 45.8466 47.6474
|
| 67 |
+
S 36.6855 45.9234 47.6437
|
| 68 |
+
S 36.7565 45.8763 47.5554
|
| 69 |
+
S 36.7433 45.8019 47.4105
|
| 70 |
+
S 36.6009 45.7492 47.3349
|
| 71 |
+
S 36.4328 45.6117 47.4024
|
| 72 |
+
S 36.1971 45.5054 47.4443
|
| 73 |
+
S 36.0065 45.3546 47.3906
|
| 74 |
+
S 35.7512 45.2637 47.3657
|
| 75 |
+
S 35.3956 45.3033 47.3404
|
| 76 |
+
S 35.0197 45.2275 47.1983
|
| 77 |
+
S 34.6719 45.1736 47.0984
|
| 78 |
+
S 34.3264 45.1897 47.1171
|
| 79 |
+
S 34.1218 45.1907 47.1442
|
| 80 |
+
S 34.1745 45.2031 47.1673
|
| 81 |
+
S 34.3807 45.3160 47.1080
|
| 82 |
+
S 34.5160 45.3781 47.0844
|
| 83 |
+
S 34.5805 45.4764 47.0080
|
| 84 |
+
S 34.6122 45.5924 46.9346
|
| 85 |
+
S 34.6150 45.6773 46.8611
|
| 86 |
+
S 34.5528 45.6728 46.6678
|
| 87 |
+
S 34.3304 45.6526 46.4450
|
| 88 |
+
S 33.9974 45.6586 46.2040
|
| 89 |
+
S 33.7652 45.6498 46.1047
|
| 90 |
+
S 33.5342 45.7159 46.0765
|
| 91 |
+
S 33.4065 45.8093 46.0150
|
| 92 |
+
S 33.4400 45.8163 45.9404
|
| 93 |
+
S 33.4419 45.8553 45.8745
|
| 94 |
+
S 33.4216 45.9283 45.8415
|
| 95 |
+
S 33.4356 45.9297 45.8873
|
| 96 |
+
S 33.4670 45.7969 45.9004
|
| 97 |
+
S 33.4758 45.6920 45.9447
|
| 98 |
+
S 33.4949 45.7763 45.8828
|
| 99 |
+
S 33.4809 45.8140 45.7897
|
| 100 |
+
S 33.4995 45.7702 45.6660
|
| 101 |
+
S 33.5140 45.6938 45.5967
|
| 102 |
+
S 33.4751 45.5535 45.5541
|
| 103 |
+
S 33.4492 45.4302 45.4041
|
| 104 |
+
S 33.5252 45.4821 45.1599
|
| 105 |
+
S 33.6561 45.4922 44.9371
|
| 106 |
+
S 33.6916 45.5194 44.6838
|
| 107 |
+
S 33.7000 45.6030 44.4531
|
| 108 |
+
S 33.7833 45.7253 44.2686
|
| 109 |
+
S 33.9175 45.7403 44.1547
|
| 110 |
+
S 34.0097 45.7323 44.1476
|
| 111 |
+
S 34.0324 45.8468 44.2698
|
| 112 |
+
S 34.0129 45.9699 44.3638
|
| 113 |
+
S 33.8955 46.0517 44.3917
|
| 114 |
+
S 33.6963 46.0128 44.4044
|
| 115 |
+
S 33.4856 45.9642 44.3996
|
| 116 |
+
S 33.2784 46.0260 44.3381
|
| 117 |
+
S 33.0339 46.0050 44.3379
|
4cbt_ligand_native_401/MCpath26.xyz
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 38.7260 45.7642 48.2579
|
| 4 |
+
S 38.6625 45.6981 48.1918
|
| 5 |
+
S 38.7016 45.6280 48.2149
|
| 6 |
+
S 38.6977 45.5470 48.1639
|
| 7 |
+
S 38.6317 45.5264 48.1013
|
| 8 |
+
S 38.5337 45.4181 48.2020
|
| 9 |
+
S 38.4871 45.3840 48.3882
|
| 10 |
+
S 38.5756 45.4517 48.5619
|
| 11 |
+
S 38.6197 45.5599 48.6814
|
| 12 |
+
S 38.6927 45.6156 48.8002
|
| 13 |
+
S 38.7227 45.6778 48.8886
|
| 14 |
+
S 38.6738 45.7401 48.9342
|
| 15 |
+
S 38.5448 45.7857 48.8871
|
| 16 |
+
S 38.3794 45.8442 48.7652
|
| 17 |
+
S 38.3543 45.8018 48.7056
|
| 18 |
+
S 38.4277 45.7060 48.6109
|
| 19 |
+
S 38.4216 45.4673 48.5051
|
| 20 |
+
S 38.3803 45.3742 48.4475
|
| 21 |
+
S 38.3966 45.3999 48.3434
|
| 22 |
+
S 38.4594 45.4448 48.1681
|
| 23 |
+
S 38.5579 45.4808 48.0728
|
| 24 |
+
S 38.5569 45.5819 48.0452
|
| 25 |
+
S 38.5567 45.5676 47.9373
|
| 26 |
+
S 38.5971 45.5343 47.7323
|
| 27 |
+
S 38.6467 45.5314 47.5328
|
| 28 |
+
S 38.6593 45.4955 47.3256
|
| 29 |
+
S 38.6832 45.4555 47.1491
|
| 30 |
+
S 38.6935 45.5195 47.0280
|
| 31 |
+
S 38.7271 45.5799 46.9368
|
| 32 |
+
S 38.7126 45.7146 47.0303
|
| 33 |
+
S 38.7062 45.8183 47.1271
|
| 34 |
+
S 38.6279 45.8434 47.2173
|
| 35 |
+
S 38.5637 45.9195 47.1833
|
| 36 |
+
S 38.5695 45.9265 47.0414
|
| 37 |
+
S 38.5779 45.8571 47.0014
|
| 38 |
+
S 38.5059 45.6692 47.0036
|
| 39 |
+
S 38.4113 45.3652 46.9196
|
| 40 |
+
S 38.3068 45.2656 46.8583
|
| 41 |
+
S 38.2389 45.2619 46.8077
|
| 42 |
+
S 38.3035 45.2254 46.8232
|
| 43 |
+
S 38.4566 45.2524 46.8161
|
| 44 |
+
S 38.5754 45.3862 46.8251
|
| 45 |
+
S 38.6251 45.5414 46.8168
|
| 46 |
+
S 38.6473 45.6786 46.6930
|
| 47 |
+
S 38.5338 45.8983 46.6236
|
| 48 |
+
S 38.4882 45.9876 46.5025
|
| 49 |
+
S 38.5019 45.9338 46.3392
|
| 50 |
+
S 38.4469 45.8029 46.2770
|
| 51 |
+
S 38.3676 45.7329 46.2488
|
| 52 |
+
S 38.3252 45.7574 46.2380
|
| 53 |
+
S 38.2968 45.7614 46.2799
|
| 54 |
+
S 38.2210 45.7247 46.3181
|
| 55 |
+
S 37.9321 45.6402 46.3109
|
| 56 |
+
S 37.5284 45.5137 46.2537
|
| 57 |
+
S 37.0160 45.4546 46.0616
|
| 58 |
+
S 36.6322 45.3983 45.9574
|
| 59 |
+
S 36.3353 45.4427 45.9479
|
| 60 |
+
S 36.1412 45.4665 45.8754
|
| 61 |
+
S 36.0170 45.3664 45.7743
|
| 62 |
+
S 35.9528 45.2641 45.7039
|
| 63 |
+
S 36.0391 45.1376 45.6642
|
| 64 |
+
S 36.1233 45.0897 45.6623
|
| 65 |
+
S 36.2033 45.1667 45.6874
|
| 66 |
+
S 36.1759 45.1866 45.7059
|
| 67 |
+
S 36.1521 45.1934 45.7219
|
| 68 |
+
S 36.1449 45.2471 45.7381
|
| 69 |
+
S 36.0897 45.3342 45.7947
|
| 70 |
+
S 36.0234 45.3763 45.8376
|
| 71 |
+
S 35.9493 45.3931 45.7955
|
| 72 |
+
S 35.8524 45.4551 45.7224
|
| 73 |
+
S 35.7735 45.4576 45.5555
|
| 74 |
+
S 35.5901 45.3668 45.4040
|
| 75 |
+
S 35.3843 45.2964 45.2414
|
| 76 |
+
S 35.0720 45.2675 45.0746
|
| 77 |
+
S 34.8709 45.2774 44.9287
|
| 78 |
+
S 34.6914 45.3397 44.8986
|
| 79 |
+
S 34.6334 45.3314 44.8312
|
| 80 |
+
S 34.5040 45.2939 44.6457
|
| 81 |
+
S 34.3593 45.2510 44.3838
|
| 82 |
+
S 34.2290 45.2387 44.1382
|
| 83 |
+
S 34.1632 45.2557 43.8922
|
| 84 |
+
S 34.0636 45.2601 43.7193
|
| 85 |
+
S 34.0749 45.3454 43.6729
|
| 86 |
+
S 34.1470 45.3929 43.7362
|
| 87 |
+
S 34.2028 45.4525 43.7850
|
| 88 |
+
S 34.2000 45.4315 43.8131
|
| 89 |
+
S 34.1505 45.4345 43.7323
|
| 90 |
+
S 34.0331 45.4906 43.6091
|
| 91 |
+
S 33.8922 45.4996 43.6019
|
| 92 |
+
S 33.8299 45.4428 43.5392
|
| 93 |
+
S 33.8312 45.4085 43.4699
|
| 94 |
+
S 33.7247 45.4180 43.5668
|
| 95 |
+
S 33.6014 45.4756 43.7390
|
| 96 |
+
S 33.5060 45.5659 43.8019
|
| 97 |
+
S 33.4943 45.4447 43.6994
|
| 98 |
+
S 33.3900 45.3609 43.5489
|
| 99 |
+
S 33.2589 45.3938 43.4895
|
| 100 |
+
S 33.2007 45.3471 43.5048
|
4cbt_ligand_native_401/MCpath27.xyz
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
+
S 38.5673 45.6396 48.5132
|
| 4 |
+
S 38.5824 45.6419 48.5350
|
| 5 |
+
S 38.5706 45.6106 48.5193
|
| 6 |
+
S 38.4134 45.6277 48.5159
|
| 7 |
+
S 38.3297 45.6304 48.4579
|
| 8 |
+
S 38.3627 45.5918 48.3881
|
| 9 |
+
S 38.4942 45.5268 48.5020
|
| 10 |
+
S 38.5911 45.5663 48.6639
|
| 11 |
+
S 38.7200 45.6567 48.7409
|
| 12 |
+
S 38.7380 45.7493 48.6872
|
| 13 |
+
S 38.7710 45.7856 48.4888
|
| 14 |
+
S 38.7277 45.8019 48.4092
|
| 15 |
+
S 38.6467 45.7751 48.3791
|
| 16 |
+
S 38.6237 45.6451 48.4110
|
| 17 |
+
S 38.6202 45.4712 48.5105
|
| 18 |
+
S 38.5817 45.4489 48.5364
|
| 19 |
+
S 38.5327 45.5160 48.5057
|
| 20 |
+
S 38.5992 45.5193 48.4645
|
| 21 |
+
S 38.6587 45.4141 48.3578
|
| 22 |
+
S 38.6863 45.3412 48.4426
|
| 23 |
+
S 38.6231 45.3116 48.5267
|
| 24 |
+
S 38.6158 45.2139 48.5464
|
| 25 |
+
S 38.6263 45.1443 48.5235
|
| 26 |
+
S 38.5734 45.1191 48.5276
|
| 27 |
+
S 38.5649 45.0129 48.4593
|
| 28 |
+
S 38.5480 44.8815 48.3423
|
| 29 |
+
S 38.5011 44.8086 48.2753
|
| 30 |
+
S 38.4816 44.8339 48.2169
|
| 31 |
+
S 38.5787 44.8298 48.1931
|
| 32 |
+
S 38.6383 44.7574 48.2363
|
| 33 |
+
S 38.6557 44.5334 48.3543
|
| 34 |
+
S 38.6407 44.3826 48.4380
|
| 35 |
+
S 38.6102 44.3980 48.3512
|
| 36 |
+
S 38.6121 44.2676 48.3846
|
| 37 |
+
S 38.6652 44.1136 48.3273
|
| 38 |
+
S 38.6824 44.0004 48.2016
|
| 39 |
+
S 38.5726 43.8849 48.2386
|
| 40 |
+
S 38.5109 43.7910 48.4425
|
| 41 |
+
S 38.5282 43.8482 48.5221
|
| 42 |
+
S 38.5216 43.8691 48.5983
|
| 43 |
+
S 38.4519 43.7871 48.7171
|
| 44 |
+
S 38.4150 43.7332 48.6256
|
| 45 |
+
S 38.3913 43.5745 48.5261
|
| 46 |
+
S 38.1813 43.5032 48.6208
|
| 47 |
+
S 37.9772 43.5248 48.5955
|
| 48 |
+
S 37.7706 43.5742 48.5418
|
| 49 |
+
S 37.5030 43.6315 48.4163
|
| 50 |
+
S 37.3063 43.6549 48.2065
|
| 51 |
+
S 37.1001 43.7255 47.9906
|
| 52 |
+
S 36.9076 43.9658 47.8099
|
| 53 |
+
S 36.8675 44.1740 47.6235
|
| 54 |
+
S 36.7826 44.3206 47.4792
|
| 55 |
+
S 36.6053 44.4428 47.4054
|
| 56 |
+
S 36.4263 44.6020 47.3139
|
| 57 |
+
S 36.2171 44.8019 47.3013
|
| 58 |
+
S 36.1448 44.8227 47.2332
|
| 59 |
+
S 36.2049 44.6596 47.2486
|
| 60 |
+
S 36.2445 44.5733 47.1507
|
| 61 |
+
S 36.3051 44.4679 47.0580
|
| 62 |
+
S 36.3931 44.4684 46.9606
|
| 63 |
+
S 36.5746 44.4854 46.8596
|
| 64 |
+
S 36.7296 44.5353 46.7461
|
| 65 |
+
S 36.7926 44.5626 46.5980
|
| 66 |
+
S 36.6995 44.5459 46.5497
|
| 67 |
+
S 36.5359 44.5220 46.4440
|
| 68 |
+
S 36.3994 44.3963 46.3866
|
| 69 |
+
S 36.3331 44.3329 46.3543
|
| 70 |
+
S 36.3541 44.3210 46.3040
|
| 71 |
+
S 36.4281 44.4141 46.2321
|
| 72 |
+
S 36.4185 44.5216 46.2658
|
| 73 |
+
S 36.3864 44.5544 46.2480
|
| 74 |
+
S 36.2943 44.5196 46.1986
|
| 75 |
+
S 36.1254 44.3975 46.1330
|
| 76 |
+
S 35.8187 44.3597 46.0984
|
| 77 |
+
S 35.5065 44.3856 46.0845
|
| 78 |
+
S 35.3989 44.4626 45.9655
|
| 79 |
+
S 35.3270 44.4454 45.6110
|
| 80 |
+
S 35.1637 44.3497 45.3626
|
4cbt_ligand_native_401/MCpath28.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
+
S 38.6456 45.4238 48.3057
|
| 4 |
+
S 38.5543 45.4726 48.2600
|
| 5 |
+
S 38.5758 45.5781 48.3091
|
| 6 |
+
S 38.5807 45.6141 48.4786
|
| 7 |
+
S 38.5768 45.5393 48.5203
|
| 8 |
+
S 38.5787 45.4297 48.4836
|
| 9 |
+
S 38.5313 45.4871 48.3647
|
| 10 |
+
S 38.4930 45.6111 48.3790
|
| 11 |
+
S 38.5435 45.6131 48.4346
|
| 12 |
+
S 38.6022 45.4857 48.4797
|
| 13 |
+
S 38.5678 45.5738 48.4566
|
| 14 |
+
S 38.5400 45.6751 48.4403
|
| 15 |
+
S 38.4592 45.6867 48.4091
|
| 16 |
+
S 38.3167 45.5561 48.3839
|
| 17 |
+
S 38.2264 45.5093 48.3311
|
| 18 |
+
S 38.4384 45.6110 48.3099
|
| 19 |
+
S 38.6354 45.6434 48.4330
|
| 20 |
+
S 38.8240 45.6868 48.5390
|
| 21 |
+
S 38.8388 45.7019 48.6527
|
| 22 |
+
S 38.7165 45.7415 48.6509
|
| 23 |
+
S 38.7326 45.7522 48.5266
|
| 24 |
+
S 38.7460 45.7498 48.4245
|
| 25 |
+
S 38.6627 45.7066 48.5056
|
| 26 |
+
S 38.6384 45.5344 48.5152
|
| 27 |
+
S 38.5611 45.4597 48.4084
|
| 28 |
+
S 38.4734 45.5338 48.3083
|
| 29 |
+
S 38.5031 45.5749 48.2796
|
| 30 |
+
S 38.5717 45.5422 48.3698
|
| 31 |
+
S 38.5688 45.4926 48.5026
|
| 32 |
+
S 38.4315 45.3864 48.5414
|
| 33 |
+
S 38.2504 45.3364 48.4405
|
| 34 |
+
S 38.1357 45.3772 48.3804
|
| 35 |
+
S 37.8869 45.3879 48.4080
|
| 36 |
+
S 37.5552 45.2841 48.3651
|
| 37 |
+
S 37.1756 45.2395 48.3376
|
| 38 |
+
S 37.0347 45.3330 48.2352
|
| 39 |
+
S 37.0954 45.4631 48.2742
|
| 40 |
+
S 37.1728 45.6481 48.3256
|
| 41 |
+
S 37.1091 45.7035 48.4541
|
| 42 |
+
S 37.0457 45.5939 48.6596
|
| 43 |
+
S 37.0610 45.7352 48.7191
|
| 44 |
+
S 37.0815 45.8561 48.6388
|
| 45 |
+
S 37.0610 45.9395 48.5470
|
| 46 |
+
S 36.9863 45.9345 48.5477
|
| 47 |
+
S 36.8389 45.9242 48.5177
|
| 48 |
+
S 36.7131 45.8086 48.5039
|
| 49 |
+
S 36.5249 45.6635 48.4931
|
| 50 |
+
S 36.1833 45.5448 48.4354
|
| 51 |
+
S 35.9326 45.4328 48.3155
|
| 52 |
+
S 35.8907 45.4180 48.1488
|
| 53 |
+
S 35.8925 45.3957 48.0251
|
| 54 |
+
S 35.8628 45.3877 47.9198
|
| 55 |
+
S 35.8426 45.3733 47.6912
|
| 56 |
+
S 35.7403 45.4091 47.4365
|
| 57 |
+
S 35.6125 45.4792 47.2434
|
| 58 |
+
S 35.4569 45.5076 47.1738
|
| 59 |
+
S 35.3696 45.4425 47.0818
|
| 60 |
+
S 35.3616 45.4175 46.8427
|
| 61 |
+
S 35.3789 45.4745 46.6733
|
| 62 |
+
S 35.3694 45.4912 46.6672
|
| 63 |
+
S 35.4820 45.4243 46.6277
|
| 64 |
+
S 35.6573 45.3333 46.5577
|
| 65 |
+
S 35.7741 45.2627 46.5507
|
| 66 |
+
S 35.8465 45.3609 46.5792
|
| 67 |
+
S 35.9682 45.4615 46.6122
|
| 68 |
+
S 36.0679 45.5594 46.5668
|
| 69 |
+
S 36.0468 45.6387 46.5619
|
| 70 |
+
S 35.9898 45.6189 46.5603
|
| 71 |
+
S 35.8612 45.4624 46.5243
|
| 72 |
+
S 35.7093 45.3614 46.4483
|
| 73 |
+
S 35.4847 45.3639 46.3531
|
| 74 |
+
S 35.1843 45.3940 46.2381
|
| 75 |
+
S 34.9161 45.4239 46.1144
|
| 76 |
+
S 34.6712 45.3646 45.9045
|
| 77 |
+
S 34.4242 45.3076 45.6447
|
| 78 |
+
S 34.1725 45.2723 45.4996
|
| 79 |
+
S 33.9438 45.2956 45.6374
|
| 80 |
+
S 33.8257 45.2480 45.5905
|
| 81 |
+
S 33.7479 45.2813 45.4907
|
| 82 |
+
S 33.6302 45.3938 45.3923
|
| 83 |
+
S 33.4160 45.5624 45.4272
|
| 84 |
+
S 33.2397 45.6001 45.5273
|
4cbt_ligand_native_401/MCpath29.xyz
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
142
|
| 2 |
+
142
|
| 3 |
+
S 38.5061 45.3237 48.3784
|
| 4 |
+
S 38.3959 45.3763 48.4241
|
| 5 |
+
S 38.3583 45.4118 48.4884
|
| 6 |
+
S 38.3133 45.4894 48.4446
|
| 7 |
+
S 38.3697 45.4918 48.3056
|
| 8 |
+
S 38.4402 45.4723 48.2777
|
| 9 |
+
S 38.4932 45.5285 48.2680
|
| 10 |
+
S 38.6910 45.5923 48.2470
|
| 11 |
+
S 38.7947 45.5402 48.2039
|
| 12 |
+
S 38.8789 45.3966 48.1978
|
| 13 |
+
S 38.9093 45.2829 48.3349
|
| 14 |
+
S 38.9009 45.2472 48.4865
|
| 15 |
+
S 38.6785 45.3336 48.5738
|
| 16 |
+
S 38.5498 45.3824 48.6218
|
| 17 |
+
S 38.5270 45.3600 48.6566
|
| 18 |
+
S 38.5469 45.2972 48.5574
|
| 19 |
+
S 38.5582 45.3055 48.4730
|
| 20 |
+
S 38.5564 45.3702 48.4548
|
| 21 |
+
S 38.5530 45.4106 48.4722
|
| 22 |
+
S 38.6387 45.4318 48.3964
|
| 23 |
+
S 38.6001 45.5606 48.3964
|
| 24 |
+
S 38.4822 45.5856 48.4213
|
| 25 |
+
S 38.3933 45.5446 48.3022
|
| 26 |
+
S 38.3494 45.5821 48.2978
|
| 27 |
+
S 38.3181 45.6750 48.3651
|
| 28 |
+
S 38.3291 45.7674 48.3828
|
| 29 |
+
S 38.3581 45.7873 48.4586
|
| 30 |
+
S 38.3960 45.7565 48.4721
|
| 31 |
+
S 38.3877 45.6958 48.5107
|
| 32 |
+
S 38.4266 45.5555 48.4440
|
| 33 |
+
S 38.5157 45.4371 48.4286
|
| 34 |
+
S 38.4314 45.3778 48.5532
|
| 35 |
+
S 38.3094 45.3869 48.5729
|
| 36 |
+
S 38.2785 45.4596 48.4246
|
| 37 |
+
S 38.3721 45.4760 48.3040
|
| 38 |
+
S 38.3888 45.4854 48.4599
|
| 39 |
+
S 38.4129 45.5217 48.6249
|
| 40 |
+
S 38.4687 45.5881 48.7867
|
| 41 |
+
S 38.5854 45.5848 48.8426
|
| 42 |
+
S 38.7088 45.5569 48.7777
|
| 43 |
+
S 38.7566 45.6231 48.7080
|
| 44 |
+
S 38.6765 45.6933 48.6709
|
| 45 |
+
S 38.6628 45.8163 48.6108
|
| 46 |
+
S 38.6183 45.9577 48.5256
|
| 47 |
+
S 38.4370 46.0016 48.5252
|
| 48 |
+
S 38.4267 45.9162 48.4932
|
| 49 |
+
S 38.4278 45.7448 48.4840
|
| 50 |
+
S 38.4317 45.7128 48.5588
|
| 51 |
+
S 38.4780 45.7886 48.6328
|
| 52 |
+
S 38.5634 45.8228 48.5045
|
| 53 |
+
S 38.6566 45.7394 48.4153
|
| 54 |
+
S 38.6929 45.5546 48.4616
|
| 55 |
+
S 38.6875 45.3647 48.4722
|
| 56 |
+
S 38.6599 45.3076 48.4639
|
| 57 |
+
S 38.6654 45.2879 48.4476
|
| 58 |
+
S 38.6420 45.2819 48.4076
|
| 59 |
+
S 38.5177 45.3249 48.4108
|
| 60 |
+
S 38.4214 45.4090 48.4862
|
| 61 |
+
S 38.3407 45.4719 48.5358
|
| 62 |
+
S 38.3957 45.4861 48.5722
|
| 63 |
+
S 38.4737 45.5250 48.5467
|
| 64 |
+
S 38.4310 45.5510 48.5664
|
| 65 |
+
S 38.3478 45.6300 48.5776
|
| 66 |
+
S 38.2899 45.6957 48.5457
|
| 67 |
+
S 38.3066 45.7536 48.4886
|
| 68 |
+
S 38.3458 45.7333 48.5989
|
| 69 |
+
S 38.3632 45.6523 48.6587
|
| 70 |
+
S 38.4586 45.5168 48.6184
|
| 71 |
+
S 38.5240 45.4444 48.5696
|
| 72 |
+
S 38.5530 45.3701 48.5529
|
| 73 |
+
S 38.4714 45.3385 48.5123
|
| 74 |
+
S 38.5205 45.3460 48.4531
|
| 75 |
+
S 38.5679 45.3481 48.4497
|
| 76 |
+
S 38.5739 45.3246 48.4907
|
| 77 |
+
S 38.5695 45.2731 48.5134
|
| 78 |
+
S 38.5639 45.3541 48.5127
|
| 79 |
+
S 38.5192 45.4995 48.5711
|
| 80 |
+
S 38.4705 45.5398 48.5665
|
| 81 |
+
S 38.4302 45.4295 48.5800
|
| 82 |
+
S 38.3988 45.3380 48.4679
|
| 83 |
+
S 38.3587 45.2982 48.4016
|
| 84 |
+
S 38.2992 45.2551 48.4498
|
| 85 |
+
S 38.2828 45.2539 48.4764
|
| 86 |
+
S 38.3811 45.2740 48.4804
|
| 87 |
+
S 38.4843 45.3444 48.5902
|
| 88 |
+
S 38.5846 45.4327 48.7849
|
| 89 |
+
S 38.7085 45.4841 48.7990
|
| 90 |
+
S 38.7694 45.5516 48.8318
|
| 91 |
+
S 38.6697 45.6348 48.7749
|
| 92 |
+
S 38.6021 45.6815 48.6298
|
| 93 |
+
S 38.5191 45.6251 48.4610
|
| 94 |
+
S 38.4424 45.5806 48.3701
|
| 95 |
+
S 38.3779 45.5746 48.3966
|
| 96 |
+
S 38.4661 45.5474 48.2703
|
| 97 |
+
S 38.5434 45.5128 48.2091
|
| 98 |
+
S 38.5304 45.6228 48.1598
|
| 99 |
+
S 38.5584 45.7256 48.1173
|
| 100 |
+
S 38.6116 45.7901 48.1549
|
| 101 |
+
S 38.7087 45.7799 48.2903
|
| 102 |
+
S 38.7534 45.8082 48.3989
|
| 103 |
+
S 38.6989 45.8977 48.4547
|
| 104 |
+
S 38.7396 45.9796 48.4236
|
| 105 |
+
S 38.7441 46.0319 48.4455
|
| 106 |
+
S 38.7494 45.9468 48.4481
|
| 107 |
+
S 38.7135 45.8233 48.4470
|
| 108 |
+
S 38.6243 45.7056 48.5832
|
| 109 |
+
S 38.5136 45.6819 48.6168
|
| 110 |
+
S 38.5475 45.6346 48.6045
|
| 111 |
+
S 38.6396 45.6052 48.6863
|
| 112 |
+
S 38.6176 45.4976 48.8040
|
| 113 |
+
S 38.5671 45.4572 48.8393
|
| 114 |
+
S 38.5800 45.4113 48.7814
|
| 115 |
+
S 38.4898 45.2742 48.6824
|
| 116 |
+
S 38.4576 45.2222 48.6223
|
| 117 |
+
S 38.5228 45.1980 48.5630
|
| 118 |
+
S 38.4747 45.1888 48.5294
|
| 119 |
+
S 38.4167 45.1183 48.5820
|
| 120 |
+
S 38.3682 44.4933 48.6026
|
| 121 |
+
S 38.2836 43.4484 48.4600
|
| 122 |
+
S 38.0066 42.8753 48.4947
|
| 123 |
+
S 37.6854 42.7341 48.5729
|
| 124 |
+
S 37.4331 42.7879 48.5876
|
| 125 |
+
S 37.3492 42.9097 48.4170
|
| 126 |
+
S 37.4651 43.1910 48.2457
|
| 127 |
+
S 37.3675 43.4789 48.2035
|
| 128 |
+
S 37.1092 43.5502 48.1183
|
| 129 |
+
S 36.8441 43.6902 48.0517
|
| 130 |
+
S 36.7361 43.8166 47.8214
|
| 131 |
+
S 36.6772 43.9167 47.5006
|
| 132 |
+
S 36.5056 44.0246 47.2942
|
| 133 |
+
S 36.2724 44.0691 47.1209
|
| 134 |
+
S 36.0153 44.1521 46.9481
|
| 135 |
+
S 35.8344 44.3652 46.7728
|
| 136 |
+
S 35.8119 44.5873 46.6389
|
| 137 |
+
S 35.8575 44.6836 46.6266
|
| 138 |
+
S 35.8611 44.7745 46.6733
|
| 139 |
+
S 35.8092 44.9082 46.6571
|
| 140 |
+
S 35.6926 44.9885 46.6344
|
| 141 |
+
S 35.5639 45.0368 46.5520
|
| 142 |
+
S 35.4192 45.0089 46.4926
|
| 143 |
+
S 35.2771 44.9145 46.4077
|
| 144 |
+
S 35.1998 44.8569 46.3478
|
4cbt_ligand_native_401/MCpath3.xyz
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
114
|
| 2 |
+
114
|
| 3 |
+
S 38.4497 45.4586 48.1082
|
| 4 |
+
S 38.4875 45.4243 48.0689
|
| 5 |
+
S 38.3868 45.4104 48.1292
|
| 6 |
+
S 38.3805 45.4015 48.2442
|
| 7 |
+
S 38.4471 45.3900 48.3706
|
| 8 |
+
S 38.5607 45.3506 48.4343
|
| 9 |
+
S 38.6189 45.3459 48.4209
|
| 10 |
+
S 38.6550 45.3762 48.3617
|
| 11 |
+
S 38.6396 45.4135 48.4118
|
| 12 |
+
S 38.5436 45.4828 48.5023
|
| 13 |
+
S 38.5522 45.5483 48.5236
|
| 14 |
+
S 38.5873 45.6339 48.4634
|
| 15 |
+
S 38.6433 45.6247 48.4072
|
| 16 |
+
S 38.6077 45.6140 48.4388
|
| 17 |
+
S 38.5626 45.6577 48.4983
|
| 18 |
+
S 38.5283 45.6881 48.6408
|
| 19 |
+
S 38.5758 45.7983 48.6332
|
| 20 |
+
S 38.6341 45.8766 48.6011
|
| 21 |
+
S 38.5675 45.7882 48.6335
|
| 22 |
+
S 38.4120 45.6379 48.7117
|
| 23 |
+
S 38.2899 45.5980 48.7729
|
| 24 |
+
S 38.2324 45.5603 48.7366
|
| 25 |
+
S 38.3673 45.4634 48.6319
|
| 26 |
+
S 38.5091 45.2993 48.4949
|
| 27 |
+
S 38.5717 45.1462 48.3653
|
| 28 |
+
S 38.5585 44.9143 48.3527
|
| 29 |
+
S 38.5133 44.7641 48.3473
|
| 30 |
+
S 38.5457 44.6416 48.2612
|
| 31 |
+
S 38.5901 44.5492 48.3495
|
| 32 |
+
S 38.5595 44.5363 48.4099
|
| 33 |
+
S 38.5366 44.5968 48.5131
|
| 34 |
+
S 38.5274 44.6625 48.5661
|
| 35 |
+
S 38.4968 44.6229 48.6245
|
| 36 |
+
S 38.4221 44.4739 48.7702
|
| 37 |
+
S 38.4431 44.3495 48.8752
|
| 38 |
+
S 38.5206 44.2291 48.8667
|
| 39 |
+
S 38.6028 44.0923 48.7632
|
| 40 |
+
S 38.5497 43.9672 48.6322
|
| 41 |
+
S 38.5001 43.8897 48.6101
|
| 42 |
+
S 38.4723 43.7635 48.5638
|
| 43 |
+
S 38.4690 43.6908 48.4240
|
| 44 |
+
S 38.4361 43.6237 48.4122
|
| 45 |
+
S 38.3827 43.5418 48.4253
|
| 46 |
+
S 38.3644 43.3708 48.4431
|
| 47 |
+
S 38.3413 43.2375 48.4487
|
| 48 |
+
S 38.2821 43.1644 48.4306
|
| 49 |
+
S 38.2327 43.1377 48.3784
|
| 50 |
+
S 38.0622 43.1328 48.4399
|
| 51 |
+
S 37.8351 43.1659 48.5028
|
| 52 |
+
S 37.4897 43.1847 48.4687
|
| 53 |
+
S 36.9634 43.2302 48.3984
|
| 54 |
+
S 36.4495 43.2530 48.3594
|
| 55 |
+
S 36.0722 43.2608 48.1933
|
| 56 |
+
S 35.8794 43.3413 47.9237
|
| 57 |
+
S 35.8712 43.4842 47.7511
|
| 58 |
+
S 35.9192 43.5626 47.6736
|
| 59 |
+
S 35.9645 43.6208 47.7248
|
| 60 |
+
S 36.0200 43.6089 47.6953
|
| 61 |
+
S 36.0572 43.6287 47.6800
|
| 62 |
+
S 36.0950 43.6538 47.6236
|
| 63 |
+
S 36.1404 43.7750 47.6541
|
| 64 |
+
S 36.1970 43.8200 47.6195
|
| 65 |
+
S 36.2911 43.7372 47.6217
|
| 66 |
+
S 36.4047 43.6885 47.4357
|
| 67 |
+
S 36.5099 43.6522 47.2932
|
| 68 |
+
S 36.5586 43.6239 47.2540
|
| 69 |
+
S 36.4586 43.4713 47.1957
|
| 70 |
+
S 36.3011 43.2790 47.0873
|
| 71 |
+
S 36.2168 43.0998 47.1357
|
| 72 |
+
S 36.1417 42.8558 47.2644
|
| 73 |
+
S 35.9724 42.5773 47.4293
|
| 74 |
+
S 35.6941 42.3785 47.5341
|
| 75 |
+
S 35.4560 42.2124 47.4966
|
| 76 |
+
S 35.3073 42.0456 47.4600
|
| 77 |
+
S 35.2454 41.9050 47.4437
|
| 78 |
+
S 35.3598 41.7571 47.3633
|
| 79 |
+
S 35.5097 41.6864 47.3401
|
| 80 |
+
S 35.7154 41.6870 47.3156
|
| 81 |
+
S 35.8195 41.5914 47.3183
|
| 82 |
+
S 35.8600 41.6296 47.3160
|
| 83 |
+
S 35.8525 41.7446 47.3363
|
| 84 |
+
S 35.8311 41.8472 47.4111
|
| 85 |
+
S 35.8386 41.8326 47.4333
|
| 86 |
+
S 35.8757 41.7916 47.3888
|
| 87 |
+
S 35.8010 41.7554 47.3469
|
| 88 |
+
S 35.6221 41.8230 47.3147
|
| 89 |
+
S 35.4344 41.7559 47.3188
|
| 90 |
+
S 35.3533 41.6676 47.3209
|
| 91 |
+
S 35.3438 41.4669 47.3102
|
| 92 |
+
S 35.2886 41.3360 47.2604
|
| 93 |
+
S 35.3427 41.1357 47.3322
|
| 94 |
+
S 35.3763 40.9734 47.5246
|
| 95 |
+
S 35.4280 40.7927 47.6077
|
| 96 |
+
S 35.5390 40.5381 47.6789
|
| 97 |
+
S 35.6217 40.2725 47.7889
|
| 98 |
+
S 35.6773 40.1566 47.8420
|
| 99 |
+
S 35.7379 40.0453 47.8002
|
| 100 |
+
S 35.7704 40.0676 47.7907
|
| 101 |
+
S 35.7460 40.1294 47.6875
|
| 102 |
+
S 35.6458 40.2903 47.6328
|
| 103 |
+
S 35.5094 40.4525 47.6229
|
| 104 |
+
S 35.5078 40.3619 47.6277
|
| 105 |
+
S 35.5291 40.2098 47.7224
|
| 106 |
+
S 35.6627 40.1645 47.7433
|
| 107 |
+
S 35.7995 40.0829 47.7244
|
| 108 |
+
S 35.8342 40.0763 47.6934
|
| 109 |
+
S 35.8772 40.1590 47.6692
|
| 110 |
+
S 35.7243 40.1783 47.7443
|
| 111 |
+
S 35.5934 40.1213 47.6908
|
| 112 |
+
S 35.5947 40.0596 47.4784
|
| 113 |
+
S 35.5693 39.9125 47.2613
|
| 114 |
+
S 35.4645 39.7626 47.2754
|
| 115 |
+
S 35.3137 39.6103 47.3386
|
| 116 |
+
S 35.1690 39.4273 47.3133
|
4cbt_ligand_native_401/MCpath30.xyz
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 38.7086 45.4726 48.4059
|
| 4 |
+
S 38.7158 45.4981 48.3241
|
| 5 |
+
S 38.7044 45.5342 48.3108
|
| 6 |
+
S 38.6309 45.5007 48.3807
|
| 7 |
+
S 38.6448 45.3518 48.2849
|
| 8 |
+
S 38.6661 45.2602 48.2319
|
| 9 |
+
S 38.7155 45.3005 48.2315
|
| 10 |
+
S 38.8343 45.3915 48.3036
|
| 11 |
+
S 38.9149 45.4874 48.4079
|
| 12 |
+
S 38.9493 45.5852 48.5554
|
| 13 |
+
S 38.8845 45.6664 48.6620
|
| 14 |
+
S 38.8692 45.6761 48.5791
|
| 15 |
+
S 38.7323 45.5830 48.4899
|
| 16 |
+
S 38.6173 45.4349 48.4399
|
| 17 |
+
S 38.6646 45.4609 48.2430
|
| 18 |
+
S 38.6728 45.5553 48.0369
|
| 19 |
+
S 38.6319 45.6246 47.9482
|
| 20 |
+
S 38.5208 45.6662 47.7762
|
| 21 |
+
S 38.3761 45.6377 47.6782
|
| 22 |
+
S 38.2247 45.7042 47.5697
|
| 23 |
+
S 38.0292 45.7721 47.5396
|
| 24 |
+
S 37.7846 45.6824 47.5882
|
| 25 |
+
S 37.5822 45.5112 47.5193
|
| 26 |
+
S 37.3374 45.4159 47.4134
|
| 27 |
+
S 37.2426 45.4520 47.2854
|
| 28 |
+
S 37.2366 45.4232 47.1519
|
| 29 |
+
S 37.2142 45.4093 47.1044
|
| 30 |
+
S 37.2066 45.3879 47.1112
|
| 31 |
+
S 37.2463 45.4058 47.1224
|
| 32 |
+
S 37.2096 45.4889 47.2368
|
| 33 |
+
S 37.1826 45.5511 47.2488
|
| 34 |
+
S 37.1651 45.6642 47.2712
|
| 35 |
+
S 37.0659 45.7506 47.3154
|
| 36 |
+
S 36.9337 45.7808 47.4208
|
| 37 |
+
S 36.8564 45.7707 47.5312
|
| 38 |
+
S 36.8152 45.6617 47.5912
|
| 39 |
+
S 36.7251 45.6389 47.6106
|
| 40 |
+
S 36.5797 45.6457 47.6060
|
| 41 |
+
S 36.5744 45.5910 47.4294
|
| 42 |
+
S 36.4676 45.5832 47.3448
|
| 43 |
+
S 36.3979 45.6271 47.3190
|
| 44 |
+
S 36.3152 45.7421 47.2813
|
| 45 |
+
S 36.2496 45.6965 47.1781
|
| 46 |
+
S 36.1377 45.5937 47.0993
|
| 47 |
+
S 35.9159 45.5579 47.1660
|
| 48 |
+
S 35.8602 45.4966 47.1394
|
| 49 |
+
S 35.7624 45.5117 47.1392
|
| 50 |
+
S 35.5575 45.5902 47.1612
|
| 51 |
+
S 35.2151 45.6845 47.0976
|
| 52 |
+
S 34.8679 45.6060 46.9441
|
| 53 |
+
S 34.6931 45.5219 46.7356
|
| 54 |
+
S 34.5125 45.5392 46.5991
|
| 55 |
+
S 34.3004 45.4963 46.5331
|
| 56 |
+
S 34.1170 45.5749 46.4478
|
| 57 |
+
S 33.9399 45.6598 46.3519
|
| 58 |
+
S 33.7771 45.7139 46.2020
|
| 59 |
+
S 33.6919 45.7180 45.9684
|
| 60 |
+
S 33.6891 45.6561 45.7949
|
| 61 |
+
S 33.7188 45.6324 45.6776
|
| 62 |
+
S 33.7568 45.6664 45.6334
|
| 63 |
+
S 33.7770 45.5753 45.6460
|
| 64 |
+
S 33.7898 45.5225 45.6362
|
| 65 |
+
S 33.7900 45.5958 45.6412
|
| 66 |
+
S 33.8574 45.5765 45.7120
|
| 67 |
+
S 33.8838 45.5193 45.7729
|
| 68 |
+
S 33.8368 45.3283 45.8655
|
| 69 |
+
S 33.8104 45.1593 45.9351
|
| 70 |
+
S 33.7242 45.1891 45.9971
|
| 71 |
+
S 33.6230 45.2983 45.9262
|
| 72 |
+
S 33.4963 45.2454 45.7988
|
| 73 |
+
S 33.4300 45.1771 45.5872
|
| 74 |
+
S 33.2364 45.1365 45.4325
|
4cbt_ligand_native_401/MCpath31.xyz
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
109
|
| 2 |
+
109
|
| 3 |
+
S 38.5189 45.3747 48.3597
|
| 4 |
+
S 38.6000 45.4589 48.3868
|
| 5 |
+
S 38.6430 45.5269 48.3460
|
| 6 |
+
S 38.6575 45.5571 48.2618
|
| 7 |
+
S 38.6165 45.6294 48.2441
|
| 8 |
+
S 38.5894 45.6689 48.2764
|
| 9 |
+
S 38.5523 45.6484 48.2261
|
| 10 |
+
S 38.4966 45.5691 48.2033
|
| 11 |
+
S 38.4483 45.5035 48.3161
|
| 12 |
+
S 38.4801 45.3748 48.3983
|
| 13 |
+
S 38.5855 45.3018 48.4820
|
| 14 |
+
S 38.6495 45.3170 48.6134
|
| 15 |
+
S 38.7240 45.3604 48.6315
|
| 16 |
+
S 38.7340 45.5017 48.5731
|
| 17 |
+
S 38.6400 45.5864 48.4855
|
| 18 |
+
S 38.6026 45.5682 48.4322
|
| 19 |
+
S 38.4617 45.5758 48.3676
|
| 20 |
+
S 38.4324 45.5324 48.3002
|
| 21 |
+
S 38.4356 45.4317 48.3219
|
| 22 |
+
S 38.4516 45.4096 48.3808
|
| 23 |
+
S 38.4860 45.3547 48.3715
|
| 24 |
+
S 38.5083 45.2915 48.4044
|
| 25 |
+
S 38.5283 45.4375 48.5480
|
| 26 |
+
S 38.4625 45.5692 48.7073
|
| 27 |
+
S 38.3987 45.5570 48.7381
|
| 28 |
+
S 38.3733 45.5167 48.6277
|
| 29 |
+
S 38.3721 45.5583 48.5137
|
| 30 |
+
S 38.4047 45.6916 48.4943
|
| 31 |
+
S 38.4544 45.7055 48.4896
|
| 32 |
+
S 38.5389 45.6480 48.5549
|
| 33 |
+
S 38.5665 45.5631 48.5648
|
| 34 |
+
S 38.5823 45.5392 48.6137
|
| 35 |
+
S 38.6278 45.6205 48.5973
|
| 36 |
+
S 38.6037 45.7972 48.5427
|
| 37 |
+
S 38.5087 45.8345 48.5240
|
| 38 |
+
S 38.3419 45.8072 48.3691
|
| 39 |
+
S 38.2349 45.7679 48.3238
|
| 40 |
+
S 38.2640 45.6598 48.3520
|
| 41 |
+
S 38.2709 45.5125 48.4191
|
| 42 |
+
S 38.3659 45.4361 48.5064
|
| 43 |
+
S 38.4391 45.4670 48.5925
|
| 44 |
+
S 38.5177 45.5503 48.6955
|
| 45 |
+
S 38.5980 45.6161 48.8121
|
| 46 |
+
S 38.7756 45.6136 48.8958
|
| 47 |
+
S 38.7239 45.6932 48.9489
|
| 48 |
+
S 38.6098 45.7151 49.0495
|
| 49 |
+
S 38.5392 45.7467 49.3751
|
| 50 |
+
S 38.4363 45.6548 49.7764
|
| 51 |
+
S 38.4400 45.5542 50.0349
|
| 52 |
+
S 38.4103 45.5605 50.0255
|
| 53 |
+
S 38.2862 45.5480 50.0614
|
| 54 |
+
S 38.1503 45.6429 50.0456
|
| 55 |
+
S 37.9926 45.6896 50.0052
|
| 56 |
+
S 37.7543 45.6113 49.9053
|
| 57 |
+
S 37.4190 45.5553 49.8120
|
| 58 |
+
S 37.0699 45.4347 49.7047
|
| 59 |
+
S 36.8886 45.2714 49.4735
|
| 60 |
+
S 36.7713 45.2407 49.2706
|
| 61 |
+
S 36.6650 45.3187 49.1752
|
| 62 |
+
S 36.6718 45.4322 49.0051
|
| 63 |
+
S 36.7911 45.4630 48.8204
|
| 64 |
+
S 36.8082 45.3798 48.6410
|
| 65 |
+
S 36.6027 45.2418 48.3915
|
| 66 |
+
S 36.2209 45.1850 48.1946
|
| 67 |
+
S 35.8212 45.1253 48.1384
|
| 68 |
+
S 35.5817 44.9915 48.0792
|
| 69 |
+
S 35.4373 44.8123 48.0064
|
| 70 |
+
S 35.3094 44.7223 47.9281
|
| 71 |
+
S 35.2499 44.6085 47.8826
|
| 72 |
+
S 35.2267 44.5619 47.8939
|
| 73 |
+
S 35.3174 44.4904 47.7816
|
| 74 |
+
S 35.4039 44.4833 47.6816
|
| 75 |
+
S 35.4408 44.5117 47.6523
|
| 76 |
+
S 35.4694 44.4651 47.7284
|
| 77 |
+
S 35.4388 44.4578 47.6491
|
| 78 |
+
S 35.4204 44.3917 47.4268
|
| 79 |
+
S 35.4361 44.3593 47.2028
|
| 80 |
+
S 35.5021 44.3348 47.1478
|
| 81 |
+
S 35.5392 44.3091 47.1883
|
| 82 |
+
S 35.5107 44.3404 47.2915
|
| 83 |
+
S 35.4498 44.3859 47.3488
|
| 84 |
+
S 35.4343 44.4754 47.3055
|
| 85 |
+
S 35.5167 44.4607 47.2863
|
| 86 |
+
S 35.6263 44.3436 47.3369
|
| 87 |
+
S 35.6613 44.2084 47.5478
|
| 88 |
+
S 35.7629 44.1053 47.6168
|
| 89 |
+
S 35.9478 43.9557 47.5824
|
| 90 |
+
S 36.0752 43.6876 47.5000
|
| 91 |
+
S 36.1196 43.3787 47.3379
|
| 92 |
+
S 36.0278 43.0674 47.2089
|
| 93 |
+
S 35.9288 42.8759 47.1920
|
| 94 |
+
S 35.9102 42.7128 47.1540
|
| 95 |
+
S 35.9035 42.6757 46.9985
|
| 96 |
+
S 35.7656 42.8595 46.8246
|
| 97 |
+
S 35.5923 42.9911 46.6884
|
| 98 |
+
S 35.4422 43.0374 46.5549
|
| 99 |
+
S 35.3266 43.0443 46.3849
|
| 100 |
+
S 35.3274 42.9908 46.1435
|
| 101 |
+
S 35.2977 42.9465 46.0854
|
| 102 |
+
S 35.3397 42.8513 46.1164
|
| 103 |
+
S 35.3366 42.7624 46.2523
|
| 104 |
+
S 35.3623 42.6844 46.3663
|
| 105 |
+
S 35.4140 42.6540 46.3544
|
| 106 |
+
S 35.4504 42.6521 46.2427
|
| 107 |
+
S 35.5570 42.5506 46.1731
|
| 108 |
+
S 35.6775 42.4247 46.1476
|
| 109 |
+
S 35.7348 42.4190 46.1161
|
| 110 |
+
S 35.7256 42.4539 46.1003
|
| 111 |
+
S 35.6777 42.3726 46.0936
|
4cbt_ligand_native_401/MCpath32.xyz
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
81
|
| 2 |
+
81
|
| 3 |
+
S 38.6576 45.1376 48.6375
|
| 4 |
+
S 38.5299 45.1843 48.5222
|
| 5 |
+
S 38.3867 45.1714 48.3996
|
| 6 |
+
S 38.2477 45.0813 48.3340
|
| 7 |
+
S 38.2053 44.9507 48.3160
|
| 8 |
+
S 38.2391 44.7938 48.4500
|
| 9 |
+
S 38.2974 44.7211 48.5859
|
| 10 |
+
S 38.3554 44.7597 48.7842
|
| 11 |
+
S 38.4607 44.7761 48.8845
|
| 12 |
+
S 38.6118 44.7888 48.8073
|
| 13 |
+
S 38.7613 44.9246 48.6300
|
| 14 |
+
S 38.7825 45.0383 48.4664
|
| 15 |
+
S 38.7532 45.0329 48.4156
|
| 16 |
+
S 38.7475 44.8824 48.3797
|
| 17 |
+
S 38.6154 44.7632 48.3724
|
| 18 |
+
S 38.5198 44.7316 48.3894
|
| 19 |
+
S 38.4887 44.7620 48.4187
|
| 20 |
+
S 38.4485 44.8317 48.4291
|
| 21 |
+
S 38.4578 44.7374 48.4423
|
| 22 |
+
S 38.4742 44.5316 48.5112
|
| 23 |
+
S 38.5079 44.4075 48.6121
|
| 24 |
+
S 38.5348 44.5460 48.6354
|
| 25 |
+
S 38.5987 44.7155 48.5628
|
| 26 |
+
S 38.6344 44.7433 48.4510
|
| 27 |
+
S 38.6390 44.5829 48.3808
|
| 28 |
+
S 38.6190 44.4979 48.4538
|
| 29 |
+
S 38.6103 44.5314 48.5970
|
| 30 |
+
S 38.6950 44.6205 48.6889
|
| 31 |
+
S 38.7568 44.6804 48.7157
|
| 32 |
+
S 38.7224 44.6026 48.6372
|
| 33 |
+
S 38.6450 44.5495 48.4881
|
| 34 |
+
S 38.5688 44.5374 48.3699
|
| 35 |
+
S 38.5002 44.5098 48.3707
|
| 36 |
+
S 38.5188 44.4626 48.3873
|
| 37 |
+
S 38.5109 44.4345 48.4008
|
| 38 |
+
S 38.5112 44.4290 48.4393
|
| 39 |
+
S 38.4661 44.3983 48.4050
|
| 40 |
+
S 38.4490 44.4132 48.3922
|
| 41 |
+
S 38.4678 44.4302 48.4064
|
| 42 |
+
S 38.5403 44.5824 48.4655
|
| 43 |
+
S 38.6535 44.6248 48.4875
|
| 44 |
+
S 38.7188 44.6539 48.5048
|
| 45 |
+
S 38.7759 44.6281 48.5217
|
| 46 |
+
S 38.6957 44.7002 48.6017
|
| 47 |
+
S 38.6471 44.6817 48.5887
|
| 48 |
+
S 38.6401 44.5822 48.5002
|
| 49 |
+
S 38.5685 44.5201 48.4447
|
| 50 |
+
S 38.5395 44.4787 48.4377
|
| 51 |
+
S 38.5351 44.3261 48.4660
|
| 52 |
+
S 38.4964 44.2790 48.5527
|
| 53 |
+
S 38.4677 44.2015 48.6268
|
| 54 |
+
S 38.5107 44.0684 48.6901
|
| 55 |
+
S 38.5576 43.7521 48.6003
|
| 56 |
+
S 38.5704 43.3460 48.3895
|
| 57 |
+
S 38.5235 43.0732 48.2838
|
| 58 |
+
S 38.1746 43.0214 48.3269
|
| 59 |
+
S 37.8125 43.1284 48.3588
|
| 60 |
+
S 37.5070 43.1943 48.3182
|
| 61 |
+
S 37.1073 43.1487 48.2483
|
| 62 |
+
S 36.8117 43.1199 48.0426
|
| 63 |
+
S 36.5644 43.0649 47.8595
|
| 64 |
+
S 36.3143 43.0077 47.6873
|
| 65 |
+
S 36.0899 43.0581 47.5317
|
| 66 |
+
S 36.0359 43.1170 47.4183
|
| 67 |
+
S 36.0728 43.2658 47.3345
|
| 68 |
+
S 36.0358 43.5223 47.1890
|
| 69 |
+
S 36.0985 43.7142 47.0893
|
| 70 |
+
S 36.0708 43.8576 47.0943
|
| 71 |
+
S 35.9892 44.0189 47.1373
|
| 72 |
+
S 36.0372 44.1185 47.0944
|
| 73 |
+
S 36.0581 44.2233 47.0086
|
| 74 |
+
S 36.0488 44.3532 46.8676
|
| 75 |
+
S 36.0248 44.4747 46.8866
|
| 76 |
+
S 35.9721 44.5168 46.9438
|
| 77 |
+
S 35.8818 44.5676 47.0530
|
| 78 |
+
S 35.8190 44.6457 47.0172
|
| 79 |
+
S 35.8118 44.7778 46.8066
|
| 80 |
+
S 35.7227 44.8431 46.6790
|
| 81 |
+
S 35.4933 44.8524 46.6439
|
| 82 |
+
S 35.2382 44.7678 46.5357
|
| 83 |
+
S 35.0067 44.6219 46.4028
|
4cbt_ligand_native_401/MCpath33.xyz
ADDED
|
@@ -0,0 +1,81 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
79
|
| 2 |
+
79
|
| 3 |
+
S 38.4642 45.4306 48.2738
|
| 4 |
+
S 38.6316 45.4846 48.2799
|
| 5 |
+
S 38.6905 45.5458 48.3236
|
| 6 |
+
S 38.7420 45.5939 48.3673
|
| 7 |
+
S 38.8001 45.5826 48.4232
|
| 8 |
+
S 38.7403 45.6235 48.4264
|
| 9 |
+
S 38.6778 45.5981 48.4887
|
| 10 |
+
S 38.5287 45.5661 48.4676
|
| 11 |
+
S 38.3909 45.4703 48.4199
|
| 12 |
+
S 38.3229 45.3222 48.3911
|
| 13 |
+
S 38.2882 45.3280 48.3702
|
| 14 |
+
S 38.3487 45.3586 48.3042
|
| 15 |
+
S 38.2454 45.4108 48.2484
|
| 16 |
+
S 38.2248 45.4187 48.2440
|
| 17 |
+
S 38.2644 45.4159 48.2533
|
| 18 |
+
S 38.3418 45.3349 48.3512
|
| 19 |
+
S 38.4938 45.3350 48.3517
|
| 20 |
+
S 38.6453 45.3281 48.3891
|
| 21 |
+
S 38.6441 45.2719 48.4475
|
| 22 |
+
S 38.5848 45.2770 48.5508
|
| 23 |
+
S 38.5048 45.2958 48.5852
|
| 24 |
+
S 38.4112 45.2964 48.5036
|
| 25 |
+
S 38.4169 45.2879 48.4261
|
| 26 |
+
S 38.4761 45.3020 48.3200
|
| 27 |
+
S 38.4808 45.3628 48.2709
|
| 28 |
+
S 38.4802 45.4348 48.2391
|
| 29 |
+
S 38.4402 45.4843 48.2312
|
| 30 |
+
S 38.4273 45.4578 48.2630
|
| 31 |
+
S 38.5557 45.4658 48.3232
|
| 32 |
+
S 38.6985 45.5764 48.4057
|
| 33 |
+
S 38.7380 45.7212 48.5181
|
| 34 |
+
S 38.7291 45.7836 48.6089
|
| 35 |
+
S 38.6967 45.8385 48.5851
|
| 36 |
+
S 38.6778 45.9645 48.4970
|
| 37 |
+
S 38.6725 46.0256 48.4142
|
| 38 |
+
S 38.6729 45.9753 48.3416
|
| 39 |
+
S 38.6304 45.8593 48.2998
|
| 40 |
+
S 38.6133 45.6640 48.2996
|
| 41 |
+
S 38.5970 45.5879 48.3229
|
| 42 |
+
S 38.6000 45.6108 48.4041
|
| 43 |
+
S 38.5586 45.7362 48.5307
|
| 44 |
+
S 38.5027 45.9118 48.5964
|
| 45 |
+
S 38.5506 45.9121 48.5880
|
| 46 |
+
S 38.5434 45.8907 48.5483
|
| 47 |
+
S 38.5197 45.7941 48.5486
|
| 48 |
+
S 38.3806 45.7595 48.5904
|
| 49 |
+
S 38.1739 45.7634 48.5279
|
| 50 |
+
S 37.8286 45.6887 48.3367
|
| 51 |
+
S 37.1460 45.6134 48.1434
|
| 52 |
+
S 36.6616 45.5195 47.9679
|
| 53 |
+
S 36.3736 45.4629 47.7617
|
| 54 |
+
S 36.2534 45.4323 47.5672
|
| 55 |
+
S 36.2689 45.3918 47.3951
|
| 56 |
+
S 36.2548 45.3231 47.3276
|
| 57 |
+
S 36.2184 45.2308 47.3518
|
| 58 |
+
S 36.1003 45.2566 47.3230
|
| 59 |
+
S 36.0874 45.3395 47.3137
|
| 60 |
+
S 36.1446 45.4684 47.4151
|
| 61 |
+
S 36.2119 45.5804 47.5831
|
| 62 |
+
S 36.3224 45.7299 47.6836
|
| 63 |
+
S 36.5291 45.8299 47.7407
|
| 64 |
+
S 36.7614 45.8586 47.7676
|
| 65 |
+
S 36.9775 45.8355 47.7092
|
| 66 |
+
S 37.1026 45.8884 47.7249
|
| 67 |
+
S 37.1332 45.9344 47.6596
|
| 68 |
+
S 37.0343 45.9041 47.4473
|
| 69 |
+
S 36.8343 45.8793 47.3347
|
| 70 |
+
S 36.6241 45.7410 47.2976
|
| 71 |
+
S 36.5130 45.6228 47.2389
|
| 72 |
+
S 36.4839 45.6570 47.3203
|
| 73 |
+
S 36.5488 45.6254 47.3085
|
| 74 |
+
S 36.5093 45.6259 47.3039
|
| 75 |
+
S 36.3764 45.5876 47.2729
|
| 76 |
+
S 36.2542 45.5272 47.2470
|
| 77 |
+
S 36.1008 45.4842 47.2912
|
| 78 |
+
S 35.8524 45.4008 47.3548
|
| 79 |
+
S 35.7258 45.2889 47.2803
|
| 80 |
+
S 35.5242 45.2315 47.1233
|
| 81 |
+
S 35.2104 45.1313 46.9363
|
4cbt_ligand_native_401/MCpath34.xyz
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
110
|
| 2 |
+
110
|
| 3 |
+
S 38.5837 45.3744 48.2927
|
| 4 |
+
S 38.5994 45.4388 48.2409
|
| 5 |
+
S 38.6592 45.4710 48.1372
|
| 6 |
+
S 38.6199 45.4874 48.1268
|
| 7 |
+
S 38.6600 45.4443 48.0919
|
| 8 |
+
S 38.7114 45.4332 48.0833
|
| 9 |
+
S 38.7065 45.4901 48.1790
|
| 10 |
+
S 38.6781 45.4954 48.2898
|
| 11 |
+
S 38.6399 45.4947 48.3118
|
| 12 |
+
S 38.5540 45.5630 48.2888
|
| 13 |
+
S 38.4159 45.6254 48.2934
|
| 14 |
+
S 38.3063 45.6625 48.2170
|
| 15 |
+
S 38.2461 45.6191 48.1751
|
| 16 |
+
S 38.3516 45.4828 48.1452
|
| 17 |
+
S 38.4524 45.5037 48.3114
|
| 18 |
+
S 38.6293 45.5104 48.4519
|
| 19 |
+
S 38.7558 45.5684 48.5126
|
| 20 |
+
S 38.7227 45.6558 48.5636
|
| 21 |
+
S 38.6842 45.7143 48.6343
|
| 22 |
+
S 38.6451 45.7380 48.6494
|
| 23 |
+
S 38.6225 45.7198 48.5225
|
| 24 |
+
S 38.6942 45.6464 48.4121
|
| 25 |
+
S 38.7129 45.5192 48.4509
|
| 26 |
+
S 38.6570 45.4335 48.5452
|
| 27 |
+
S 38.6846 45.4481 48.5676
|
| 28 |
+
S 38.6373 45.4569 48.6000
|
| 29 |
+
S 38.6604 45.5071 48.5664
|
| 30 |
+
S 38.6398 45.4870 48.5199
|
| 31 |
+
S 38.6134 45.4385 48.5854
|
| 32 |
+
S 38.6491 45.4967 48.6207
|
| 33 |
+
S 38.6903 45.5779 48.6020
|
| 34 |
+
S 38.6726 45.5963 48.6485
|
| 35 |
+
S 38.6550 45.5836 48.6796
|
| 36 |
+
S 38.6060 45.5944 48.6625
|
| 37 |
+
S 38.5521 45.5852 48.6042
|
| 38 |
+
S 38.4770 45.5628 48.5686
|
| 39 |
+
S 38.4218 45.5042 48.6023
|
| 40 |
+
S 38.4087 45.4692 48.6208
|
| 41 |
+
S 38.4401 45.4934 48.5758
|
| 42 |
+
S 38.4976 45.4161 48.4797
|
| 43 |
+
S 38.4974 45.3867 48.4715
|
| 44 |
+
S 38.5107 45.3900 48.5884
|
| 45 |
+
S 38.5886 45.4629 48.6927
|
| 46 |
+
S 38.5524 45.5434 48.6871
|
| 47 |
+
S 38.4030 45.5967 48.6577
|
| 48 |
+
S 38.2705 45.6201 48.5978
|
| 49 |
+
S 38.3473 45.4890 48.5732
|
| 50 |
+
S 38.3850 45.4549 48.5725
|
| 51 |
+
S 38.2454 45.4754 48.4184
|
| 52 |
+
S 38.1087 45.4766 48.3586
|
| 53 |
+
S 37.6023 45.5476 48.3620
|
| 54 |
+
S 36.9170 45.5270 48.4281
|
| 55 |
+
S 36.4459 45.4957 48.3663
|
| 56 |
+
S 36.1333 45.3726 48.1854
|
| 57 |
+
S 35.9851 45.3023 47.9586
|
| 58 |
+
S 35.9643 45.2613 47.8531
|
| 59 |
+
S 35.8999 45.1432 47.8645
|
| 60 |
+
S 35.8669 45.0332 47.8020
|
| 61 |
+
S 35.9404 44.9629 47.7826
|
| 62 |
+
S 36.0809 44.9286 47.7760
|
| 63 |
+
S 36.2810 44.9107 47.7018
|
| 64 |
+
S 36.4094 44.9174 47.6988
|
| 65 |
+
S 36.5141 44.8771 47.7388
|
| 66 |
+
S 36.6160 44.7794 47.7855
|
| 67 |
+
S 36.7574 44.7579 47.7718
|
| 68 |
+
S 36.8561 44.7992 47.7353
|
| 69 |
+
S 36.8629 44.7329 47.7755
|
| 70 |
+
S 36.7915 44.6939 47.8439
|
| 71 |
+
S 36.7451 44.6733 47.7965
|
| 72 |
+
S 36.7067 44.6312 47.6858
|
| 73 |
+
S 36.7014 44.5374 47.6358
|
| 74 |
+
S 36.6260 44.4973 47.5948
|
| 75 |
+
S 36.6284 44.3436 47.4855
|
| 76 |
+
S 36.6526 44.1713 47.4486
|
| 77 |
+
S 36.7501 44.0545 47.3413
|
| 78 |
+
S 36.7871 43.9485 47.3892
|
| 79 |
+
S 36.8758 43.8098 47.4826
|
| 80 |
+
S 37.0406 43.6418 47.5154
|
| 81 |
+
S 37.2369 43.6242 47.4578
|
| 82 |
+
S 37.4444 43.6369 47.5244
|
| 83 |
+
S 37.5777 43.6510 47.5878
|
| 84 |
+
S 37.7309 43.7402 47.5200
|
| 85 |
+
S 37.9218 43.7104 47.4568
|
| 86 |
+
S 38.1402 43.6418 47.4396
|
| 87 |
+
S 38.4218 43.5916 47.4856
|
| 88 |
+
S 38.6744 43.5975 47.5259
|
| 89 |
+
S 38.8942 43.5123 47.6817
|
| 90 |
+
S 38.9589 43.4350 47.7822
|
| 91 |
+
S 38.9463 43.3778 47.7665
|
| 92 |
+
S 38.8958 43.4650 47.7016
|
| 93 |
+
S 38.8693 43.4976 47.6115
|
| 94 |
+
S 38.8025 43.4270 47.5483
|
| 95 |
+
S 38.7788 43.3588 47.4143
|
| 96 |
+
S 38.6852 43.2146 47.3192
|
| 97 |
+
S 38.6509 43.0909 47.3102
|
| 98 |
+
S 38.6322 43.0403 47.3865
|
| 99 |
+
S 38.6006 43.0205 47.4813
|
| 100 |
+
S 38.5453 42.9801 47.5947
|
| 101 |
+
S 38.4324 42.9846 47.6713
|
| 102 |
+
S 38.2293 43.0555 47.7258
|
| 103 |
+
S 38.0698 43.1104 47.7704
|
| 104 |
+
S 37.8484 43.1662 47.8674
|
| 105 |
+
S 37.5174 43.2186 47.8827
|
| 106 |
+
S 37.1720 43.2841 47.8221
|
| 107 |
+
S 36.7629 43.3113 47.7842
|
| 108 |
+
S 36.3464 43.2948 47.7217
|
| 109 |
+
S 35.9147 43.1850 47.5612
|
| 110 |
+
S 35.5321 43.1143 47.3878
|
| 111 |
+
S 35.2690 43.0531 47.1840
|
| 112 |
+
S 35.0952 43.0443 47.0574
|
4cbt_ligand_native_401/MCpath35.xyz
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 38.5346 45.7654 48.1257
|
| 4 |
+
S 38.4972 45.6994 48.1090
|
| 5 |
+
S 38.4108 45.6946 48.0196
|
| 6 |
+
S 38.3863 45.7388 47.8982
|
| 7 |
+
S 38.3960 45.6688 47.8158
|
| 8 |
+
S 38.4579 45.6344 47.8755
|
| 9 |
+
S 38.5487 45.7515 47.9512
|
| 10 |
+
S 38.6186 45.8667 47.9521
|
| 11 |
+
S 38.6292 45.9160 47.9087
|
| 12 |
+
S 38.6787 45.8869 47.8581
|
| 13 |
+
S 38.6370 45.8022 47.9264
|
| 14 |
+
S 38.6004 45.6478 47.9988
|
| 15 |
+
S 38.5162 45.5234 48.0323
|
| 16 |
+
S 38.4146 45.5395 47.9293
|
| 17 |
+
S 38.3551 45.5179 47.8204
|
| 18 |
+
S 38.2937 45.4370 47.6629
|
| 19 |
+
S 38.2661 45.3907 47.5011
|
| 20 |
+
S 38.3984 45.4108 47.4070
|
| 21 |
+
S 38.6104 45.4889 47.4614
|
| 22 |
+
S 38.8146 45.5964 47.5806
|
| 23 |
+
S 38.8590 45.7091 47.7235
|
| 24 |
+
S 38.8632 45.6990 47.7093
|
| 25 |
+
S 38.9338 45.6339 47.6636
|
| 26 |
+
S 38.9012 45.6342 47.6219
|
| 27 |
+
S 38.8455 45.6699 47.5069
|
| 28 |
+
S 38.7111 45.6986 47.4183
|
| 29 |
+
S 38.6029 45.5988 47.4111
|
| 30 |
+
S 38.4805 45.4928 47.3742
|
| 31 |
+
S 38.3900 45.3615 47.3931
|
| 32 |
+
S 38.3384 45.3582 47.3833
|
| 33 |
+
S 38.3587 45.3232 47.3632
|
| 34 |
+
S 38.3110 45.3187 47.3963
|
| 35 |
+
S 38.2258 45.3914 47.5570
|
| 36 |
+
S 38.1584 45.4720 47.6781
|
| 37 |
+
S 38.2341 45.4855 47.7532
|
| 38 |
+
S 38.4883 45.4516 47.8439
|
| 39 |
+
S 38.6944 45.5245 47.8014
|
| 40 |
+
S 38.7509 45.5390 47.7718
|
| 41 |
+
S 38.8285 45.5389 47.6620
|
| 42 |
+
S 38.8265 45.6164 47.5501
|
| 43 |
+
S 38.7220 45.7105 47.4421
|
| 44 |
+
S 38.5406 45.8334 47.3918
|
| 45 |
+
S 38.5218 45.8336 47.2887
|
| 46 |
+
S 38.4574 45.7456 47.2525
|
| 47 |
+
S 38.4574 45.6740 47.2262
|
| 48 |
+
S 38.4799 45.7157 47.2310
|
| 49 |
+
S 38.5017 45.7247 47.2920
|
| 50 |
+
S 38.4037 45.7945 47.3717
|
| 51 |
+
S 38.3914 45.9432 47.3874
|
| 52 |
+
S 38.3972 46.0299 47.4142
|
| 53 |
+
S 38.3597 45.9963 47.4843
|
| 54 |
+
S 38.4093 45.8095 47.4677
|
| 55 |
+
S 38.5308 45.6061 47.4067
|
| 56 |
+
S 38.6108 45.5700 47.3065
|
| 57 |
+
S 38.5819 45.6170 47.3237
|
| 58 |
+
S 38.6297 45.6988 47.3135
|
| 59 |
+
S 38.6476 45.7358 47.4011
|
| 60 |
+
S 38.5674 45.7537 47.5472
|
| 61 |
+
S 38.4657 45.6552 47.6778
|
| 62 |
+
S 38.4320 45.4546 47.7466
|
| 63 |
+
S 38.5486 45.3019 47.8016
|
| 64 |
+
S 38.5847 45.3265 47.8069
|
| 65 |
+
S 38.5342 45.2685 47.8255
|
| 66 |
+
S 38.4133 45.2188 47.7632
|
| 67 |
+
S 38.3973 45.2641 47.6856
|
| 68 |
+
S 38.3917 45.3195 47.6347
|
| 69 |
+
S 38.4144 45.2671 47.6348
|
| 70 |
+
S 38.3680 45.2688 47.6065
|
| 71 |
+
S 38.3085 45.2955 47.5823
|
| 72 |
+
S 38.3966 45.2938 47.5753
|
| 73 |
+
S 38.4544 45.4023 47.5859
|
| 74 |
+
S 38.5184 45.3884 47.5752
|
| 75 |
+
S 38.6508 45.3677 47.6799
|
| 76 |
+
S 38.7430 45.4142 47.7657
|
| 77 |
+
S 38.7386 45.3983 47.8152
|
| 78 |
+
S 38.5968 45.4564 47.9849
|
| 79 |
+
S 38.5768 45.3963 48.0240
|
| 80 |
+
S 38.5329 45.3188 47.8949
|
| 81 |
+
S 38.4049 45.2780 47.6564
|
| 82 |
+
S 38.2095 45.1536 47.4081
|
| 83 |
+
S 37.7284 45.0414 47.3586
|
| 84 |
+
S 37.0247 44.7577 47.2713
|
| 85 |
+
S 36.3161 44.6881 47.1574
|
| 86 |
+
S 35.7841 44.7295 47.0783
|
| 87 |
+
S 35.5612 44.8298 47.0780
|
| 88 |
+
S 35.5248 44.8489 47.1093
|
| 89 |
+
S 35.5892 44.8007 47.2324
|
| 90 |
+
S 35.5946 44.9825 47.2823
|
| 91 |
+
S 35.6009 45.0341 47.4462
|
| 92 |
+
S 35.6394 45.0207 47.5950
|
| 93 |
+
S 35.7524 45.0121 47.5907
|
| 94 |
+
S 35.9159 44.9193 47.5079
|
| 95 |
+
S 35.9750 44.8098 47.5151
|
| 96 |
+
S 35.9651 44.7827 47.5593
|
| 97 |
+
S 35.8271 44.8194 47.6824
|
| 98 |
+
S 35.6444 44.8549 47.6876
|
| 99 |
+
S 35.4580 44.8233 47.6069
|
| 100 |
+
S 35.2723 44.7754 47.5507
|
| 101 |
+
S 35.1680 44.7422 47.5701
|
| 102 |
+
S 35.1491 44.6980 47.6538
|
| 103 |
+
S 35.1293 44.7139 47.6774
|
| 104 |
+
S 34.9713 44.7607 47.7170
|
| 105 |
+
S 34.8741 44.8001 47.6601
|
| 106 |
+
S 34.8442 44.7711 47.5474
|
| 107 |
+
S 34.7324 44.7142 47.4476
|
| 108 |
+
S 34.5257 44.6520 47.2884
|
| 109 |
+
S 34.2995 44.5950 47.1431
|
| 110 |
+
S 34.1493 44.7194 47.1169
|
4cbt_ligand_native_401/MCpath36.xyz
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
88
|
| 2 |
+
88
|
| 3 |
+
S 38.7493 45.5693 48.2478
|
| 4 |
+
S 38.7258 45.6599 48.2679
|
| 5 |
+
S 38.7368 45.7807 48.2820
|
| 6 |
+
S 38.7456 45.8773 48.2982
|
| 7 |
+
S 38.7465 45.8324 48.3435
|
| 8 |
+
S 38.7764 45.8019 48.4348
|
| 9 |
+
S 38.7921 45.6842 48.4884
|
| 10 |
+
S 38.8543 45.5685 48.4685
|
| 11 |
+
S 38.8168 45.4729 48.4472
|
| 12 |
+
S 38.7166 45.4279 48.4136
|
| 13 |
+
S 38.5368 45.5286 48.3862
|
| 14 |
+
S 38.3173 45.6096 48.3661
|
| 15 |
+
S 38.2855 45.6427 48.3131
|
| 16 |
+
S 38.2398 45.5770 48.2435
|
| 17 |
+
S 38.2663 45.4621 48.1595
|
| 18 |
+
S 38.2989 45.4425 48.1984
|
| 19 |
+
S 38.2803 45.4477 48.2350
|
| 20 |
+
S 38.2721 45.4526 48.3654
|
| 21 |
+
S 38.3603 45.4202 48.4609
|
| 22 |
+
S 38.4380 45.5103 48.3970
|
| 23 |
+
S 38.5217 45.5168 48.2907
|
| 24 |
+
S 38.5808 45.5328 48.2208
|
| 25 |
+
S 38.6291 45.6198 48.2185
|
| 26 |
+
S 38.7506 45.6492 48.3132
|
| 27 |
+
S 38.8916 45.6874 48.4275
|
| 28 |
+
S 38.8960 45.7261 48.5034
|
| 29 |
+
S 38.8196 45.7493 48.5257
|
| 30 |
+
S 38.7376 45.7167 48.5534
|
| 31 |
+
S 38.6910 45.6352 48.5569
|
| 32 |
+
S 38.6486 45.5380 48.5860
|
| 33 |
+
S 38.5990 45.5334 48.5511
|
| 34 |
+
S 38.6416 45.5374 48.3626
|
| 35 |
+
S 38.6381 45.5776 48.2288
|
| 36 |
+
S 38.4757 45.6400 48.1353
|
| 37 |
+
S 38.2912 45.5578 48.1129
|
| 38 |
+
S 38.2686 45.4130 48.1436
|
| 39 |
+
S 38.3759 45.2179 48.3603
|
| 40 |
+
S 38.4676 45.1812 48.5971
|
| 41 |
+
S 38.5366 45.1658 48.6558
|
| 42 |
+
S 38.4900 45.2311 48.6455
|
| 43 |
+
S 38.4351 45.3533 48.6499
|
| 44 |
+
S 38.4908 45.4993 48.5107
|
| 45 |
+
S 38.5969 45.5853 48.3433
|
| 46 |
+
S 38.6945 45.6520 48.3115
|
| 47 |
+
S 38.5972 45.6227 48.3117
|
| 48 |
+
S 38.6397 45.5649 48.3449
|
| 49 |
+
S 38.6110 45.5000 48.4078
|
| 50 |
+
S 38.6095 45.4326 48.4587
|
| 51 |
+
S 38.5842 45.4173 48.5190
|
| 52 |
+
S 38.5774 45.4256 48.5067
|
| 53 |
+
S 38.5063 45.3933 48.5346
|
| 54 |
+
S 38.3913 45.3135 48.5611
|
| 55 |
+
S 38.3709 45.2944 48.5125
|
| 56 |
+
S 38.4333 45.3799 48.4175
|
| 57 |
+
S 38.6125 45.3966 48.4024
|
| 58 |
+
S 38.7466 45.3724 48.4245
|
| 59 |
+
S 38.7853 45.4174 48.4430
|
| 60 |
+
S 38.7324 45.4929 48.4379
|
| 61 |
+
S 38.6784 45.5721 48.4137
|
| 62 |
+
S 38.6257 45.7161 48.4984
|
| 63 |
+
S 38.5457 45.7821 48.5376
|
| 64 |
+
S 38.4341 45.7837 48.5791
|
| 65 |
+
S 38.2970 45.7862 48.6708
|
| 66 |
+
S 38.1616 45.6832 48.7671
|
| 67 |
+
S 37.8186 45.5496 48.7303
|
| 68 |
+
S 37.1400 45.5203 48.5648
|
| 69 |
+
S 36.5257 45.5401 48.2713
|
| 70 |
+
S 36.1717 45.5022 47.8642
|
| 71 |
+
S 36.1148 45.4233 47.5771
|
| 72 |
+
S 36.2298 45.4417 47.6140
|
| 73 |
+
S 36.3758 45.4450 47.6353
|
| 74 |
+
S 36.4553 45.4170 47.6171
|
| 75 |
+
S 36.5757 45.4504 47.5127
|
| 76 |
+
S 36.6419 45.4277 47.4171
|
| 77 |
+
S 36.6973 45.3557 47.3396
|
| 78 |
+
S 36.6126 45.2782 47.2791
|
| 79 |
+
S 36.3884 45.2471 47.2363
|
| 80 |
+
S 36.0713 45.2489 47.2141
|
| 81 |
+
S 35.8657 45.2947 47.1274
|
| 82 |
+
S 35.6866 45.3056 46.9606
|
| 83 |
+
S 35.5570 45.2164 46.7658
|
| 84 |
+
S 35.4607 45.1923 46.7230
|
| 85 |
+
S 35.4360 45.2768 46.6483
|
| 86 |
+
S 35.3940 45.2932 46.4737
|
| 87 |
+
S 35.2353 45.2507 46.3508
|
| 88 |
+
S 34.9631 45.2306 46.3109
|
| 89 |
+
S 34.6263 45.1462 46.2870
|
| 90 |
+
S 34.3976 45.0545 46.2557
|
4cbt_ligand_native_401/MCpath37.xyz
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
+
S 38.1365 45.3535 48.3947
|
| 4 |
+
S 38.3046 45.4385 48.2932
|
| 5 |
+
S 38.4445 45.5266 48.2777
|
| 6 |
+
S 38.5126 45.5868 48.2395
|
| 7 |
+
S 38.5499 45.6209 48.2679
|
| 8 |
+
S 38.5143 45.6288 48.4273
|
| 9 |
+
S 38.4059 45.6001 48.5477
|
| 10 |
+
S 38.3939 45.4914 48.5656
|
| 11 |
+
S 38.4075 45.4343 48.5674
|
| 12 |
+
S 38.3058 45.3230 48.6237
|
| 13 |
+
S 38.1832 45.2972 48.6019
|
| 14 |
+
S 38.0303 45.3692 48.5514
|
| 15 |
+
S 37.8673 45.4226 48.5450
|
| 16 |
+
S 37.7916 45.3732 48.5558
|
| 17 |
+
S 37.8510 45.2843 48.4789
|
| 18 |
+
S 37.8393 45.3145 48.3624
|
| 19 |
+
S 37.7390 45.3455 48.4029
|
| 20 |
+
S 37.6752 45.3450 48.4871
|
| 21 |
+
S 37.6730 45.3340 48.4476
|
| 22 |
+
S 37.7077 45.3646 48.4083
|
| 23 |
+
S 37.6997 45.4085 48.3884
|
| 24 |
+
S 37.6878 45.4367 48.4286
|
| 25 |
+
S 37.6863 45.5236 48.3825
|
| 26 |
+
S 37.6617 45.6629 48.3618
|
| 27 |
+
S 37.5977 45.7357 48.3847
|
| 28 |
+
S 37.4870 45.7451 48.4101
|
| 29 |
+
S 37.4364 45.7745 48.4930
|
| 30 |
+
S 37.3968 45.7927 48.5493
|
| 31 |
+
S 37.3529 45.7892 48.6541
|
| 32 |
+
S 37.3338 45.8097 48.7486
|
| 33 |
+
S 37.2881 45.8395 48.7890
|
| 34 |
+
S 37.2232 45.7903 48.7570
|
| 35 |
+
S 37.2080 45.6956 48.6180
|
| 36 |
+
S 37.1586 45.7081 48.4670
|
| 37 |
+
S 37.0150 45.6144 48.4257
|
| 38 |
+
S 36.9669 45.6155 48.3277
|
| 39 |
+
S 36.8769 45.6236 48.2818
|
| 40 |
+
S 36.7258 45.6506 48.2385
|
| 41 |
+
S 36.5003 45.6123 48.2031
|
| 42 |
+
S 36.2076 45.5729 48.1559
|
| 43 |
+
S 35.9555 45.6437 48.1735
|
| 44 |
+
S 35.8212 45.7435 48.2281
|
| 45 |
+
S 35.8453 45.7751 48.2418
|
| 46 |
+
S 35.8375 45.8149 48.3396
|
| 47 |
+
S 35.9079 45.8681 48.4007
|
| 48 |
+
S 35.8806 45.9448 48.5421
|
| 49 |
+
S 35.8562 45.9581 48.6396
|
| 50 |
+
S 35.8064 45.8875 48.5957
|
| 51 |
+
S 35.6253 45.8111 48.4958
|
| 52 |
+
S 35.3727 45.7523 48.3543
|
| 53 |
+
S 35.1763 45.6304 48.1480
|
| 54 |
+
S 34.9760 45.5124 48.0100
|
| 55 |
+
S 34.8085 45.3741 47.8022
|
| 56 |
+
S 34.6013 45.2340 47.6277
|
| 57 |
+
S 34.4994 45.2121 47.4454
|
| 58 |
+
S 34.4775 45.1926 47.3696
|
| 59 |
+
S 34.4462 45.0892 47.2094
|
| 60 |
+
S 34.3896 45.0163 47.1863
|
| 61 |
+
S 34.2672 44.9083 47.3173
|
| 62 |
+
S 34.1084 44.8776 47.4318
|
4cbt_ligand_native_401/MCpath38.xyz
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
136
|
| 2 |
+
136
|
| 3 |
+
S 38.6835 45.2644 48.2992
|
| 4 |
+
S 38.7045 45.3175 48.3643
|
| 5 |
+
S 38.7323 45.2894 48.3774
|
| 6 |
+
S 38.7085 45.3614 48.3412
|
| 7 |
+
S 38.6269 45.3949 48.3522
|
| 8 |
+
S 38.5302 45.4787 48.4217
|
| 9 |
+
S 38.5194 45.5918 48.4965
|
| 10 |
+
S 38.5509 45.6048 48.4478
|
| 11 |
+
S 38.5138 45.4410 48.4102
|
| 12 |
+
S 38.4694 45.2962 48.4380
|
| 13 |
+
S 38.3818 45.3081 48.5309
|
| 14 |
+
S 38.3675 45.3177 48.6646
|
| 15 |
+
S 38.4048 45.3280 48.7809
|
| 16 |
+
S 38.4692 45.3111 48.8791
|
| 17 |
+
S 38.5374 45.3505 48.8526
|
| 18 |
+
S 38.6075 45.3595 48.7192
|
| 19 |
+
S 38.6033 45.3984 48.5829
|
| 20 |
+
S 38.4951 45.5286 48.5352
|
| 21 |
+
S 38.5046 45.6305 48.4636
|
| 22 |
+
S 38.5530 45.6331 48.4184
|
| 23 |
+
S 38.6188 45.6012 48.3603
|
| 24 |
+
S 38.6693 45.5572 48.3272
|
| 25 |
+
S 38.6806 45.4249 48.2915
|
| 26 |
+
S 38.6401 45.3780 48.2943
|
| 27 |
+
S 38.6045 45.4004 48.3020
|
| 28 |
+
S 38.5305 45.3629 48.3706
|
| 29 |
+
S 38.4790 45.5050 48.3834
|
| 30 |
+
S 38.4157 45.7082 48.3859
|
| 31 |
+
S 38.3164 45.7003 48.5018
|
| 32 |
+
S 38.2392 45.5757 48.5375
|
| 33 |
+
S 38.2866 45.5316 48.4734
|
| 34 |
+
S 38.3033 45.6066 48.5037
|
| 35 |
+
S 38.3532 45.6606 48.5141
|
| 36 |
+
S 38.3686 45.6989 48.4872
|
| 37 |
+
S 38.3285 45.6581 48.4947
|
| 38 |
+
S 38.3029 45.6311 48.5614
|
| 39 |
+
S 38.3457 45.6061 48.5951
|
| 40 |
+
S 38.3423 45.7105 48.5142
|
| 41 |
+
S 38.3352 45.6369 48.4957
|
| 42 |
+
S 38.3924 45.6547 48.5677
|
| 43 |
+
S 38.5190 45.5998 48.6777
|
| 44 |
+
S 38.6725 45.5959 48.7706
|
| 45 |
+
S 38.8084 45.6184 48.7900
|
| 46 |
+
S 38.7918 45.6085 48.6994
|
| 47 |
+
S 38.7349 45.5510 48.5386
|
| 48 |
+
S 38.7285 45.4279 48.4881
|
| 49 |
+
S 38.6467 45.3826 48.5474
|
| 50 |
+
S 38.5438 45.4528 48.5141
|
| 51 |
+
S 38.5184 45.4983 48.4562
|
| 52 |
+
S 38.4423 45.6421 48.4256
|
| 53 |
+
S 38.3879 45.6482 48.4902
|
| 54 |
+
S 38.5042 45.5236 48.5793
|
| 55 |
+
S 38.7241 45.4732 48.6502
|
| 56 |
+
S 38.8319 45.5379 48.7167
|
| 57 |
+
S 38.8853 45.6928 48.7283
|
| 58 |
+
S 38.8402 45.7473 48.6792
|
| 59 |
+
S 38.7118 45.8359 48.6550
|
| 60 |
+
S 38.6593 45.8080 48.6094
|
| 61 |
+
S 38.5845 45.7415 48.5901
|
| 62 |
+
S 38.5701 45.7674 48.5696
|
| 63 |
+
S 38.5374 45.7249 48.5605
|
| 64 |
+
S 38.4584 45.6009 48.5336
|
| 65 |
+
S 38.4126 45.5042 48.5210
|
| 66 |
+
S 38.3170 45.4144 48.5472
|
| 67 |
+
S 38.2063 45.3994 48.5733
|
| 68 |
+
S 38.1188 45.3617 48.6824
|
| 69 |
+
S 37.6223 45.3323 48.8036
|
| 70 |
+
S 36.9967 45.3403 48.6386
|
| 71 |
+
S 36.4671 45.3213 48.2578
|
| 72 |
+
S 35.8146 45.4418 48.0785
|
| 73 |
+
S 35.4600 45.5085 47.9390
|
| 74 |
+
S 35.4287 45.4390 47.7579
|
| 75 |
+
S 35.3953 45.5478 47.6201
|
| 76 |
+
S 35.4055 45.6829 47.7190
|
| 77 |
+
S 35.5650 45.7350 47.9280
|
| 78 |
+
S 35.7350 45.6934 48.0705
|
| 79 |
+
S 35.9095 45.5486 48.2646
|
| 80 |
+
S 36.1009 45.4949 48.5094
|
| 81 |
+
S 36.2811 45.5468 48.6893
|
| 82 |
+
S 36.2574 45.7046 48.8210
|
| 83 |
+
S 36.1479 45.8597 48.8617
|
| 84 |
+
S 36.0678 45.9786 48.7594
|
| 85 |
+
S 36.0463 46.0382 48.6907
|
| 86 |
+
S 36.0878 45.9317 48.6335
|
| 87 |
+
S 36.0723 45.8572 48.6449
|
| 88 |
+
S 36.0925 45.8324 48.5721
|
| 89 |
+
S 36.1533 45.8727 48.4832
|
| 90 |
+
S 36.2803 45.7927 48.4494
|
| 91 |
+
S 36.2961 45.6807 48.4771
|
| 92 |
+
S 36.2161 45.6918 48.3944
|
| 93 |
+
S 36.0270 45.6846 48.2547
|
| 94 |
+
S 35.7438 45.6501 48.1814
|
| 95 |
+
S 35.4987 45.4582 48.1203
|
| 96 |
+
S 35.2244 45.3132 48.0739
|
| 97 |
+
S 34.9874 45.2122 47.9722
|
| 98 |
+
S 34.7596 45.1673 47.7099
|
| 99 |
+
S 34.4639 45.1764 47.4205
|
| 100 |
+
S 34.0848 45.1835 47.1321
|
| 101 |
+
S 33.7699 45.1394 46.9697
|
| 102 |
+
S 33.5212 45.2482 46.8596
|
| 103 |
+
S 33.4291 45.2841 46.6866
|
| 104 |
+
S 33.4077 45.2925 46.6999
|
| 105 |
+
S 33.4898 45.2423 46.7934
|
| 106 |
+
S 33.6593 45.3445 46.8508
|
| 107 |
+
S 33.8787 45.4599 46.8166
|
| 108 |
+
S 34.0816 45.5722 46.8097
|
| 109 |
+
S 34.2621 45.6361 46.8541
|
| 110 |
+
S 34.4931 45.6132 46.8479
|
| 111 |
+
S 34.6884 45.6674 46.6522
|
| 112 |
+
S 34.8352 45.7880 46.4209
|
| 113 |
+
S 34.9979 45.8315 46.2640
|
| 114 |
+
S 35.1241 45.8487 46.1385
|
| 115 |
+
S 35.1493 45.8243 46.0640
|
| 116 |
+
S 35.1225 45.7744 46.1289
|
| 117 |
+
S 35.0095 45.8363 46.1782
|
| 118 |
+
S 34.8770 45.8452 46.1920
|
| 119 |
+
S 34.7839 45.7958 46.3335
|
| 120 |
+
S 34.7499 45.8430 46.4964
|
| 121 |
+
S 34.7554 45.8618 46.4602
|
| 122 |
+
S 34.7642 45.8008 46.4053
|
| 123 |
+
S 34.8088 45.7686 46.3783
|
| 124 |
+
S 34.8013 45.6554 46.2686
|
| 125 |
+
S 34.7010 45.5527 46.2549
|
| 126 |
+
S 34.6011 45.5600 46.2415
|
| 127 |
+
S 34.4937 45.5937 46.1850
|
| 128 |
+
S 34.5630 45.4703 46.1152
|
| 129 |
+
S 34.5859 45.3176 46.2196
|
| 130 |
+
S 34.4497 45.3326 46.3397
|
| 131 |
+
S 34.3715 45.3843 46.3844
|
| 132 |
+
S 34.3692 45.3644 46.3802
|
| 133 |
+
S 34.3372 45.3385 46.2634
|
| 134 |
+
S 34.2589 45.3095 46.1436
|
| 135 |
+
S 34.0856 45.3183 46.1395
|
| 136 |
+
S 33.7932 45.2760 46.1855
|
| 137 |
+
S 33.3859 45.1942 46.2643
|
| 138 |
+
S 33.0440 45.0954 46.3416
|
4cbt_ligand_native_401/MCpath39.xyz
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
89
|
| 2 |
+
89
|
| 3 |
+
S 38.7349 45.5764 48.1094
|
| 4 |
+
S 38.6499 45.4733 48.2020
|
| 5 |
+
S 38.5430 45.3316 48.2194
|
| 6 |
+
S 38.4252 45.2931 48.2448
|
| 7 |
+
S 38.4134 45.2851 48.2519
|
| 8 |
+
S 38.4402 45.2450 48.2490
|
| 9 |
+
S 38.3872 45.2292 48.2390
|
| 10 |
+
S 38.3213 45.3658 48.1779
|
| 11 |
+
S 38.4101 45.4498 48.1940
|
| 12 |
+
S 38.5655 45.5248 48.1773
|
| 13 |
+
S 38.6561 45.7169 48.2087
|
| 14 |
+
S 38.6601 45.9119 48.2913
|
| 15 |
+
S 38.7242 45.9332 48.3187
|
| 16 |
+
S 38.7540 45.8385 48.3641
|
| 17 |
+
S 38.6631 45.7191 48.3775
|
| 18 |
+
S 38.5441 45.5684 48.2704
|
| 19 |
+
S 38.4986 45.5316 48.2334
|
| 20 |
+
S 38.5548 45.5316 48.2769
|
| 21 |
+
S 38.5280 45.4739 48.3650
|
| 22 |
+
S 38.5463 45.3956 48.4354
|
| 23 |
+
S 38.5991 45.4162 48.5328
|
| 24 |
+
S 38.5925 45.5086 48.6019
|
| 25 |
+
S 38.6327 45.4871 48.5916
|
| 26 |
+
S 38.6986 45.4450 48.5451
|
| 27 |
+
S 38.7039 45.3442 48.5670
|
| 28 |
+
S 38.6169 45.2007 48.5113
|
| 29 |
+
S 38.5802 45.1012 48.4924
|
| 30 |
+
S 38.5543 44.9760 48.5589
|
| 31 |
+
S 38.4790 44.7686 48.7225
|
| 32 |
+
S 38.4026 44.5194 48.8150
|
| 33 |
+
S 38.3753 44.3475 48.7786
|
| 34 |
+
S 38.4515 44.2328 48.7137
|
| 35 |
+
S 38.4774 44.1223 48.7110
|
| 36 |
+
S 38.5623 44.0986 48.6428
|
| 37 |
+
S 38.5739 44.1589 48.6722
|
| 38 |
+
S 38.5771 44.2087 48.7371
|
| 39 |
+
S 38.5234 44.1669 48.7029
|
| 40 |
+
S 38.4225 44.0959 48.6406
|
| 41 |
+
S 38.3403 44.0359 48.6195
|
| 42 |
+
S 38.2263 44.0103 48.6026
|
| 43 |
+
S 38.1621 43.9161 48.5067
|
| 44 |
+
S 37.9357 43.9453 48.4055
|
| 45 |
+
S 37.6160 44.0697 48.3266
|
| 46 |
+
S 37.4072 44.2038 48.2366
|
| 47 |
+
S 37.2536 44.2206 48.1506
|
| 48 |
+
S 37.0035 44.3167 48.1019
|
| 49 |
+
S 36.7863 44.4178 47.9609
|
| 50 |
+
S 36.5912 44.5530 47.7699
|
| 51 |
+
S 36.4228 44.5924 47.6779
|
| 52 |
+
S 36.3061 44.5796 47.5713
|
| 53 |
+
S 36.2006 44.6045 47.3471
|
| 54 |
+
S 36.0402 44.6378 47.1431
|
| 55 |
+
S 35.9804 44.6876 47.0108
|
| 56 |
+
S 35.9775 44.8648 46.9819
|
| 57 |
+
S 36.0162 44.9838 47.0144
|
| 58 |
+
S 36.1572 44.9760 47.0661
|
| 59 |
+
S 36.3397 45.0244 47.0505
|
| 60 |
+
S 36.4492 45.0471 46.9787
|
| 61 |
+
S 36.4228 44.9934 46.9326
|
| 62 |
+
S 36.3908 44.7681 46.9088
|
| 63 |
+
S 36.3559 44.5489 46.7773
|
| 64 |
+
S 36.2912 44.3839 46.6743
|
| 65 |
+
S 36.2151 44.4109 46.6193
|
| 66 |
+
S 36.2288 44.4293 46.6536
|
| 67 |
+
S 36.2979 44.4897 46.6107
|
| 68 |
+
S 36.3593 44.5267 46.5768
|
| 69 |
+
S 36.3427 44.5179 46.5599
|
| 70 |
+
S 36.3571 44.6562 46.5683
|
| 71 |
+
S 36.4499 44.6459 46.5745
|
| 72 |
+
S 36.5462 44.5490 46.6045
|
| 73 |
+
S 36.5865 44.4590 46.5914
|
| 74 |
+
S 36.7082 44.3318 46.5613
|
| 75 |
+
S 36.7793 44.2608 46.5876
|
| 76 |
+
S 36.8674 44.2719 46.5440
|
| 77 |
+
S 37.0187 44.1384 46.4893
|
| 78 |
+
S 37.1173 43.9592 46.5208
|
| 79 |
+
S 37.0826 43.8153 46.6659
|
| 80 |
+
S 37.0184 43.8123 46.6029
|
| 81 |
+
S 36.9428 43.7660 46.4919
|
| 82 |
+
S 36.8619 43.6137 46.4370
|
| 83 |
+
S 36.8327 43.3116 46.3607
|
| 84 |
+
S 36.7783 43.0675 46.2697
|
| 85 |
+
S 36.6493 42.8433 46.2175
|
| 86 |
+
S 36.4999 42.7275 46.2298
|
| 87 |
+
S 36.4143 42.6748 46.1484
|
| 88 |
+
S 36.4354 42.5020 46.0119
|
| 89 |
+
S 36.4450 42.3251 45.8415
|
| 90 |
+
S 36.2762 42.2128 45.7763
|
| 91 |
+
S 36.1492 42.0796 45.6927
|
4cbt_ligand_native_401/MCpath4.xyz
ADDED
|
@@ -0,0 +1,206 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
204
|
| 2 |
+
204
|
| 3 |
+
S 38.5574 45.4735 48.1732
|
| 4 |
+
S 38.5659 45.4942 48.2360
|
| 5 |
+
S 38.5975 45.5057 48.2937
|
| 6 |
+
S 38.6026 45.5336 48.3003
|
| 7 |
+
S 38.6605 45.6143 48.3134
|
| 8 |
+
S 38.6423 45.5737 48.3874
|
| 9 |
+
S 38.6285 45.4557 48.4760
|
| 10 |
+
S 38.6170 45.3632 48.4558
|
| 11 |
+
S 38.6141 45.2208 48.3403
|
| 12 |
+
S 38.6345 45.2359 48.1631
|
| 13 |
+
S 38.6529 45.3645 48.1646
|
| 14 |
+
S 38.7205 45.4102 48.2412
|
| 15 |
+
S 38.7715 45.3452 48.3555
|
| 16 |
+
S 38.8266 45.2969 48.3542
|
| 17 |
+
S 38.8031 45.2738 48.2772
|
| 18 |
+
S 38.7636 45.3449 48.2376
|
| 19 |
+
S 38.7507 45.4039 48.2616
|
| 20 |
+
S 38.6528 45.4646 48.3465
|
| 21 |
+
S 38.6089 45.5308 48.4379
|
| 22 |
+
S 38.5812 45.5514 48.4781
|
| 23 |
+
S 38.4524 45.4598 48.5028
|
| 24 |
+
S 38.3563 45.4567 48.5185
|
| 25 |
+
S 38.2810 45.4842 48.6252
|
| 26 |
+
S 38.2189 45.5405 48.6814
|
| 27 |
+
S 38.2939 45.5304 48.6842
|
| 28 |
+
S 38.3900 45.5109 48.6598
|
| 29 |
+
S 38.5089 45.5386 48.7166
|
| 30 |
+
S 38.5499 45.5168 48.7591
|
| 31 |
+
S 38.6383 45.4337 48.7650
|
| 32 |
+
S 38.7417 45.4348 48.8042
|
| 33 |
+
S 38.7517 45.4071 48.9034
|
| 34 |
+
S 38.5500 45.3300 48.9211
|
| 35 |
+
S 38.3897 45.2332 48.8283
|
| 36 |
+
S 38.1802 45.3551 48.7810
|
| 37 |
+
S 37.9081 45.3904 48.6824
|
| 38 |
+
S 37.4329 45.3843 48.5437
|
| 39 |
+
S 36.9837 45.3686 48.2048
|
| 40 |
+
S 36.7278 45.3192 47.9678
|
| 41 |
+
S 36.7446 45.2789 47.7412
|
| 42 |
+
S 36.8831 45.3577 47.5876
|
| 43 |
+
S 37.0771 45.5124 47.6544
|
| 44 |
+
S 37.0828 45.5886 47.7642
|
| 45 |
+
S 36.8987 45.5910 47.8569
|
| 46 |
+
S 36.8223 45.6010 47.8966
|
| 47 |
+
S 36.8832 45.5999 47.9342
|
| 48 |
+
S 36.9493 45.6248 48.0652
|
| 49 |
+
S 36.8434 45.6680 48.2297
|
| 50 |
+
S 36.6855 45.7952 48.3525
|
| 51 |
+
S 36.6554 45.8354 48.4180
|
| 52 |
+
S 36.5945 45.8866 48.3981
|
| 53 |
+
S 36.5640 45.8428 48.4159
|
| 54 |
+
S 36.5105 45.9599 48.5579
|
| 55 |
+
S 36.4638 46.1606 48.6258
|
| 56 |
+
S 36.4841 46.4975 48.7450
|
| 57 |
+
S 36.5726 46.8598 49.0174
|
| 58 |
+
S 36.7391 47.1148 49.2435
|
| 59 |
+
S 37.0089 47.1983 49.4260
|
| 60 |
+
S 37.3406 47.2757 49.5491
|
| 61 |
+
S 37.6362 47.3679 49.5763
|
| 62 |
+
S 37.8615 47.3562 49.6799
|
| 63 |
+
S 38.0118 47.4323 49.7283
|
| 64 |
+
S 38.1448 47.3886 49.7073
|
| 65 |
+
S 38.3016 47.2779 49.6798
|
| 66 |
+
S 38.4857 47.2334 49.5985
|
| 67 |
+
S 38.6451 47.3671 49.5235
|
| 68 |
+
S 38.8877 47.3997 49.3881
|
| 69 |
+
S 39.0667 47.3968 49.2099
|
| 70 |
+
S 39.0845 47.4911 49.1554
|
| 71 |
+
S 39.0090 47.7121 49.2507
|
| 72 |
+
S 38.9671 47.8946 49.5106
|
| 73 |
+
S 38.9301 48.1004 49.7039
|
| 74 |
+
S 38.9224 48.2186 49.7274
|
| 75 |
+
S 38.9535 48.2124 49.6685
|
| 76 |
+
S 38.9341 48.2411 49.7560
|
| 77 |
+
S 38.8181 48.3077 49.8367
|
| 78 |
+
S 38.7479 48.3041 49.7605
|
| 79 |
+
S 38.7322 48.2530 49.6461
|
| 80 |
+
S 38.6451 48.3115 49.6935
|
| 81 |
+
S 38.5985 48.3678 49.7579
|
| 82 |
+
S 38.6126 48.3775 49.9960
|
| 83 |
+
S 38.6494 48.3066 50.0673
|
| 84 |
+
S 38.7097 48.3827 50.1663
|
| 85 |
+
S 38.7696 48.4341 50.3082
|
| 86 |
+
S 38.8158 48.4540 50.4465
|
| 87 |
+
S 38.7630 48.3743 50.5250
|
| 88 |
+
S 38.6169 48.3492 50.5426
|
| 89 |
+
S 38.3976 48.3562 50.5259
|
| 90 |
+
S 38.2539 48.4249 50.5324
|
| 91 |
+
S 38.2216 48.3965 50.5607
|
| 92 |
+
S 38.2070 48.4229 50.5841
|
| 93 |
+
S 38.3141 48.4011 50.5630
|
| 94 |
+
S 38.5352 48.4743 50.5542
|
| 95 |
+
S 38.7902 48.5917 50.4179
|
| 96 |
+
S 38.9836 48.7226 50.4413
|
| 97 |
+
S 39.0358 48.8384 50.5351
|
| 98 |
+
S 39.0555 48.9076 50.5211
|
| 99 |
+
S 38.9603 48.8718 50.3875
|
| 100 |
+
S 38.8456 48.7776 50.2642
|
| 101 |
+
S 38.6629 48.7129 50.2733
|
| 102 |
+
S 38.5048 48.7542 50.3455
|
| 103 |
+
S 38.4189 48.7236 50.4116
|
| 104 |
+
S 38.4009 48.6300 50.3519
|
| 105 |
+
S 38.4557 48.5475 50.3205
|
| 106 |
+
S 38.3838 48.6498 50.4697
|
| 107 |
+
S 38.2708 48.7691 50.6087
|
| 108 |
+
S 38.1638 48.8108 50.7466
|
| 109 |
+
S 37.9720 48.7498 50.8368
|
| 110 |
+
S 37.6147 48.7775 50.8726
|
| 111 |
+
S 37.2423 48.8018 50.8063
|
| 112 |
+
S 36.8967 48.7569 50.6131
|
| 113 |
+
S 36.6121 48.7614 50.4314
|
| 114 |
+
S 36.3451 48.8558 50.3496
|
| 115 |
+
S 36.0848 48.9320 50.3092
|
| 116 |
+
S 35.8811 48.9159 50.3177
|
| 117 |
+
S 35.8566 48.9419 50.2769
|
| 118 |
+
S 35.9118 48.7971 50.2353
|
| 119 |
+
S 36.0082 48.5683 50.3046
|
| 120 |
+
S 36.1036 48.4738 50.3828
|
| 121 |
+
S 36.0970 48.5049 50.3355
|
| 122 |
+
S 35.9477 48.4155 50.1716
|
| 123 |
+
S 35.9192 48.2655 50.0357
|
| 124 |
+
S 35.9436 48.0981 49.9762
|
| 125 |
+
S 35.9703 48.0559 49.9079
|
| 126 |
+
S 35.9985 48.1078 49.9130
|
| 127 |
+
S 35.9207 48.1113 49.7823
|
| 128 |
+
S 35.8274 48.2534 49.5702
|
| 129 |
+
S 35.6099 48.2200 49.4181
|
| 130 |
+
S 35.4682 48.0951 49.2803
|
| 131 |
+
S 35.3394 47.9724 49.2271
|
| 132 |
+
S 35.2861 47.9441 49.1785
|
| 133 |
+
S 35.2045 47.8901 49.1867
|
| 134 |
+
S 35.1145 47.7435 49.0372
|
| 135 |
+
S 35.0318 47.5518 48.9517
|
| 136 |
+
S 34.9711 47.5429 48.8877
|
| 137 |
+
S 34.8797 47.5966 48.7987
|
| 138 |
+
S 34.7328 47.5878 48.8133
|
| 139 |
+
S 34.5917 47.5398 48.8236
|
| 140 |
+
S 34.5049 47.5464 48.7663
|
| 141 |
+
S 34.4199 47.5250 48.6355
|
| 142 |
+
S 34.3644 47.4741 48.4252
|
| 143 |
+
S 34.3505 47.5636 48.2356
|
| 144 |
+
S 34.2553 47.6242 48.1343
|
| 145 |
+
S 34.1014 47.5465 48.0491
|
| 146 |
+
S 33.9353 47.4881 47.9885
|
| 147 |
+
S 33.8283 47.3721 47.9296
|
| 148 |
+
S 33.8433 47.2983 47.7681
|
| 149 |
+
S 33.7985 47.2223 47.5695
|
| 150 |
+
S 33.6859 47.1504 47.3569
|
| 151 |
+
S 33.5328 47.1332 47.3749
|
| 152 |
+
S 33.2848 47.1689 47.3878
|
| 153 |
+
S 32.9592 47.2909 47.4166
|
| 154 |
+
S 32.6634 47.3978 47.5239
|
| 155 |
+
S 32.3539 47.5197 47.6023
|
| 156 |
+
S 32.2195 47.6084 47.7101
|
| 157 |
+
S 32.2459 47.6205 47.8194
|
| 158 |
+
S 32.2723 47.6395 47.8525
|
| 159 |
+
S 32.2257 47.7481 47.9430
|
| 160 |
+
S 32.1116 47.8766 48.0176
|
| 161 |
+
S 32.0100 48.0070 48.0729
|
| 162 |
+
S 31.9457 48.1031 48.1555
|
| 163 |
+
S 31.9712 48.1802 48.1804
|
| 164 |
+
S 32.0153 48.2790 48.1682
|
| 165 |
+
S 31.9940 48.3539 48.2086
|
| 166 |
+
S 32.0181 48.3737 48.2343
|
| 167 |
+
S 31.9825 48.4575 48.2043
|
| 168 |
+
S 31.8852 48.5698 48.1825
|
| 169 |
+
S 31.7947 48.6637 48.1239
|
| 170 |
+
S 31.7652 48.7353 48.2501
|
| 171 |
+
S 31.7964 48.7561 48.3881
|
| 172 |
+
S 31.7351 48.7272 48.4348
|
| 173 |
+
S 31.7076 48.7056 48.4882
|
| 174 |
+
S 31.7002 48.5937 48.6613
|
| 175 |
+
S 31.7821 48.4145 48.7504
|
| 176 |
+
S 31.9114 48.4342 48.6718
|
| 177 |
+
S 31.9347 48.5322 48.6131
|
| 178 |
+
S 31.8481 48.6022 48.6176
|
| 179 |
+
S 31.8204 48.7383 48.5382
|
| 180 |
+
S 31.7163 48.8353 48.5945
|
| 181 |
+
S 31.5884 48.7691 48.7143
|
| 182 |
+
S 31.4342 48.7289 48.7856
|
| 183 |
+
S 31.2172 48.8367 48.8077
|
| 184 |
+
S 30.8848 49.0376 48.8250
|
| 185 |
+
S 30.4533 49.2085 48.8279
|
| 186 |
+
S 29.9823 49.3377 48.7935
|
| 187 |
+
S 29.7077 49.4318 48.6971
|
| 188 |
+
S 29.5943 49.5339 48.7221
|
| 189 |
+
S 29.4970 49.6005 48.7899
|
| 190 |
+
S 29.3583 49.6287 48.9690
|
| 191 |
+
S 29.2332 49.6781 49.1137
|
| 192 |
+
S 29.2012 49.7199 49.2375
|
| 193 |
+
S 29.2835 49.7724 49.2458
|
| 194 |
+
S 29.3056 49.7823 49.2709
|
| 195 |
+
S 29.2695 49.7047 49.3407
|
| 196 |
+
S 29.2329 49.6408 49.3240
|
| 197 |
+
S 29.1613 49.5742 49.2201
|
| 198 |
+
S 29.0672 49.4334 49.2121
|
| 199 |
+
S 29.0616 49.3160 49.2682
|
| 200 |
+
S 28.9406 49.3814 49.3299
|
| 201 |
+
S 28.7872 49.4937 49.4693
|
| 202 |
+
S 28.6731 49.6460 49.4071
|
| 203 |
+
S 28.5213 49.8101 49.3573
|
| 204 |
+
S 28.3670 49.9759 49.4010
|
| 205 |
+
S 28.3360 50.0715 49.4811
|
| 206 |
+
S 28.3114 50.2348 49.5962
|
4cbt_ligand_native_401/MCpath40.xyz
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
74
|
| 2 |
+
74
|
| 3 |
+
S 38.5512 45.5325 48.2839
|
| 4 |
+
S 38.5063 45.5359 48.3140
|
| 5 |
+
S 38.5246 45.5394 48.2717
|
| 6 |
+
S 38.5324 45.5275 48.2522
|
| 7 |
+
S 38.5434 45.5825 48.3071
|
| 8 |
+
S 38.6434 45.6213 48.3811
|
| 9 |
+
S 38.6580 45.6988 48.4278
|
| 10 |
+
S 38.6792 45.7386 48.4317
|
| 11 |
+
S 38.7170 45.7326 48.4359
|
| 12 |
+
S 38.6846 45.7639 48.4002
|
| 13 |
+
S 38.5298 45.7509 48.5013
|
| 14 |
+
S 38.4420 45.6957 48.6222
|
| 15 |
+
S 38.4870 45.6162 48.6459
|
| 16 |
+
S 38.6067 45.6617 48.5561
|
| 17 |
+
S 38.6725 45.6133 48.4470
|
| 18 |
+
S 38.7039 45.4467 48.3019
|
| 19 |
+
S 38.7349 45.3476 48.2676
|
| 20 |
+
S 38.6203 45.3509 48.3087
|
| 21 |
+
S 38.4709 45.3646 48.3335
|
| 22 |
+
S 38.3728 45.4039 48.2776
|
| 23 |
+
S 38.3721 45.4262 48.3227
|
| 24 |
+
S 38.4440 45.4873 48.3245
|
| 25 |
+
S 38.5055 45.4912 48.3601
|
| 26 |
+
S 38.5326 45.5289 48.4040
|
| 27 |
+
S 38.5436 45.5443 48.4272
|
| 28 |
+
S 38.6070 45.4535 48.4290
|
| 29 |
+
S 38.6187 45.4002 48.4889
|
| 30 |
+
S 38.6259 45.5174 48.5993
|
| 31 |
+
S 38.6835 45.7344 48.6459
|
| 32 |
+
S 38.7533 45.8454 48.6511
|
| 33 |
+
S 38.6817 45.8239 48.7315
|
| 34 |
+
S 38.5793 45.7050 48.6564
|
| 35 |
+
S 38.4485 45.6181 48.5169
|
| 36 |
+
S 38.3487 45.5765 48.3487
|
| 37 |
+
S 38.2619 45.4687 48.3452
|
| 38 |
+
S 38.2253 45.4367 48.3517
|
| 39 |
+
S 38.2475 45.4253 48.4390
|
| 40 |
+
S 38.2683 45.4850 48.5682
|
| 41 |
+
S 38.3433 45.5676 48.6783
|
| 42 |
+
S 38.4172 45.5548 48.7654
|
| 43 |
+
S 38.2982 45.5895 48.8590
|
| 44 |
+
S 38.1361 45.6698 48.7455
|
| 45 |
+
S 37.9053 45.6093 48.6381
|
| 46 |
+
S 37.5697 45.4509 48.5037
|
| 47 |
+
S 37.0723 45.3268 48.4083
|
| 48 |
+
S 36.7224 45.3245 48.4191
|
| 49 |
+
S 36.4732 45.3285 48.5385
|
| 50 |
+
S 36.3631 45.2904 48.5490
|
| 51 |
+
S 36.3169 45.2553 48.4664
|
| 52 |
+
S 36.2745 45.1763 48.4320
|
| 53 |
+
S 36.2135 45.1393 48.4958
|
| 54 |
+
S 36.2524 45.2712 48.5872
|
| 55 |
+
S 36.3386 45.3553 48.6095
|
| 56 |
+
S 36.4039 45.4311 48.5882
|
| 57 |
+
S 36.4312 45.4837 48.6404
|
| 58 |
+
S 36.3870 45.5937 48.7603
|
| 59 |
+
S 36.4023 45.7091 48.6731
|
| 60 |
+
S 36.4075 45.7405 48.5427
|
| 61 |
+
S 36.4015 45.7407 48.5374
|
| 62 |
+
S 36.4535 45.7617 48.6288
|
| 63 |
+
S 36.4105 45.8076 48.6457
|
| 64 |
+
S 36.1869 45.9710 48.7061
|
| 65 |
+
S 35.9799 46.0788 48.6944
|
| 66 |
+
S 35.8833 46.0084 48.5665
|
| 67 |
+
S 35.8058 45.9048 48.2833
|
| 68 |
+
S 35.6149 45.8541 48.0679
|
| 69 |
+
S 35.3615 45.8856 47.8651
|
| 70 |
+
S 35.1714 45.9092 47.5753
|
| 71 |
+
S 35.0255 45.8632 47.3318
|
| 72 |
+
S 34.8069 45.6857 47.1463
|
| 73 |
+
S 34.5875 45.5350 47.0183
|
| 74 |
+
S 34.5320 45.4055 46.9945
|
| 75 |
+
S 34.4971 45.3090 46.9878
|
| 76 |
+
S 34.3943 45.1039 47.0204
|
4cbt_ligand_native_401/MCpath41.xyz
ADDED
|
@@ -0,0 +1,226 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
224
|
| 2 |
+
224
|
| 3 |
+
S 38.5761 45.9006 48.2173
|
| 4 |
+
S 38.6131 45.8865 48.2161
|
| 5 |
+
S 38.6750 45.8231 48.1677
|
| 6 |
+
S 38.6947 45.6898 48.1443
|
| 7 |
+
S 38.5748 45.7138 48.1557
|
| 8 |
+
S 38.4562 45.7646 48.1910
|
| 9 |
+
S 38.4018 45.6848 48.1743
|
| 10 |
+
S 38.3700 45.5725 48.1578
|
| 11 |
+
S 38.3986 45.4808 48.1410
|
| 12 |
+
S 38.4988 45.4322 48.1600
|
| 13 |
+
S 38.6549 45.2875 48.1446
|
| 14 |
+
S 38.7570 45.1650 48.2602
|
| 15 |
+
S 38.7838 45.2053 48.3240
|
| 16 |
+
S 38.8232 45.2915 48.2661
|
| 17 |
+
S 38.7986 45.3689 48.2006
|
| 18 |
+
S 38.7192 45.3943 48.1978
|
| 19 |
+
S 38.5718 45.4063 48.2522
|
| 20 |
+
S 38.4517 45.4674 48.2686
|
| 21 |
+
S 38.4201 45.4409 48.3432
|
| 22 |
+
S 38.5840 45.2993 48.3265
|
| 23 |
+
S 38.6386 45.2420 48.3128
|
| 24 |
+
S 38.5087 45.2422 48.2951
|
| 25 |
+
S 38.3960 45.2403 48.3144
|
| 26 |
+
S 38.3888 45.3279 48.4977
|
| 27 |
+
S 38.5419 45.4521 48.6196
|
| 28 |
+
S 38.6998 45.6462 48.7011
|
| 29 |
+
S 38.7728 45.7704 48.6251
|
| 30 |
+
S 38.6917 45.7926 48.5281
|
| 31 |
+
S 38.6274 45.7591 48.3911
|
| 32 |
+
S 38.5791 45.7373 48.3966
|
| 33 |
+
S 38.4332 45.6534 48.4131
|
| 34 |
+
S 38.2895 45.5364 48.4624
|
| 35 |
+
S 38.1668 45.5388 48.4259
|
| 36 |
+
S 38.0973 45.4598 48.3643
|
| 37 |
+
S 37.8793 45.4698 48.3087
|
| 38 |
+
S 37.6297 45.4947 48.2528
|
| 39 |
+
S 37.3443 45.4557 48.1548
|
| 40 |
+
S 37.1431 45.4972 47.9990
|
| 41 |
+
S 37.0482 45.5325 47.8228
|
| 42 |
+
S 37.0232 45.5687 47.6574
|
| 43 |
+
S 37.2099 45.5641 47.4680
|
| 44 |
+
S 37.2539 45.5924 47.3503
|
| 45 |
+
S 37.1095 45.7466 47.2375
|
| 46 |
+
S 37.0217 45.8653 47.0407
|
| 47 |
+
S 36.9867 45.8906 46.9784
|
| 48 |
+
S 37.0120 45.8854 46.9439
|
| 49 |
+
S 37.0396 45.9486 46.9172
|
| 50 |
+
S 37.0588 46.0951 46.7979
|
| 51 |
+
S 37.0866 46.2232 46.7287
|
| 52 |
+
S 37.1835 46.3620 46.7649
|
| 53 |
+
S 37.2972 46.5096 46.8366
|
| 54 |
+
S 37.5808 46.5644 46.9475
|
| 55 |
+
S 37.8737 46.4768 47.0577
|
| 56 |
+
S 38.0115 46.4560 46.9794
|
| 57 |
+
S 38.0533 46.4815 46.8318
|
| 58 |
+
S 38.0249 46.4742 46.8004
|
| 59 |
+
S 37.9245 46.4887 46.6544
|
| 60 |
+
S 37.7576 46.4836 46.6166
|
| 61 |
+
S 37.6022 46.4517 46.6497
|
| 62 |
+
S 37.3677 46.4136 46.7141
|
| 63 |
+
S 37.2531 46.3822 46.6309
|
| 64 |
+
S 37.1985 46.3724 46.4730
|
| 65 |
+
S 37.2042 46.3516 46.3396
|
| 66 |
+
S 37.2321 46.5616 46.2283
|
| 67 |
+
S 37.2832 46.6294 46.2134
|
| 68 |
+
S 37.3144 46.5687 46.3018
|
| 69 |
+
S 37.3295 46.5634 46.3653
|
| 70 |
+
S 37.4352 46.5993 46.3775
|
| 71 |
+
S 37.5991 46.5279 46.3310
|
| 72 |
+
S 37.5648 46.5367 46.3701
|
| 73 |
+
S 37.4632 46.6118 46.5143
|
| 74 |
+
S 37.4031 46.6338 46.5272
|
| 75 |
+
S 37.4095 46.5895 46.4893
|
| 76 |
+
S 37.4524 46.6506 46.4460
|
| 77 |
+
S 37.4018 46.6611 46.3944
|
| 78 |
+
S 37.4253 46.6574 46.2651
|
| 79 |
+
S 37.4373 46.7100 46.1091
|
| 80 |
+
S 37.4473 46.6855 45.7943
|
| 81 |
+
S 37.5093 46.6387 45.3998
|
| 82 |
+
S 37.5665 46.6465 45.1248
|
| 83 |
+
S 37.5263 46.6507 44.9692
|
| 84 |
+
S 37.5936 46.7369 44.9338
|
| 85 |
+
S 37.5798 46.7585 44.8745
|
| 86 |
+
S 37.5334 46.6797 44.7306
|
| 87 |
+
S 37.5029 46.7103 44.6321
|
| 88 |
+
S 37.3913 46.7724 44.6655
|
| 89 |
+
S 37.2661 46.7711 44.7551
|
| 90 |
+
S 37.2847 46.7757 44.8450
|
| 91 |
+
S 37.3393 46.7766 44.9804
|
| 92 |
+
S 37.3769 46.7551 45.0056
|
| 93 |
+
S 37.4378 46.7320 44.8758
|
| 94 |
+
S 37.4221 46.8264 44.6956
|
| 95 |
+
S 37.2861 46.8947 44.7025
|
| 96 |
+
S 37.2418 46.8428 44.7303
|
| 97 |
+
S 37.2235 46.7930 44.7124
|
| 98 |
+
S 37.1843 46.7412 44.7008
|
| 99 |
+
S 37.1991 46.7067 44.7757
|
| 100 |
+
S 37.2671 46.5449 44.7444
|
| 101 |
+
S 37.3189 46.4118 44.7147
|
| 102 |
+
S 37.3564 46.3208 44.6657
|
| 103 |
+
S 37.4063 46.3587 44.4769
|
| 104 |
+
S 37.4414 46.4776 44.3099
|
| 105 |
+
S 37.4212 46.6519 44.2629
|
| 106 |
+
S 37.3810 46.7155 44.2203
|
| 107 |
+
S 37.4128 46.6173 44.2163
|
| 108 |
+
S 37.5743 46.5492 44.2703
|
| 109 |
+
S 37.7170 46.5785 44.4346
|
| 110 |
+
S 37.8045 46.6574 44.4321
|
| 111 |
+
S 37.8079 46.7251 44.4412
|
| 112 |
+
S 37.7638 46.7741 44.5592
|
| 113 |
+
S 37.7930 46.7477 44.5609
|
| 114 |
+
S 37.7398 46.7609 44.5453
|
| 115 |
+
S 37.6183 46.7787 44.4869
|
| 116 |
+
S 37.4674 46.7324 44.4033
|
| 117 |
+
S 37.3274 46.7724 44.3884
|
| 118 |
+
S 37.2536 46.7673 44.3361
|
| 119 |
+
S 37.2334 46.6150 44.2375
|
| 120 |
+
S 37.1307 46.5371 44.1371
|
| 121 |
+
S 36.8402 46.4983 43.9273
|
| 122 |
+
S 36.4870 46.4006 43.6368
|
| 123 |
+
S 36.0902 46.3625 43.3699
|
| 124 |
+
S 35.8109 46.2274 43.1951
|
| 125 |
+
S 35.7087 46.1907 43.1312
|
| 126 |
+
S 35.6219 46.2926 43.0068
|
| 127 |
+
S 35.4523 46.3877 42.9068
|
| 128 |
+
S 35.2411 46.5581 42.8794
|
| 129 |
+
S 35.0691 46.6056 42.7822
|
| 130 |
+
S 35.0109 46.6588 42.7018
|
| 131 |
+
S 34.9859 46.6526 42.6717
|
| 132 |
+
S 34.9378 46.6463 42.6990
|
| 133 |
+
S 34.8635 46.6319 42.8125
|
| 134 |
+
S 34.7313 46.5770 42.9226
|
| 135 |
+
S 34.5392 46.5293 42.9580
|
| 136 |
+
S 34.3791 46.4695 42.9087
|
| 137 |
+
S 34.3003 46.3444 42.7324
|
| 138 |
+
S 34.1586 46.2286 42.5414
|
| 139 |
+
S 33.9768 46.1616 42.3978
|
| 140 |
+
S 33.8949 46.0632 42.2699
|
| 141 |
+
S 33.8271 46.0179 42.2429
|
| 142 |
+
S 33.8165 45.9449 42.2826
|
| 143 |
+
S 33.8019 45.9028 42.4539
|
| 144 |
+
S 33.8987 45.7586 42.5738
|
| 145 |
+
S 33.8265 45.7507 42.7781
|
| 146 |
+
S 33.7176 45.7444 42.9882
|
| 147 |
+
S 33.6464 45.6650 43.1513
|
| 148 |
+
S 33.5421 45.6182 43.3389
|
| 149 |
+
S 33.4504 45.6363 43.5844
|
| 150 |
+
S 33.4004 45.5239 43.8405
|
| 151 |
+
S 33.3977 45.3661 44.0934
|
| 152 |
+
S 33.4402 45.2485 44.3601
|
| 153 |
+
S 33.5755 45.2606 44.6498
|
| 154 |
+
S 33.7674 45.2490 44.8644
|
| 155 |
+
S 34.0174 45.2126 45.0431
|
| 156 |
+
S 34.2471 45.2708 45.2291
|
| 157 |
+
S 34.4655 45.2938 45.2555
|
| 158 |
+
S 34.7159 45.2762 45.2595
|
| 159 |
+
S 34.9516 45.2171 45.2781
|
| 160 |
+
S 35.1581 45.1787 45.2659
|
| 161 |
+
S 35.2178 45.2096 45.2225
|
| 162 |
+
S 35.1647 45.1675 45.1139
|
| 163 |
+
S 35.0989 45.1868 44.9949
|
| 164 |
+
S 35.1430 45.2532 44.9381
|
| 165 |
+
S 35.2874 45.4034 44.9026
|
| 166 |
+
S 35.4110 45.4914 44.9396
|
| 167 |
+
S 35.5943 45.4826 45.0004
|
| 168 |
+
S 35.7480 45.4762 45.0736
|
| 169 |
+
S 35.9181 45.3490 45.0528
|
| 170 |
+
S 35.9994 45.2206 44.9715
|
| 171 |
+
S 35.9626 45.1365 44.8661
|
| 172 |
+
S 35.9229 45.0066 44.7026
|
| 173 |
+
S 35.9269 44.7245 44.5910
|
| 174 |
+
S 35.9863 44.4792 44.4922
|
| 175 |
+
S 36.1057 44.2829 44.4534
|
| 176 |
+
S 36.1558 44.1917 44.5536
|
| 177 |
+
S 36.1717 44.1532 44.6155
|
| 178 |
+
S 36.1291 44.1306 44.5657
|
| 179 |
+
S 36.1603 44.1033 44.4910
|
| 180 |
+
S 36.1658 44.1158 44.4483
|
| 181 |
+
S 36.1800 44.1218 44.4315
|
| 182 |
+
S 36.1660 44.1396 44.4801
|
| 183 |
+
S 36.0902 44.1217 44.6085
|
| 184 |
+
S 35.9835 44.1140 44.7974
|
| 185 |
+
S 35.8558 44.0940 45.0200
|
| 186 |
+
S 35.7135 44.0868 45.2828
|
| 187 |
+
S 35.6714 44.0307 45.5322
|
| 188 |
+
S 35.7242 43.9806 45.7952
|
| 189 |
+
S 35.8345 43.8837 46.0701
|
| 190 |
+
S 35.9871 43.7489 46.2600
|
| 191 |
+
S 36.1973 43.6852 46.4418
|
| 192 |
+
S 36.4585 43.6661 46.5479
|
| 193 |
+
S 36.7457 43.6425 46.6139
|
| 194 |
+
S 36.8342 43.8012 46.6910
|
| 195 |
+
S 36.8923 44.0135 46.6850
|
| 196 |
+
S 36.9361 44.2168 46.5928
|
| 197 |
+
S 36.9827 44.3087 46.4607
|
| 198 |
+
S 36.9077 44.3846 46.4001
|
| 199 |
+
S 36.7643 44.3352 46.2611
|
| 200 |
+
S 36.5015 44.1602 46.1343
|
| 201 |
+
S 36.3933 44.0124 46.1470
|
| 202 |
+
S 36.4628 43.8915 46.2483
|
| 203 |
+
S 36.3781 43.7238 46.4155
|
| 204 |
+
S 36.3604 43.5295 46.6313
|
| 205 |
+
S 36.3854 43.4115 46.8705
|
| 206 |
+
S 36.4857 43.3574 47.1326
|
| 207 |
+
S 36.5482 43.3614 47.3612
|
| 208 |
+
S 36.5391 43.3744 47.5819
|
| 209 |
+
S 36.6115 43.2690 47.7312
|
| 210 |
+
S 36.6832 43.1289 47.9158
|
| 211 |
+
S 36.7331 42.9969 48.0038
|
| 212 |
+
S 36.6930 42.9610 48.0548
|
| 213 |
+
S 36.6214 42.9447 47.9466
|
| 214 |
+
S 36.5695 42.9063 47.7581
|
| 215 |
+
S 36.4704 42.9263 47.6417
|
| 216 |
+
S 36.3872 42.8677 47.5864
|
| 217 |
+
S 36.3243 42.7151 47.4783
|
| 218 |
+
S 36.1527 42.5970 47.4180
|
| 219 |
+
S 36.0775 42.5525 47.3371
|
| 220 |
+
S 36.0695 42.6113 47.3482
|
| 221 |
+
S 35.9399 42.8229 47.3659
|
| 222 |
+
S 35.7195 42.8715 47.3696
|
| 223 |
+
S 35.5698 42.7848 47.3957
|
| 224 |
+
S 35.4394 42.6631 47.4180
|
| 225 |
+
S 35.2562 42.5242 47.3520
|
| 226 |
+
S 35.0942 42.4190 47.2949
|
4cbt_ligand_native_401/MCpath42.xyz
ADDED
|
@@ -0,0 +1,209 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
207
|
| 2 |
+
207
|
| 3 |
+
S 38.7475 45.4045 48.3513
|
| 4 |
+
S 38.6934 45.4384 48.3362
|
| 5 |
+
S 38.5759 45.4430 48.2688
|
| 6 |
+
S 38.4723 45.5014 48.2605
|
| 7 |
+
S 38.4531 45.5492 48.2375
|
| 8 |
+
S 38.4501 45.5168 48.2974
|
| 9 |
+
S 38.5194 45.4630 48.3270
|
| 10 |
+
S 38.5470 45.3627 48.2984
|
| 11 |
+
S 38.5878 45.3062 48.3311
|
| 12 |
+
S 38.6682 45.3664 48.5081
|
| 13 |
+
S 38.6795 45.4855 48.5987
|
| 14 |
+
S 38.7239 45.5255 48.6141
|
| 15 |
+
S 38.7581 45.5868 48.5121
|
| 16 |
+
S 38.7560 45.6695 48.4017
|
| 17 |
+
S 38.6911 45.6878 48.3552
|
| 18 |
+
S 38.6678 45.5985 48.3493
|
| 19 |
+
S 38.5456 45.5485 48.4459
|
| 20 |
+
S 38.5433 45.6350 48.5224
|
| 21 |
+
S 38.6459 45.6948 48.5091
|
| 22 |
+
S 38.7180 45.6807 48.5171
|
| 23 |
+
S 38.7335 45.7065 48.4654
|
| 24 |
+
S 38.7378 45.7214 48.4301
|
| 25 |
+
S 38.7336 45.6840 48.3940
|
| 26 |
+
S 38.6595 45.6391 48.2929
|
| 27 |
+
S 38.5732 45.6105 48.2474
|
| 28 |
+
S 38.5098 45.5962 48.1751
|
| 29 |
+
S 38.4150 45.5998 48.1514
|
| 30 |
+
S 38.4354 45.5983 48.1902
|
| 31 |
+
S 38.4482 45.5121 48.2523
|
| 32 |
+
S 38.5058 45.5227 48.2281
|
| 33 |
+
S 38.5662 45.4692 48.2721
|
| 34 |
+
S 38.5647 45.2808 48.3747
|
| 35 |
+
S 38.4909 45.2396 48.4077
|
| 36 |
+
S 38.4473 45.3063 48.4325
|
| 37 |
+
S 38.5065 45.3957 48.4112
|
| 38 |
+
S 38.5940 45.4409 48.3779
|
| 39 |
+
S 38.6801 45.4106 48.3612
|
| 40 |
+
S 38.6232 45.4057 48.4181
|
| 41 |
+
S 38.6161 45.4088 48.3939
|
| 42 |
+
S 38.5847 45.5301 48.4046
|
| 43 |
+
S 38.5185 45.6401 48.4385
|
| 44 |
+
S 38.4996 45.6633 48.4778
|
| 45 |
+
S 38.5164 45.5750 48.4535
|
| 46 |
+
S 38.4947 45.5588 48.4542
|
| 47 |
+
S 38.3721 45.5542 48.4834
|
| 48 |
+
S 38.2718 45.5034 48.4414
|
| 49 |
+
S 38.2927 45.4961 48.4216
|
| 50 |
+
S 38.4074 45.6165 48.4530
|
| 51 |
+
S 38.4733 45.7569 48.5022
|
| 52 |
+
S 38.4585 45.7220 48.5037
|
| 53 |
+
S 38.3850 45.5224 48.5291
|
| 54 |
+
S 38.2418 45.4119 48.6528
|
| 55 |
+
S 38.2049 45.3159 48.7434
|
| 56 |
+
S 38.2631 45.3372 48.6542
|
| 57 |
+
S 38.2854 45.4810 48.5951
|
| 58 |
+
S 38.3224 45.5159 48.6950
|
| 59 |
+
S 38.2686 45.4896 48.8960
|
| 60 |
+
S 38.2002 45.3701 49.0542
|
| 61 |
+
S 38.2508 45.2417 49.4528
|
| 62 |
+
S 38.4627 45.2500 50.0443
|
| 63 |
+
S 38.6471 45.3351 50.3371
|
| 64 |
+
S 38.6757 45.3315 50.4690
|
| 65 |
+
S 38.6068 45.3657 50.4918
|
| 66 |
+
S 38.4207 45.3794 50.4686
|
| 67 |
+
S 38.2182 45.3147 50.3611
|
| 68 |
+
S 38.0680 45.4444 50.1596
|
| 69 |
+
S 37.8877 45.5261 49.9058
|
| 70 |
+
S 37.5362 45.5274 49.7843
|
| 71 |
+
S 37.0273 45.4960 49.7921
|
| 72 |
+
S 36.7005 45.5611 49.6940
|
| 73 |
+
S 36.5555 45.5520 49.4596
|
| 74 |
+
S 36.3519 45.4981 49.3590
|
| 75 |
+
S 36.1860 45.4715 49.3373
|
| 76 |
+
S 36.0625 45.5066 49.3727
|
| 77 |
+
S 36.1397 45.5314 49.3390
|
| 78 |
+
S 36.2673 45.4722 49.2551
|
| 79 |
+
S 36.3425 45.4589 49.3041
|
| 80 |
+
S 36.3005 45.5050 49.4070
|
| 81 |
+
S 36.1942 45.5237 49.5054
|
| 82 |
+
S 36.0797 45.5711 49.4825
|
| 83 |
+
S 35.9925 45.5446 49.4730
|
| 84 |
+
S 35.9144 45.5349 49.5547
|
| 85 |
+
S 35.8798 45.5350 49.5747
|
| 86 |
+
S 35.8059 45.5007 49.5723
|
| 87 |
+
S 35.6993 45.5098 49.5256
|
| 88 |
+
S 35.6798 45.5353 49.4135
|
| 89 |
+
S 35.7077 45.4725 49.2021
|
| 90 |
+
S 35.6619 45.4024 49.0900
|
| 91 |
+
S 35.6001 45.4114 49.1145
|
| 92 |
+
S 35.6448 45.5283 49.0821
|
| 93 |
+
S 35.7529 45.4617 49.0552
|
| 94 |
+
S 35.8669 45.3742 49.1424
|
| 95 |
+
S 35.9493 45.3788 49.2975
|
| 96 |
+
S 35.9929 45.4576 49.3517
|
| 97 |
+
S 36.0418 45.4197 49.4188
|
| 98 |
+
S 36.0393 45.3631 49.3913
|
| 99 |
+
S 35.8618 45.4751 49.2778
|
| 100 |
+
S 35.7403 45.5428 49.1871
|
| 101 |
+
S 35.6946 45.5748 49.1328
|
| 102 |
+
S 35.6864 45.6227 49.1102
|
| 103 |
+
S 35.5943 45.5941 49.1841
|
| 104 |
+
S 35.5181 45.5809 49.2505
|
| 105 |
+
S 35.5013 45.5944 49.3104
|
| 106 |
+
S 35.4937 45.6480 49.4047
|
| 107 |
+
S 35.5085 45.8038 49.4121
|
| 108 |
+
S 35.5367 45.8862 49.4095
|
| 109 |
+
S 35.6143 45.9393 49.3734
|
| 110 |
+
S 35.6200 46.0058 49.3483
|
| 111 |
+
S 35.6042 46.0759 49.2964
|
| 112 |
+
S 35.6045 46.1267 49.3174
|
| 113 |
+
S 35.8266 46.4071 49.3077
|
| 114 |
+
S 36.0953 46.7962 49.4694
|
| 115 |
+
S 36.3663 47.1496 49.5790
|
| 116 |
+
S 36.7176 47.2623 49.6868
|
| 117 |
+
S 37.1238 47.2328 49.6923
|
| 118 |
+
S 37.4262 47.2220 49.7106
|
| 119 |
+
S 37.5578 47.2643 49.8447
|
| 120 |
+
S 37.5467 47.2922 49.9911
|
| 121 |
+
S 37.5648 47.3123 50.0369
|
| 122 |
+
S 37.5661 47.2809 49.9921
|
| 123 |
+
S 37.5315 47.2598 49.8976
|
| 124 |
+
S 37.5606 47.3323 49.6427
|
| 125 |
+
S 37.4667 47.3708 49.5640
|
| 126 |
+
S 37.3969 47.5210 49.6595
|
| 127 |
+
S 37.4362 47.4733 49.8446
|
| 128 |
+
S 37.5989 47.4945 49.8011
|
| 129 |
+
S 37.7389 47.5532 49.8016
|
| 130 |
+
S 37.8210 47.5762 49.8754
|
| 131 |
+
S 37.8238 47.5930 49.8849
|
| 132 |
+
S 37.6969 47.5838 49.7534
|
| 133 |
+
S 37.5709 47.5722 49.5809
|
| 134 |
+
S 37.4482 47.6757 49.4979
|
| 135 |
+
S 37.3807 47.7072 49.3939
|
| 136 |
+
S 37.3522 47.8002 49.4009
|
| 137 |
+
S 37.3664 47.8663 49.4021
|
| 138 |
+
S 37.4230 47.8110 49.4007
|
| 139 |
+
S 37.4825 47.7393 49.3848
|
| 140 |
+
S 37.5015 47.6940 49.4676
|
| 141 |
+
S 37.4240 47.7035 49.5861
|
| 142 |
+
S 37.3794 47.7067 49.6462
|
| 143 |
+
S 37.4042 47.7792 49.6324
|
| 144 |
+
S 37.4637 47.8368 49.5804
|
| 145 |
+
S 37.6046 47.8184 49.6105
|
| 146 |
+
S 37.7844 47.8842 49.6219
|
| 147 |
+
S 37.9159 47.9119 49.7903
|
| 148 |
+
S 37.9959 47.9575 49.9428
|
| 149 |
+
S 38.0108 47.9687 49.9000
|
| 150 |
+
S 37.8720 47.9318 49.8525
|
| 151 |
+
S 37.7811 47.8975 49.7216
|
| 152 |
+
S 37.6593 47.8084 49.5735
|
| 153 |
+
S 37.4483 47.8335 49.5308
|
| 154 |
+
S 37.2331 47.8402 49.4902
|
| 155 |
+
S 37.0620 47.9421 49.4774
|
| 156 |
+
S 36.6669 48.1161 49.5107
|
| 157 |
+
S 36.1134 48.3752 49.5715
|
| 158 |
+
S 35.7400 48.5421 49.4393
|
| 159 |
+
S 35.4054 48.4376 49.3402
|
| 160 |
+
S 35.1811 48.4165 49.1993
|
| 161 |
+
S 35.1289 48.3854 49.0633
|
| 162 |
+
S 35.1438 48.4040 48.9425
|
| 163 |
+
S 35.1878 48.2992 48.9104
|
| 164 |
+
S 35.2026 48.1281 48.8743
|
| 165 |
+
S 35.1621 47.9802 48.9540
|
| 166 |
+
S 35.1599 47.9115 48.9510
|
| 167 |
+
S 35.1360 47.8690 48.8922
|
| 168 |
+
S 35.0982 47.7364 48.7552
|
| 169 |
+
S 35.0916 47.7562 48.6173
|
| 170 |
+
S 35.1063 47.8251 48.5366
|
| 171 |
+
S 35.0649 47.8003 48.5227
|
| 172 |
+
S 34.9183 47.7417 48.4362
|
| 173 |
+
S 34.7694 47.7779 48.2848
|
| 174 |
+
S 34.5904 47.7966 48.1935
|
| 175 |
+
S 34.3405 47.7005 48.2866
|
| 176 |
+
S 34.1157 47.6344 48.2939
|
| 177 |
+
S 33.9138 47.5520 48.1834
|
| 178 |
+
S 33.6462 47.4893 48.1032
|
| 179 |
+
S 33.4324 47.5626 47.9590
|
| 180 |
+
S 33.2927 47.6375 47.8857
|
| 181 |
+
S 33.3066 47.8590 47.7185
|
| 182 |
+
S 33.4043 47.9979 47.5493
|
| 183 |
+
S 33.5439 48.0067 47.5107
|
| 184 |
+
S 33.6185 47.8926 47.5401
|
| 185 |
+
S 33.7256 47.6726 47.6345
|
| 186 |
+
S 33.7565 47.4339 47.6573
|
| 187 |
+
S 33.7088 47.2286 47.6304
|
| 188 |
+
S 33.6414 47.2093 47.4643
|
| 189 |
+
S 33.5480 47.1844 47.2949
|
| 190 |
+
S 33.4638 47.1308 47.1506
|
| 191 |
+
S 33.3958 46.9808 47.1620
|
| 192 |
+
S 33.3418 46.7858 47.2219
|
| 193 |
+
S 33.2481 46.6018 47.2060
|
| 194 |
+
S 33.2552 46.4126 47.2185
|
| 195 |
+
S 33.2881 46.1597 47.2423
|
| 196 |
+
S 33.3813 45.9488 47.2393
|
| 197 |
+
S 33.5109 45.9428 47.0622
|
| 198 |
+
S 33.5872 46.0194 46.8766
|
| 199 |
+
S 33.6060 46.0438 46.8290
|
| 200 |
+
S 33.6864 46.0271 46.8027
|
| 201 |
+
S 33.7521 45.9870 46.7119
|
| 202 |
+
S 33.8508 46.0003 46.7355
|
| 203 |
+
S 34.0041 45.9295 46.7361
|
| 204 |
+
S 34.0799 45.7755 46.7669
|
| 205 |
+
S 34.1150 45.6723 46.6922
|
| 206 |
+
S 34.0852 45.5536 46.6067
|
| 207 |
+
S 34.0267 45.3458 46.5864
|
| 208 |
+
S 33.9983 45.2305 46.7071
|
| 209 |
+
S 33.9779 45.1253 46.6337
|
4cbt_ligand_native_401/MCpath43.xyz
ADDED
|
@@ -0,0 +1,204 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
202
|
| 2 |
+
202
|
| 3 |
+
S 38.8721 45.3758 48.0665
|
| 4 |
+
S 38.7958 45.3920 48.1446
|
| 5 |
+
S 38.7043 45.3591 48.1720
|
| 6 |
+
S 38.6894 45.3193 48.1586
|
| 7 |
+
S 38.6749 45.3670 48.1578
|
| 8 |
+
S 38.6713 45.4334 48.1869
|
| 9 |
+
S 38.7750 45.3868 48.1998
|
| 10 |
+
S 38.7760 45.3437 48.2018
|
| 11 |
+
S 38.7447 45.3664 48.1522
|
| 12 |
+
S 38.7198 45.3702 48.2194
|
| 13 |
+
S 38.7090 45.3529 48.2996
|
| 14 |
+
S 38.6845 45.4076 48.4004
|
| 15 |
+
S 38.6084 45.5006 48.4071
|
| 16 |
+
S 38.4797 45.5420 48.3797
|
| 17 |
+
S 38.3356 45.6492 48.3127
|
| 18 |
+
S 38.3592 45.7880 48.2228
|
| 19 |
+
S 38.4910 45.7659 48.2255
|
| 20 |
+
S 38.5687 45.7447 48.3217
|
| 21 |
+
S 38.7319 45.7512 48.3772
|
| 22 |
+
S 38.8389 45.6524 48.3962
|
| 23 |
+
S 38.7800 45.5892 48.4885
|
| 24 |
+
S 38.7628 45.4372 48.5907
|
| 25 |
+
S 38.8966 45.2836 48.6563
|
| 26 |
+
S 38.9604 45.2662 48.8026
|
| 27 |
+
S 38.9103 45.2428 48.8763
|
| 28 |
+
S 38.8232 45.3388 48.8599
|
| 29 |
+
S 38.6339 45.4695 48.9099
|
| 30 |
+
S 38.5606 45.5394 48.9455
|
| 31 |
+
S 38.4715 45.6610 48.9196
|
| 32 |
+
S 38.4037 45.8643 48.7471
|
| 33 |
+
S 38.3680 45.9660 48.6406
|
| 34 |
+
S 38.3250 45.9551 48.6072
|
| 35 |
+
S 38.3030 45.9517 48.5104
|
| 36 |
+
S 38.3717 46.0089 48.3921
|
| 37 |
+
S 38.4245 45.9145 48.4728
|
| 38 |
+
S 38.4809 45.7365 48.6008
|
| 39 |
+
S 38.5140 45.6289 48.6361
|
| 40 |
+
S 38.4679 45.6140 48.5524
|
| 41 |
+
S 38.4093 45.5133 48.4216
|
| 42 |
+
S 38.2894 45.4972 48.2479
|
| 43 |
+
S 38.2360 45.4857 48.2058
|
| 44 |
+
S 38.2186 45.6787 48.2564
|
| 45 |
+
S 38.2459 45.8261 48.2701
|
| 46 |
+
S 38.2910 45.8221 48.4245
|
| 47 |
+
S 38.3196 45.6768 48.6071
|
| 48 |
+
S 38.3167 45.5616 48.4954
|
| 49 |
+
S 38.2164 45.4724 48.3788
|
| 50 |
+
S 38.2357 45.4552 48.4061
|
| 51 |
+
S 38.3828 45.4254 48.3896
|
| 52 |
+
S 38.5084 45.4065 48.3789
|
| 53 |
+
S 38.6622 45.4425 48.5380
|
| 54 |
+
S 38.7721 45.4603 48.6385
|
| 55 |
+
S 38.8423 45.4953 48.6806
|
| 56 |
+
S 38.9375 45.4641 48.7401
|
| 57 |
+
S 38.9505 45.4335 48.6944
|
| 58 |
+
S 38.9067 45.4461 48.6754
|
| 59 |
+
S 38.8168 45.5078 48.6274
|
| 60 |
+
S 38.6878 45.6520 48.5404
|
| 61 |
+
S 38.6793 45.8099 48.5431
|
| 62 |
+
S 38.7572 45.8292 48.5675
|
| 63 |
+
S 38.8180 45.8367 48.5585
|
| 64 |
+
S 38.6032 45.9023 48.5564
|
| 65 |
+
S 38.3433 45.8570 48.6209
|
| 66 |
+
S 38.1688 45.7460 48.7532
|
| 67 |
+
S 37.8230 45.5984 48.6688
|
| 68 |
+
S 37.1142 45.4386 48.4692
|
| 69 |
+
S 36.4405 45.3710 48.2452
|
| 70 |
+
S 36.0853 45.1839 48.0161
|
| 71 |
+
S 36.0455 45.1349 47.8580
|
| 72 |
+
S 36.1550 45.0509 47.8855
|
| 73 |
+
S 36.2558 44.9363 48.0219
|
| 74 |
+
S 36.3370 44.8171 47.9517
|
| 75 |
+
S 36.3044 44.7329 47.7524
|
| 76 |
+
S 36.2974 44.7483 47.5090
|
| 77 |
+
S 36.3295 44.6952 47.3240
|
| 78 |
+
S 36.4141 44.6068 47.1023
|
| 79 |
+
S 36.4658 44.5182 47.0482
|
| 80 |
+
S 36.4787 44.5981 46.9857
|
| 81 |
+
S 36.5037 44.5522 46.9626
|
| 82 |
+
S 36.5347 44.5648 46.9098
|
| 83 |
+
S 36.4856 44.6340 46.9627
|
| 84 |
+
S 36.5267 44.7029 46.9781
|
| 85 |
+
S 36.4742 44.7521 46.9974
|
| 86 |
+
S 36.4112 44.8121 46.9644
|
| 87 |
+
S 36.3563 44.8005 46.8746
|
| 88 |
+
S 36.2233 44.8664 46.6981
|
| 89 |
+
S 36.0764 44.8738 46.5440
|
| 90 |
+
S 35.9599 44.8786 46.4680
|
| 91 |
+
S 35.8665 44.8784 46.3727
|
| 92 |
+
S 35.7346 44.8127 46.2677
|
| 93 |
+
S 35.6325 44.8467 46.1674
|
| 94 |
+
S 35.4957 44.8488 46.0359
|
| 95 |
+
S 35.3622 44.8607 45.9809
|
| 96 |
+
S 35.3218 44.9357 46.0148
|
| 97 |
+
S 35.3863 44.9899 46.0434
|
| 98 |
+
S 35.4726 45.0509 46.0085
|
| 99 |
+
S 35.5343 45.0508 46.0120
|
| 100 |
+
S 35.7109 45.0158 46.0132
|
| 101 |
+
S 35.9767 44.9754 45.8800
|
| 102 |
+
S 36.1863 44.9771 45.7970
|
| 103 |
+
S 36.3725 44.9983 45.7201
|
| 104 |
+
S 36.5310 44.9593 45.6550
|
| 105 |
+
S 36.7158 44.8031 45.6559
|
| 106 |
+
S 36.9736 44.6487 45.7363
|
| 107 |
+
S 37.0490 44.5590 45.8024
|
| 108 |
+
S 37.1438 44.3702 45.7929
|
| 109 |
+
S 37.2670 44.1869 45.8044
|
| 110 |
+
S 37.3935 44.0988 45.8996
|
| 111 |
+
S 37.4982 44.1264 45.9387
|
| 112 |
+
S 37.5493 44.2693 45.9973
|
| 113 |
+
S 37.7230 44.5031 46.0443
|
| 114 |
+
S 37.8407 44.7345 46.0793
|
| 115 |
+
S 37.9866 44.7683 46.0713
|
| 116 |
+
S 38.2086 44.7646 45.9540
|
| 117 |
+
S 38.4248 44.7676 45.8694
|
| 118 |
+
S 38.5969 44.8569 45.7222
|
| 119 |
+
S 38.7318 44.9588 45.6946
|
| 120 |
+
S 38.8194 44.9826 45.6530
|
| 121 |
+
S 38.8999 45.0264 45.7050
|
| 122 |
+
S 38.9383 44.9927 45.8759
|
| 123 |
+
S 39.0061 44.9471 46.0294
|
| 124 |
+
S 39.0932 44.8419 46.1537
|
| 125 |
+
S 39.2184 44.6487 46.2385
|
| 126 |
+
S 39.2455 44.5343 46.3600
|
| 127 |
+
S 39.1481 44.5049 46.4266
|
| 128 |
+
S 39.1492 44.5704 46.3428
|
| 129 |
+
S 39.1029 44.6472 46.2390
|
| 130 |
+
S 38.9256 44.7123 46.1174
|
| 131 |
+
S 38.7420 44.8508 45.9426
|
| 132 |
+
S 38.5295 44.8689 45.7243
|
| 133 |
+
S 38.4911 44.8375 45.4955
|
| 134 |
+
S 38.4829 44.7237 45.3649
|
| 135 |
+
S 38.5061 44.6382 45.2595
|
| 136 |
+
S 38.4571 44.6737 45.1758
|
| 137 |
+
S 38.3029 44.6087 45.0783
|
| 138 |
+
S 38.0442 44.6236 45.0060
|
| 139 |
+
S 37.7754 44.5034 44.9304
|
| 140 |
+
S 37.5670 44.4484 44.8876
|
| 141 |
+
S 37.4374 44.3896 44.7630
|
| 142 |
+
S 37.3293 44.3362 44.4398
|
| 143 |
+
S 37.1632 44.3942 44.1405
|
| 144 |
+
S 36.9608 44.5491 43.9674
|
| 145 |
+
S 36.8755 44.6307 43.8512
|
| 146 |
+
S 36.8379 44.7047 43.7261
|
| 147 |
+
S 36.8618 44.6926 43.6845
|
| 148 |
+
S 36.9137 44.7432 43.7086
|
| 149 |
+
S 36.8713 44.6675 43.7338
|
| 150 |
+
S 36.7665 44.7344 43.6976
|
| 151 |
+
S 36.5918 44.7687 43.6592
|
| 152 |
+
S 36.3880 44.7922 43.6462
|
| 153 |
+
S 36.3237 44.8973 43.6018
|
| 154 |
+
S 36.2588 44.9511 43.6291
|
| 155 |
+
S 36.2643 45.0064 43.5598
|
| 156 |
+
S 36.1580 44.8914 43.4585
|
| 157 |
+
S 36.0634 44.9070 43.4148
|
| 158 |
+
S 35.9649 45.0997 43.4154
|
| 159 |
+
S 35.8288 45.1812 43.4450
|
| 160 |
+
S 35.7810 45.2398 43.5175
|
| 161 |
+
S 35.7129 45.3093 43.5933
|
| 162 |
+
S 35.6985 45.4358 43.5833
|
| 163 |
+
S 35.6760 45.5675 43.5539
|
| 164 |
+
S 35.6391 45.7003 43.4929
|
| 165 |
+
S 35.5623 45.7340 43.5967
|
| 166 |
+
S 35.5565 45.7421 43.6770
|
| 167 |
+
S 35.5941 45.8354 43.7275
|
| 168 |
+
S 35.5406 45.8504 43.8086
|
| 169 |
+
S 35.4262 45.8154 43.8409
|
| 170 |
+
S 35.4131 45.7818 43.7339
|
| 171 |
+
S 35.3641 45.7523 43.5995
|
| 172 |
+
S 35.3744 45.7573 43.3951
|
| 173 |
+
S 35.3144 45.6413 43.2367
|
| 174 |
+
S 35.1542 45.5579 43.0961
|
| 175 |
+
S 35.0352 45.4891 42.9071
|
| 176 |
+
S 34.8667 45.3631 42.7733
|
| 177 |
+
S 34.6706 45.2660 42.6769
|
| 178 |
+
S 34.5478 45.2405 42.5838
|
| 179 |
+
S 34.3856 45.2383 42.5235
|
| 180 |
+
S 34.2724 45.2953 42.4258
|
| 181 |
+
S 34.0279 45.4420 42.3462
|
| 182 |
+
S 33.8612 45.6749 42.2060
|
| 183 |
+
S 33.7515 45.7790 42.2774
|
| 184 |
+
S 33.7031 45.8762 42.4872
|
| 185 |
+
S 33.7359 46.0595 42.6780
|
| 186 |
+
S 33.8731 46.2280 42.7245
|
| 187 |
+
S 33.9414 46.3189 42.6866
|
| 188 |
+
S 33.9249 46.4011 42.6443
|
| 189 |
+
S 33.8339 46.3843 42.6828
|
| 190 |
+
S 33.6948 46.3762 42.8080
|
| 191 |
+
S 33.5799 46.4010 42.8347
|
| 192 |
+
S 33.4364 46.3924 42.8155
|
| 193 |
+
S 33.3656 46.3786 42.7538
|
| 194 |
+
S 33.2622 46.2863 42.6148
|
| 195 |
+
S 33.0759 46.1957 42.5982
|
| 196 |
+
S 32.9729 46.2017 42.5587
|
| 197 |
+
S 32.9549 46.2422 42.5018
|
| 198 |
+
S 32.9184 46.3201 42.5078
|
| 199 |
+
S 32.8110 46.4070 42.5016
|
| 200 |
+
S 32.8014 46.4265 42.4147
|
| 201 |
+
S 32.7807 46.3001 42.2772
|
| 202 |
+
S 32.7291 46.1840 42.1676
|
| 203 |
+
S 32.6239 46.1264 42.1173
|
| 204 |
+
S 32.5123 46.0633 42.0645
|
4cbt_ligand_native_401/MCpath44.xyz
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
136
|
| 2 |
+
136
|
| 3 |
+
S 38.3423 45.5345 48.3326
|
| 4 |
+
S 38.4740 45.5946 48.3413
|
| 5 |
+
S 38.5764 45.5968 48.3510
|
| 6 |
+
S 38.6355 45.5766 48.3652
|
| 7 |
+
S 38.6162 45.4810 48.4454
|
| 8 |
+
S 38.6467 45.3541 48.4851
|
| 9 |
+
S 38.6380 45.2395 48.4894
|
| 10 |
+
S 38.6455 45.2155 48.5123
|
| 11 |
+
S 38.6384 45.2755 48.5019
|
| 12 |
+
S 38.6699 45.2826 48.5270
|
| 13 |
+
S 38.7178 45.2600 48.5079
|
| 14 |
+
S 38.7900 45.2439 48.4594
|
| 15 |
+
S 38.8550 45.2808 48.3904
|
| 16 |
+
S 38.8211 45.2854 48.4242
|
| 17 |
+
S 38.8481 45.2890 48.5013
|
| 18 |
+
S 38.7908 45.3599 48.5615
|
| 19 |
+
S 38.7565 45.4719 48.5741
|
| 20 |
+
S 38.6799 45.5213 48.5488
|
| 21 |
+
S 38.6419 45.5511 48.5419
|
| 22 |
+
S 38.6326 45.5808 48.5360
|
| 23 |
+
S 38.6444 45.5529 48.5257
|
| 24 |
+
S 38.6824 45.5358 48.4648
|
| 25 |
+
S 38.7468 45.5723 48.3693
|
| 26 |
+
S 38.6478 45.6172 48.3531
|
| 27 |
+
S 38.5465 45.5836 48.3622
|
| 28 |
+
S 38.5049 45.5759 48.4295
|
| 29 |
+
S 38.5001 45.4714 48.4861
|
| 30 |
+
S 38.4077 45.3559 48.5484
|
| 31 |
+
S 38.3936 45.3561 48.5982
|
| 32 |
+
S 38.4205 45.4530 48.6149
|
| 33 |
+
S 38.5404 45.5440 48.6076
|
| 34 |
+
S 38.5249 45.5518 48.6464
|
| 35 |
+
S 38.5291 45.4702 48.6294
|
| 36 |
+
S 38.5248 45.4843 48.4690
|
| 37 |
+
S 38.4863 45.4935 48.3409
|
| 38 |
+
S 38.4733 45.5724 48.3054
|
| 39 |
+
S 38.5518 45.5930 48.2447
|
| 40 |
+
S 38.6541 45.5341 48.1261
|
| 41 |
+
S 38.6542 45.4328 48.0406
|
| 42 |
+
S 38.6241 45.4547 47.7576
|
| 43 |
+
S 38.5635 45.5745 47.4258
|
| 44 |
+
S 38.5230 45.6814 47.1293
|
| 45 |
+
S 38.4367 45.7614 46.9390
|
| 46 |
+
S 38.4596 45.7197 46.8198
|
| 47 |
+
S 38.5068 45.6786 46.9056
|
| 48 |
+
S 38.4578 45.5846 47.0033
|
| 49 |
+
S 38.4512 45.5033 47.0975
|
| 50 |
+
S 38.4721 45.5273 47.1224
|
| 51 |
+
S 38.5365 45.5297 47.0416
|
| 52 |
+
S 38.5957 45.5505 47.0825
|
| 53 |
+
S 38.6558 45.5744 47.0826
|
| 54 |
+
S 38.6418 45.5598 47.0109
|
| 55 |
+
S 38.5544 45.6018 46.9168
|
| 56 |
+
S 38.4129 45.6967 46.9238
|
| 57 |
+
S 38.3603 45.7500 46.9477
|
| 58 |
+
S 38.4518 45.7713 46.8487
|
| 59 |
+
S 38.5878 45.8006 46.7409
|
| 60 |
+
S 38.6308 45.7780 46.6604
|
| 61 |
+
S 38.6632 45.7228 46.5710
|
| 62 |
+
S 38.6984 45.7013 46.4159
|
| 63 |
+
S 38.7589 45.7362 46.2128
|
| 64 |
+
S 38.6954 45.6429 46.0853
|
| 65 |
+
S 38.5442 45.5042 45.9725
|
| 66 |
+
S 38.3444 45.4785 45.9191
|
| 67 |
+
S 38.1472 45.4957 45.9651
|
| 68 |
+
S 37.9941 45.6075 45.9865
|
| 69 |
+
S 37.8236 45.6864 46.0922
|
| 70 |
+
S 37.5049 45.6746 46.2805
|
| 71 |
+
S 37.1666 45.6186 46.3992
|
| 72 |
+
S 36.9354 45.4916 46.3949
|
| 73 |
+
S 36.7661 45.3823 46.3887
|
| 74 |
+
S 36.6489 45.1989 46.3856
|
| 75 |
+
S 36.5735 45.1176 46.4646
|
| 76 |
+
S 36.6075 45.1383 46.5591
|
| 77 |
+
S 36.6580 45.2626 46.7700
|
| 78 |
+
S 36.5619 45.3674 46.9874
|
| 79 |
+
S 36.5134 45.4368 47.0143
|
| 80 |
+
S 36.4731 45.5675 46.9138
|
| 81 |
+
S 36.3964 45.5531 46.8244
|
| 82 |
+
S 36.3560 45.4052 46.7620
|
| 83 |
+
S 36.3110 45.2493 46.6492
|
| 84 |
+
S 36.1746 45.1695 46.5606
|
| 85 |
+
S 36.0626 45.1811 46.4509
|
| 86 |
+
S 36.0342 45.1893 46.3216
|
| 87 |
+
S 35.9824 45.2396 46.3370
|
| 88 |
+
S 35.8845 45.2491 46.3209
|
| 89 |
+
S 35.7897 45.2971 46.3217
|
| 90 |
+
S 35.7064 45.3548 46.3824
|
| 91 |
+
S 35.6787 45.3963 46.4260
|
| 92 |
+
S 35.6163 45.4270 46.3518
|
| 93 |
+
S 35.5823 45.4519 46.2715
|
| 94 |
+
S 35.6077 45.3204 46.1494
|
| 95 |
+
S 35.5036 45.4143 46.1017
|
| 96 |
+
S 35.2430 45.5440 46.1984
|
| 97 |
+
S 35.1057 45.6815 46.2329
|
| 98 |
+
S 35.0107 45.5963 46.3255
|
| 99 |
+
S 34.9305 45.4935 46.4086
|
| 100 |
+
S 34.8797 45.5415 46.3373
|
| 101 |
+
S 34.8099 45.6227 46.3293
|
| 102 |
+
S 34.6815 45.6204 46.4527
|
| 103 |
+
S 34.5697 45.4114 46.5159
|
| 104 |
+
S 34.4171 45.2763 46.5826
|
| 105 |
+
S 34.1106 45.3007 46.6653
|
| 106 |
+
S 33.8259 45.3614 46.5684
|
| 107 |
+
S 33.5519 45.4321 46.4299
|
| 108 |
+
S 33.3291 45.5248 46.3309
|
| 109 |
+
S 33.2380 45.5764 46.3004
|
| 110 |
+
S 33.2554 45.5925 46.2575
|
| 111 |
+
S 33.2970 45.6429 46.1944
|
| 112 |
+
S 33.3237 45.7774 45.9644
|
| 113 |
+
S 33.3489 45.9450 45.7110
|
| 114 |
+
S 33.4985 46.0615 45.4667
|
| 115 |
+
S 33.5998 46.0704 45.2123
|
| 116 |
+
S 33.5828 45.9638 45.1078
|
| 117 |
+
S 33.5235 45.8327 45.0846
|
| 118 |
+
S 33.4823 45.7738 44.9881
|
| 119 |
+
S 33.4821 45.8666 44.8737
|
| 120 |
+
S 33.6142 45.9113 44.7888
|
| 121 |
+
S 33.7638 45.9432 44.6391
|
| 122 |
+
S 33.8061 45.9006 44.4556
|
| 123 |
+
S 33.8034 45.9331 44.3617
|
| 124 |
+
S 33.7605 45.9041 44.2178
|
| 125 |
+
S 33.7256 45.9081 44.0595
|
| 126 |
+
S 33.6812 45.8936 43.9284
|
| 127 |
+
S 33.5965 45.9044 43.8587
|
| 128 |
+
S 33.4834 45.8522 43.8232
|
| 129 |
+
S 33.4132 45.8150 43.7519
|
| 130 |
+
S 33.4650 45.7463 43.6319
|
| 131 |
+
S 33.4825 45.7200 43.5404
|
| 132 |
+
S 33.5111 45.6125 43.3661
|
| 133 |
+
S 33.5964 45.5632 43.1661
|
| 134 |
+
S 33.6013 45.6141 42.9308
|
| 135 |
+
S 33.6463 45.6696 42.7491
|
| 136 |
+
S 33.6355 45.8259 42.5532
|
| 137 |
+
S 33.6436 45.9970 42.3482
|
| 138 |
+
S 33.7148 46.0032 42.1345
|
4cbt_ligand_native_401/MCpath45.xyz
ADDED
|
@@ -0,0 +1,58 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
56
|
| 2 |
+
56
|
| 3 |
+
S 38.6525 45.6611 48.3158
|
| 4 |
+
S 38.5726 45.7601 48.2355
|
| 5 |
+
S 38.5183 45.7513 48.1276
|
| 6 |
+
S 38.4813 45.7456 48.1199
|
| 7 |
+
S 38.4836 45.6693 48.2165
|
| 8 |
+
S 38.4288 45.6311 48.2972
|
| 9 |
+
S 38.4920 45.5749 48.3479
|
| 10 |
+
S 38.5944 45.4850 48.3413
|
| 11 |
+
S 38.6219 45.4571 48.2896
|
| 12 |
+
S 38.7164 45.4482 48.3363
|
| 13 |
+
S 38.7861 45.4877 48.4114
|
| 14 |
+
S 38.7808 45.4609 48.4607
|
| 15 |
+
S 38.7558 45.3770 48.4715
|
| 16 |
+
S 38.7104 45.3261 48.4356
|
| 17 |
+
S 38.7310 45.3697 48.4233
|
| 18 |
+
S 38.7810 45.4714 48.4714
|
| 19 |
+
S 38.7658 45.5208 48.5796
|
| 20 |
+
S 38.7046 45.5190 48.6076
|
| 21 |
+
S 38.6974 45.5710 48.4598
|
| 22 |
+
S 38.6238 45.5533 48.4123
|
| 23 |
+
S 38.5980 45.4277 48.3290
|
| 24 |
+
S 38.4477 45.2837 48.2627
|
| 25 |
+
S 38.2855 45.2352 48.2797
|
| 26 |
+
S 38.1816 45.2604 48.3876
|
| 27 |
+
S 38.1777 45.2529 48.4707
|
| 28 |
+
S 38.3205 45.3415 48.4471
|
| 29 |
+
S 38.4480 45.3353 48.4396
|
| 30 |
+
S 38.5660 45.3284 48.5329
|
| 31 |
+
S 38.7166 45.2751 48.6564
|
| 32 |
+
S 38.6785 45.3193 48.6672
|
| 33 |
+
S 38.6860 45.4381 48.5818
|
| 34 |
+
S 38.6902 45.5750 48.4247
|
| 35 |
+
S 38.7970 45.4438 48.2891
|
| 36 |
+
S 38.7251 45.3103 48.2803
|
| 37 |
+
S 38.6297 45.2265 48.3361
|
| 38 |
+
S 38.4016 45.2281 48.4496
|
| 39 |
+
S 38.1951 45.2581 48.5246
|
| 40 |
+
S 38.0595 45.3618 48.5350
|
| 41 |
+
S 37.8377 45.3870 48.4927
|
| 42 |
+
S 37.5190 45.2852 48.4066
|
| 43 |
+
S 37.2107 45.1003 48.2399
|
| 44 |
+
S 37.1253 44.8471 48.1608
|
| 45 |
+
S 37.0835 44.6739 48.0319
|
| 46 |
+
S 37.1841 44.6334 47.8797
|
| 47 |
+
S 37.2111 44.5423 47.7578
|
| 48 |
+
S 37.1306 44.4527 47.6101
|
| 49 |
+
S 37.0315 44.4503 47.5099
|
| 50 |
+
S 36.9525 44.4751 47.4098
|
| 51 |
+
S 36.8709 44.5028 47.3350
|
| 52 |
+
S 36.7077 44.4647 47.2771
|
| 53 |
+
S 36.4486 44.3476 47.2528
|
| 54 |
+
S 36.1065 44.3384 47.2411
|
| 55 |
+
S 35.8522 44.3598 47.1454
|
| 56 |
+
S 35.6173 44.3094 47.1058
|
| 57 |
+
S 35.3357 44.2703 46.9772
|
| 58 |
+
S 35.1215 44.2907 46.7326
|
4cbt_ligand_native_401/MCpath46.xyz
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
62
|
| 2 |
+
62
|
| 3 |
+
S 38.5787 45.4057 48.2085
|
| 4 |
+
S 38.5228 45.4572 48.3311
|
| 5 |
+
S 38.5822 45.4834 48.4303
|
| 6 |
+
S 38.7442 45.5750 48.4615
|
| 7 |
+
S 38.7474 45.6085 48.5442
|
| 8 |
+
S 38.7677 45.5758 48.4998
|
| 9 |
+
S 38.6942 45.5676 48.4017
|
| 10 |
+
S 38.6528 45.6605 48.3359
|
| 11 |
+
S 38.5900 45.6671 48.3308
|
| 12 |
+
S 38.5828 45.6159 48.2339
|
| 13 |
+
S 38.5512 45.6161 48.1700
|
| 14 |
+
S 38.4809 45.5425 48.2679
|
| 15 |
+
S 38.4085 45.5210 48.4044
|
| 16 |
+
S 38.5627 45.3978 48.5252
|
| 17 |
+
S 38.6167 45.3465 48.5169
|
| 18 |
+
S 38.5712 45.3019 48.4959
|
| 19 |
+
S 38.4158 45.3681 48.4915
|
| 20 |
+
S 38.4054 45.4048 48.4681
|
| 21 |
+
S 38.5427 45.4822 48.4264
|
| 22 |
+
S 38.6237 45.6005 48.4691
|
| 23 |
+
S 38.6845 45.5970 48.4733
|
| 24 |
+
S 38.7129 45.5625 48.4454
|
| 25 |
+
S 38.5996 45.6166 48.3438
|
| 26 |
+
S 38.5222 45.6899 48.2618
|
| 27 |
+
S 38.5671 45.7630 48.1329
|
| 28 |
+
S 38.7132 45.7090 48.0321
|
| 29 |
+
S 38.7441 45.5543 47.9117
|
| 30 |
+
S 38.6768 45.4742 47.8395
|
| 31 |
+
S 38.4856 45.5076 47.7166
|
| 32 |
+
S 38.2342 45.4995 47.5607
|
| 33 |
+
S 37.9886 45.4994 47.2970
|
| 34 |
+
S 37.6551 45.4724 47.0259
|
| 35 |
+
S 37.3960 45.5419 46.8813
|
| 36 |
+
S 37.1434 45.5607 46.9108
|
| 37 |
+
S 37.1445 45.4728 47.0623
|
| 38 |
+
S 37.1785 45.4146 47.3677
|
| 39 |
+
S 37.1352 45.3972 47.5560
|
| 40 |
+
S 37.0358 45.3854 47.6228
|
| 41 |
+
S 36.8486 45.4638 47.7073
|
| 42 |
+
S 36.7249 45.5060 47.7267
|
| 43 |
+
S 36.6279 45.5938 47.6690
|
| 44 |
+
S 36.5821 45.6071 47.6177
|
| 45 |
+
S 36.6077 45.5516 47.5812
|
| 46 |
+
S 36.5241 45.5731 47.5847
|
| 47 |
+
S 36.3932 45.5623 47.5449
|
| 48 |
+
S 36.2661 45.5770 47.5289
|
| 49 |
+
S 36.1197 45.6182 47.5076
|
| 50 |
+
S 36.0399 45.7273 47.5451
|
| 51 |
+
S 36.0205 45.8335 47.5308
|
| 52 |
+
S 35.9856 45.8939 47.6186
|
| 53 |
+
S 35.9727 45.8225 47.6655
|
| 54 |
+
S 36.0229 45.7435 47.6249
|
| 55 |
+
S 36.0471 45.6962 47.5422
|
| 56 |
+
S 36.0585 45.6484 47.4758
|
| 57 |
+
S 35.9944 45.5128 47.4689
|
| 58 |
+
S 35.9385 45.3778 47.3702
|
| 59 |
+
S 35.7282 45.2337 47.3022
|
| 60 |
+
S 35.3768 45.0693 47.3083
|
| 61 |
+
S 35.0671 44.8832 47.2387
|
| 62 |
+
S 34.8386 44.7291 47.1298
|
| 63 |
+
S 34.6709 44.5635 47.0860
|
| 64 |
+
S 34.5600 44.4447 46.9771
|
4cbt_ligand_native_401/MCpath47.xyz
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
129
|
| 2 |
+
129
|
| 3 |
+
S 38.5365 45.5752 48.0603
|
| 4 |
+
S 38.5306 45.5868 48.0750
|
| 5 |
+
S 38.6885 45.4269 48.0880
|
| 6 |
+
S 38.7947 45.3173 48.1031
|
| 7 |
+
S 38.8708 45.2991 48.1549
|
| 8 |
+
S 38.8115 45.4211 48.2779
|
| 9 |
+
S 38.7340 45.4561 48.4308
|
| 10 |
+
S 38.7056 45.4865 48.4712
|
| 11 |
+
S 38.7193 45.5638 48.4843
|
| 12 |
+
S 38.7111 45.6601 48.5195
|
| 13 |
+
S 38.7394 45.6597 48.5643
|
| 14 |
+
S 38.7680 45.5849 48.5842
|
| 15 |
+
S 38.6850 45.4576 48.5975
|
| 16 |
+
S 38.5797 45.3180 48.6033
|
| 17 |
+
S 38.5415 45.1923 48.5753
|
| 18 |
+
S 38.5683 45.0590 48.6469
|
| 19 |
+
S 38.5528 44.9113 48.6791
|
| 20 |
+
S 38.4883 44.7908 48.6903
|
| 21 |
+
S 38.4764 44.5955 48.6848
|
| 22 |
+
S 38.4465 44.3760 48.6135
|
| 23 |
+
S 38.3508 44.2474 48.6229
|
| 24 |
+
S 38.2382 44.2002 48.6007
|
| 25 |
+
S 38.2169 44.2006 48.4571
|
| 26 |
+
S 38.2155 44.1800 48.2893
|
| 27 |
+
S 38.2953 44.2864 48.1540
|
| 28 |
+
S 38.4301 44.3321 48.1631
|
| 29 |
+
S 38.4597 44.3453 48.2604
|
| 30 |
+
S 38.4793 44.5065 48.3328
|
| 31 |
+
S 38.5543 44.6442 48.4047
|
| 32 |
+
S 38.7137 44.7352 48.4822
|
| 33 |
+
S 38.7997 44.7588 48.5428
|
| 34 |
+
S 38.7844 44.7026 48.5651
|
| 35 |
+
S 38.5249 44.6635 48.6244
|
| 36 |
+
S 38.4074 44.5316 48.6577
|
| 37 |
+
S 38.3305 44.3384 48.5435
|
| 38 |
+
S 38.4035 44.2606 48.4550
|
| 39 |
+
S 38.5915 44.2438 48.4000
|
| 40 |
+
S 38.7316 44.2464 48.5112
|
| 41 |
+
S 38.7289 44.2516 48.7356
|
| 42 |
+
S 38.6816 44.2151 48.8527
|
| 43 |
+
S 38.7063 44.2715 48.7725
|
| 44 |
+
S 38.6184 44.3832 48.6281
|
| 45 |
+
S 38.4672 44.4521 48.6050
|
| 46 |
+
S 38.3910 44.4199 48.5115
|
| 47 |
+
S 38.4292 44.4097 48.4632
|
| 48 |
+
S 38.4760 44.3132 48.5302
|
| 49 |
+
S 38.4609 44.2094 48.6100
|
| 50 |
+
S 38.4483 44.1687 48.5630
|
| 51 |
+
S 38.4870 44.1220 48.5912
|
| 52 |
+
S 38.5300 43.9337 48.6948
|
| 53 |
+
S 38.5153 43.5408 48.8104
|
| 54 |
+
S 38.5075 43.2695 48.7211
|
| 55 |
+
S 38.5133 43.0407 48.6319
|
| 56 |
+
S 38.4704 42.8656 48.5471
|
| 57 |
+
S 38.4581 42.7181 48.4712
|
| 58 |
+
S 38.3312 42.6227 48.4144
|
| 59 |
+
S 38.4405 42.5002 48.2958
|
| 60 |
+
S 38.6742 42.3517 48.2153
|
| 61 |
+
S 38.6954 42.1655 48.1187
|
| 62 |
+
S 38.6519 42.0730 47.9895
|
| 63 |
+
S 38.6456 42.1417 47.9354
|
| 64 |
+
S 38.5794 42.2569 48.0111
|
| 65 |
+
S 38.4891 42.4314 47.8824
|
| 66 |
+
S 38.4268 42.5676 47.6190
|
| 67 |
+
S 38.3307 42.6808 47.4238
|
| 68 |
+
S 38.3388 42.8355 47.2866
|
| 69 |
+
S 38.3890 43.0266 47.1247
|
| 70 |
+
S 38.4029 43.2125 46.8794
|
| 71 |
+
S 38.3697 43.3974 46.6007
|
| 72 |
+
S 38.3009 43.5865 46.4344
|
| 73 |
+
S 38.2282 43.7289 46.3507
|
| 74 |
+
S 38.1296 43.7744 46.2634
|
| 75 |
+
S 37.9095 43.7822 46.1905
|
| 76 |
+
S 37.5295 43.8939 46.2120
|
| 77 |
+
S 37.1421 43.9081 46.2543
|
| 78 |
+
S 36.8204 43.8661 46.2461
|
| 79 |
+
S 36.6571 43.8053 46.1757
|
| 80 |
+
S 36.6145 43.7544 46.0829
|
| 81 |
+
S 36.6475 43.6826 46.0565
|
| 82 |
+
S 36.7126 43.6623 46.0185
|
| 83 |
+
S 36.8297 43.7144 45.8986
|
| 84 |
+
S 36.8134 43.7572 45.8105
|
| 85 |
+
S 36.7397 43.7866 45.7413
|
| 86 |
+
S 36.6618 43.7150 45.6024
|
| 87 |
+
S 36.5359 43.6326 45.3825
|
| 88 |
+
S 36.5040 43.5147 45.1705
|
| 89 |
+
S 36.5185 43.3819 45.0279
|
| 90 |
+
S 36.5631 43.2876 44.9100
|
| 91 |
+
S 36.6915 43.2006 44.8786
|
| 92 |
+
S 36.6919 43.2651 44.8748
|
| 93 |
+
S 36.5876 43.4328 44.9166
|
| 94 |
+
S 36.4860 43.5938 44.9210
|
| 95 |
+
S 36.3647 43.7496 44.7973
|
| 96 |
+
S 36.2580 43.8238 44.5860
|
| 97 |
+
S 36.2452 43.8768 44.4733
|
| 98 |
+
S 36.2635 43.9684 44.4836
|
| 99 |
+
S 36.3296 43.9706 44.5218
|
| 100 |
+
S 36.3811 43.9766 44.5076
|
| 101 |
+
S 36.3921 43.9726 44.4872
|
| 102 |
+
S 36.5117 43.8342 44.5505
|
| 103 |
+
S 36.6101 43.6014 44.5373
|
| 104 |
+
S 36.6350 43.4058 44.4863
|
| 105 |
+
S 36.6781 43.4179 44.3549
|
| 106 |
+
S 36.6950 43.4006 44.3288
|
| 107 |
+
S 36.6212 43.3861 44.4469
|
| 108 |
+
S 36.5767 43.4361 44.5281
|
| 109 |
+
S 36.6459 43.4745 44.4582
|
| 110 |
+
S 36.6579 43.5840 44.3119
|
| 111 |
+
S 36.6130 43.6241 44.2193
|
| 112 |
+
S 36.5294 43.6078 44.2809
|
| 113 |
+
S 36.4607 43.5324 44.3493
|
| 114 |
+
S 36.5080 43.5028 44.2354
|
| 115 |
+
S 36.6449 43.4800 44.0235
|
| 116 |
+
S 36.6676 43.3756 43.8678
|
| 117 |
+
S 36.6165 43.3564 43.7140
|
| 118 |
+
S 36.5131 43.4470 43.5674
|
| 119 |
+
S 36.4815 43.5327 43.5085
|
| 120 |
+
S 36.3625 43.5608 43.4844
|
| 121 |
+
S 36.3218 43.5857 43.3282
|
| 122 |
+
S 36.3331 43.7277 43.1525
|
| 123 |
+
S 36.2920 43.7909 43.0591
|
| 124 |
+
S 36.1956 43.7814 42.9991
|
| 125 |
+
S 36.0163 43.8983 42.9056
|
| 126 |
+
S 35.8056 43.9315 42.8263
|
| 127 |
+
S 35.5586 43.9036 42.8101
|
| 128 |
+
S 35.4796 43.8606 42.7605
|
| 129 |
+
S 35.4161 43.7281 42.7410
|
| 130 |
+
S 35.2341 43.6912 42.8111
|
| 131 |
+
S 35.0152 43.6712 42.9674
|
4cbt_ligand_native_401/MCpath48.xyz
ADDED
|
@@ -0,0 +1,182 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
180
|
| 2 |
+
180
|
| 3 |
+
S 38.5933 45.8783 48.6118
|
| 4 |
+
S 38.5914 45.9742 48.5882
|
| 5 |
+
S 38.6353 46.0366 48.5882
|
| 6 |
+
S 38.5908 45.9916 48.6548
|
| 7 |
+
S 38.5938 45.9583 48.7318
|
| 8 |
+
S 38.5851 45.9142 48.7638
|
| 9 |
+
S 38.6327 45.8186 48.7227
|
| 10 |
+
S 38.7034 45.7167 48.6383
|
| 11 |
+
S 38.8396 45.5951 48.5867
|
| 12 |
+
S 38.8619 45.4676 48.5892
|
| 13 |
+
S 38.7365 45.4482 48.4985
|
| 14 |
+
S 38.5753 45.4221 48.4114
|
| 15 |
+
S 38.4481 45.4128 48.3349
|
| 16 |
+
S 38.4504 45.3256 48.3075
|
| 17 |
+
S 38.4215 45.2469 48.3869
|
| 18 |
+
S 38.4445 45.2131 48.5105
|
| 19 |
+
S 38.4853 45.2318 48.5415
|
| 20 |
+
S 38.4482 45.3383 48.5727
|
| 21 |
+
S 38.4344 45.4535 48.7047
|
| 22 |
+
S 38.4955 45.4536 48.7525
|
| 23 |
+
S 38.5804 45.3907 48.7886
|
| 24 |
+
S 38.6788 45.3417 48.6466
|
| 25 |
+
S 38.6994 45.3631 48.4559
|
| 26 |
+
S 38.6849 45.5268 48.2566
|
| 27 |
+
S 38.5690 45.6836 48.1512
|
| 28 |
+
S 38.4932 45.7393 48.0623
|
| 29 |
+
S 38.5213 45.6245 47.8713
|
| 30 |
+
S 38.5029 45.5340 47.6406
|
| 31 |
+
S 38.5280 45.4436 47.4396
|
| 32 |
+
S 38.4416 45.4299 47.4056
|
| 33 |
+
S 38.4488 45.4528 47.2692
|
| 34 |
+
S 38.5091 45.3801 47.1076
|
| 35 |
+
S 38.5971 45.2970 47.0815
|
| 36 |
+
S 38.5805 45.3084 47.0723
|
| 37 |
+
S 38.5754 45.3410 47.0538
|
| 38 |
+
S 38.5863 45.4025 47.0617
|
| 39 |
+
S 38.5333 45.4892 47.0685
|
| 40 |
+
S 38.5039 45.5784 46.9973
|
| 41 |
+
S 38.3724 45.6155 47.0330
|
| 42 |
+
S 38.2916 45.6411 47.0212
|
| 43 |
+
S 38.2803 45.7127 46.9694
|
| 44 |
+
S 38.2525 45.7488 46.8958
|
| 45 |
+
S 38.1931 45.6641 46.8561
|
| 46 |
+
S 38.1910 45.5619 46.8392
|
| 47 |
+
S 38.2504 45.5520 46.8043
|
| 48 |
+
S 38.3190 45.6255 46.6749
|
| 49 |
+
S 38.2831 45.5576 46.6379
|
| 50 |
+
S 38.1947 45.5341 46.5504
|
| 51 |
+
S 38.2118 45.5544 46.4563
|
| 52 |
+
S 38.1994 45.5657 46.3813
|
| 53 |
+
S 38.2773 45.6189 46.3054
|
| 54 |
+
S 38.4216 45.5998 46.3326
|
| 55 |
+
S 38.5488 45.5198 46.3246
|
| 56 |
+
S 38.5577 45.4551 46.2946
|
| 57 |
+
S 38.4995 45.4380 46.2559
|
| 58 |
+
S 38.3796 45.4953 46.2843
|
| 59 |
+
S 38.3543 45.5777 46.2589
|
| 60 |
+
S 38.4275 45.4475 46.0991
|
| 61 |
+
S 38.3834 45.3298 46.0221
|
| 62 |
+
S 38.2173 45.2260 45.9421
|
| 63 |
+
S 38.0849 45.1259 45.9406
|
| 64 |
+
S 38.0211 44.9904 46.0207
|
| 65 |
+
S 37.9501 44.8101 46.1240
|
| 66 |
+
S 37.8003 44.5685 46.1829
|
| 67 |
+
S 37.6150 44.2860 46.2521
|
| 68 |
+
S 37.3209 43.9639 46.3462
|
| 69 |
+
S 37.1709 43.7829 46.4108
|
| 70 |
+
S 37.1496 43.7310 46.4268
|
| 71 |
+
S 37.2630 43.8454 46.4889
|
| 72 |
+
S 37.3267 44.0604 46.6708
|
| 73 |
+
S 37.3437 44.1661 46.8043
|
| 74 |
+
S 37.2231 44.0775 46.8036
|
| 75 |
+
S 37.1650 43.9255 46.7516
|
| 76 |
+
S 37.1768 43.8826 46.6368
|
| 77 |
+
S 37.1164 43.9720 46.5713
|
| 78 |
+
S 36.9902 44.1267 46.6131
|
| 79 |
+
S 36.8414 44.2406 46.6200
|
| 80 |
+
S 36.7563 44.2911 46.5850
|
| 81 |
+
S 36.5834 44.3091 46.6087
|
| 82 |
+
S 36.4318 44.3601 46.6326
|
| 83 |
+
S 36.3417 44.4239 46.6156
|
| 84 |
+
S 36.2468 44.5459 46.5440
|
| 85 |
+
S 36.1252 44.5929 46.5050
|
| 86 |
+
S 36.0133 44.6390 46.4795
|
| 87 |
+
S 35.8795 44.6562 46.4933
|
| 88 |
+
S 35.8570 44.6213 46.4827
|
| 89 |
+
S 35.8120 44.6980 46.5187
|
| 90 |
+
S 35.7500 44.7926 46.5716
|
| 91 |
+
S 35.7361 44.8781 46.5797
|
| 92 |
+
S 35.7475 44.8906 46.5445
|
| 93 |
+
S 35.7288 45.0301 46.4989
|
| 94 |
+
S 35.6204 45.1021 46.4801
|
| 95 |
+
S 35.4450 45.1556 46.4687
|
| 96 |
+
S 35.3386 45.2371 46.4101
|
| 97 |
+
S 35.3633 45.3409 46.3583
|
| 98 |
+
S 35.4678 45.3938 46.3420
|
| 99 |
+
S 35.5019 45.3439 46.3503
|
| 100 |
+
S 35.3833 45.3430 46.3474
|
| 101 |
+
S 35.1941 45.3869 46.3950
|
| 102 |
+
S 35.1201 45.4431 46.4256
|
| 103 |
+
S 35.1204 45.4823 46.4210
|
| 104 |
+
S 34.9749 45.4941 46.4400
|
| 105 |
+
S 34.6964 45.5755 46.4466
|
| 106 |
+
S 34.4028 45.5440 46.4602
|
| 107 |
+
S 34.0119 45.4933 46.4212
|
| 108 |
+
S 33.7198 45.4502 46.4298
|
| 109 |
+
S 33.5475 45.4223 46.3865
|
| 110 |
+
S 33.4641 45.4197 46.3746
|
| 111 |
+
S 33.4295 45.3916 46.3052
|
| 112 |
+
S 33.3260 45.3854 46.2547
|
| 113 |
+
S 33.1859 45.4350 46.2010
|
| 114 |
+
S 33.2368 45.6361 46.1781
|
| 115 |
+
S 33.3250 45.7312 46.2243
|
| 116 |
+
S 33.4285 45.6601 46.1800
|
| 117 |
+
S 33.5765 45.7218 46.0882
|
| 118 |
+
S 33.7520 45.7360 45.9191
|
| 119 |
+
S 33.9372 45.7187 45.6149
|
| 120 |
+
S 33.9446 45.8079 45.3321
|
| 121 |
+
S 33.9270 45.7680 45.0391
|
| 122 |
+
S 33.9127 45.6556 44.7681
|
| 123 |
+
S 34.0033 45.5221 44.5809
|
| 124 |
+
S 34.2032 45.4861 44.2855
|
| 125 |
+
S 34.3674 45.5064 44.0026
|
| 126 |
+
S 34.4965 45.5367 43.8099
|
| 127 |
+
S 34.6743 45.5473 43.6295
|
| 128 |
+
S 34.8518 45.6073 43.5719
|
| 129 |
+
S 34.9733 45.5568 43.6382
|
| 130 |
+
S 34.9624 45.5457 43.8973
|
| 131 |
+
S 34.9321 45.4837 44.1499
|
| 132 |
+
S 35.0786 45.4327 44.2876
|
| 133 |
+
S 35.2539 45.5474 44.4718
|
| 134 |
+
S 35.4275 45.6762 44.6654
|
| 135 |
+
S 35.7245 45.7736 44.8100
|
| 136 |
+
S 36.0552 45.7269 44.7926
|
| 137 |
+
S 36.3313 45.6470 44.7987
|
| 138 |
+
S 36.4722 45.5889 44.7571
|
| 139 |
+
S 36.5194 45.5657 44.7007
|
| 140 |
+
S 36.4937 45.4920 44.6778
|
| 141 |
+
S 36.4907 45.4169 44.6086
|
| 142 |
+
S 36.5259 45.4249 44.5141
|
| 143 |
+
S 36.6140 45.4787 44.3661
|
| 144 |
+
S 36.7288 45.4903 44.2774
|
| 145 |
+
S 36.8012 45.5220 44.2361
|
| 146 |
+
S 36.9520 45.5018 44.2418
|
| 147 |
+
S 37.1238 45.4892 44.1610
|
| 148 |
+
S 37.1648 45.6199 44.1837
|
| 149 |
+
S 37.3098 45.6484 44.2801
|
| 150 |
+
S 37.4997 45.7116 44.3786
|
| 151 |
+
S 37.6489 45.7670 44.3919
|
| 152 |
+
S 37.7515 45.8715 44.3879
|
| 153 |
+
S 37.7857 45.8449 44.4454
|
| 154 |
+
S 37.9213 45.7257 44.4886
|
| 155 |
+
S 37.9669 45.7304 44.4747
|
| 156 |
+
S 37.8837 45.7478 44.5023
|
| 157 |
+
S 37.8235 45.8574 44.4401
|
| 158 |
+
S 37.7617 45.9845 44.3186
|
| 159 |
+
S 37.6464 46.0190 44.2993
|
| 160 |
+
S 37.5800 45.9380 44.3415
|
| 161 |
+
S 37.5608 45.7730 44.3886
|
| 162 |
+
S 37.5459 45.5562 44.4513
|
| 163 |
+
S 37.5440 45.2721 44.4175
|
| 164 |
+
S 37.5389 45.1054 44.3636
|
| 165 |
+
S 37.5281 44.9561 44.3196
|
| 166 |
+
S 37.4011 44.6125 44.2387
|
| 167 |
+
S 37.2829 44.2267 44.2867
|
| 168 |
+
S 37.3536 43.8880 44.3273
|
| 169 |
+
S 37.4680 43.8010 44.4354
|
| 170 |
+
S 37.6219 43.6870 44.5220
|
| 171 |
+
S 37.7103 43.6934 44.6612
|
| 172 |
+
S 37.6972 43.6621 44.7991
|
| 173 |
+
S 37.6233 43.7184 44.8521
|
| 174 |
+
S 37.6586 43.7731 44.9244
|
| 175 |
+
S 37.6860 43.8963 45.0199
|
| 176 |
+
S 37.5902 43.9902 45.0969
|
| 177 |
+
S 37.4860 43.9006 45.1375
|
| 178 |
+
S 37.2823 43.7928 45.2302
|
| 179 |
+
S 37.0526 43.6970 45.2680
|
| 180 |
+
S 36.6704 43.4632 45.2854
|
| 181 |
+
S 36.2326 43.2030 45.4949
|
| 182 |
+
S 35.9235 42.9598 45.7743
|
4cbt_ligand_native_401/MCpath49.xyz
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
+
S 38.8210 45.6252 48.3057
|
| 4 |
+
S 38.7967 45.5386 48.3059
|
| 5 |
+
S 38.7695 45.4397 48.2597
|
| 6 |
+
S 38.7712 45.3809 48.3277
|
| 7 |
+
S 38.7187 45.4289 48.3618
|
| 8 |
+
S 38.6700 45.5036 48.3862
|
| 9 |
+
S 38.6914 45.5481 48.3660
|
| 10 |
+
S 38.6582 45.5602 48.3914
|
| 11 |
+
S 38.5727 45.6326 48.4839
|
| 12 |
+
S 38.5342 45.6037 48.5382
|
| 13 |
+
S 38.5389 45.5153 48.6161
|
| 14 |
+
S 38.5788 45.5101 48.5946
|
| 15 |
+
S 38.6064 45.6162 48.5286
|
| 16 |
+
S 38.6175 45.7679 48.4650
|
| 17 |
+
S 38.6125 45.7355 48.4139
|
| 18 |
+
S 38.5217 45.5768 48.3927
|
| 19 |
+
S 38.4264 45.4214 48.4862
|
| 20 |
+
S 38.4350 45.3628 48.5231
|
| 21 |
+
S 38.4318 45.4384 48.4727
|
| 22 |
+
S 38.4151 45.5032 48.4848
|
| 23 |
+
S 38.4273 45.5088 48.5230
|
| 24 |
+
S 38.4905 45.4467 48.6176
|
| 25 |
+
S 38.4732 45.4422 48.6495
|
| 26 |
+
S 38.4704 45.4462 48.6703
|
| 27 |
+
S 38.4725 45.4180 48.5233
|
| 28 |
+
S 38.4759 45.4271 48.4332
|
| 29 |
+
S 38.3783 45.4544 48.4067
|
| 30 |
+
S 38.2248 45.4763 48.4096
|
| 31 |
+
S 38.1128 45.5903 48.3343
|
| 32 |
+
S 37.8195 45.7021 48.2313
|
| 33 |
+
S 37.4949 45.6630 48.1519
|
| 34 |
+
S 37.2860 45.5603 47.8684
|
| 35 |
+
S 37.0476 45.5394 47.5856
|
| 36 |
+
S 36.8748 45.5648 47.3523
|
| 37 |
+
S 36.7474 45.5602 47.2731
|
| 38 |
+
S 36.6526 45.5795 47.1547
|
| 39 |
+
S 36.5874 45.5029 47.0617
|
| 40 |
+
S 36.6326 45.4792 47.0526
|
| 41 |
+
S 36.8068 45.5609 47.0471
|
| 42 |
+
S 36.8975 45.5179 47.1360
|
| 43 |
+
S 36.8687 45.5212 47.2385
|
| 44 |
+
S 36.8235 45.5345 47.3791
|
| 45 |
+
S 36.8572 45.4930 47.4417
|
| 46 |
+
S 36.9109 45.4330 47.3746
|
| 47 |
+
S 36.9262 45.3362 47.3927
|
| 48 |
+
S 36.8645 45.3310 47.4351
|
| 49 |
+
S 36.6575 45.3069 47.4757
|
| 50 |
+
S 36.4438 45.2424 47.5849
|
| 51 |
+
S 36.2941 45.2657 47.6546
|
| 52 |
+
S 36.1562 45.2942 47.6213
|
| 53 |
+
S 36.0385 45.2799 47.5989
|
| 54 |
+
S 35.8608 45.3027 47.5912
|
| 55 |
+
S 35.6562 45.2940 47.4243
|
| 56 |
+
S 35.3481 45.3275 47.2538
|
| 57 |
+
S 35.0291 45.2554 47.1176
|
| 58 |
+
S 34.7962 45.1685 47.0155
|
| 59 |
+
S 34.6553 45.0356 46.8942
|
4cbt_ligand_native_401/MCpath5.xyz
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
96
|
| 2 |
+
96
|
| 3 |
+
S 38.7998 45.7695 48.5501
|
| 4 |
+
S 38.6794 45.6913 48.5274
|
| 5 |
+
S 38.5489 45.6443 48.4329
|
| 6 |
+
S 38.4735 45.6373 48.4066
|
| 7 |
+
S 38.4474 45.6650 48.4438
|
| 8 |
+
S 38.5030 45.6512 48.5374
|
| 9 |
+
S 38.5945 45.6012 48.5532
|
| 10 |
+
S 38.7041 45.7077 48.4917
|
| 11 |
+
S 38.7823 45.7998 48.4556
|
| 12 |
+
S 38.7630 45.8366 48.4772
|
| 13 |
+
S 38.6629 45.7884 48.5207
|
| 14 |
+
S 38.5905 45.6624 48.5215
|
| 15 |
+
S 38.4992 45.5382 48.5952
|
| 16 |
+
S 38.4363 45.5048 48.5958
|
| 17 |
+
S 38.3508 45.5393 48.5578
|
| 18 |
+
S 38.4157 45.5424 48.4921
|
| 19 |
+
S 38.4618 45.5058 48.4987
|
| 20 |
+
S 38.4854 45.5209 48.5719
|
| 21 |
+
S 38.3872 45.5199 48.6080
|
| 22 |
+
S 38.3717 45.4701 48.4873
|
| 23 |
+
S 38.4923 45.3867 48.3256
|
| 24 |
+
S 38.5714 45.3943 48.3188
|
| 25 |
+
S 38.6534 45.5081 48.2438
|
| 26 |
+
S 38.6557 45.6242 48.2281
|
| 27 |
+
S 38.5690 45.7163 48.2356
|
| 28 |
+
S 38.5661 45.6905 48.2528
|
| 29 |
+
S 38.5330 45.6971 48.3042
|
| 30 |
+
S 38.6162 45.6467 48.3458
|
| 31 |
+
S 38.6308 45.7216 48.3856
|
| 32 |
+
S 38.6041 45.8079 48.3904
|
| 33 |
+
S 38.6976 45.7653 48.4117
|
| 34 |
+
S 38.7855 45.6361 48.5729
|
| 35 |
+
S 38.6887 45.5163 48.6655
|
| 36 |
+
S 38.5066 45.4823 48.7323
|
| 37 |
+
S 38.3737 45.5167 48.6496
|
| 38 |
+
S 38.3553 45.5309 48.6187
|
| 39 |
+
S 38.3183 45.5423 48.6265
|
| 40 |
+
S 38.3380 45.6385 48.6688
|
| 41 |
+
S 38.4218 45.7038 48.7856
|
| 42 |
+
S 38.4547 45.7013 48.8424
|
| 43 |
+
S 38.4658 45.6813 48.8330
|
| 44 |
+
S 38.5150 45.6403 48.7094
|
| 45 |
+
S 38.5715 45.5848 48.5418
|
| 46 |
+
S 38.6446 45.5717 48.5484
|
| 47 |
+
S 38.5520 45.5319 48.6215
|
| 48 |
+
S 38.5027 45.4197 48.6835
|
| 49 |
+
S 38.4525 45.2764 48.6800
|
| 50 |
+
S 38.3460 45.1854 48.5432
|
| 51 |
+
S 38.3616 45.1581 48.4195
|
| 52 |
+
S 38.3418 45.3296 48.4094
|
| 53 |
+
S 38.3916 45.5182 48.4626
|
| 54 |
+
S 38.5514 45.5905 48.5930
|
| 55 |
+
S 38.6851 45.6116 48.6496
|
| 56 |
+
S 38.6390 45.5901 48.6472
|
| 57 |
+
S 38.5194 45.4385 48.6832
|
| 58 |
+
S 38.2979 45.3403 48.8636
|
| 59 |
+
S 38.2177 45.2512 48.9035
|
| 60 |
+
S 38.3157 45.0466 48.8568
|
| 61 |
+
S 38.3691 44.6215 48.8201
|
| 62 |
+
S 38.2379 44.0358 48.9288
|
| 63 |
+
S 37.9918 43.7797 49.0770
|
| 64 |
+
S 37.8781 43.7642 49.1043
|
| 65 |
+
S 37.8705 43.8038 49.1254
|
| 66 |
+
S 37.8235 43.9460 49.1743
|
| 67 |
+
S 37.6986 43.9963 49.1523
|
| 68 |
+
S 37.7080 44.1074 49.0501
|
| 69 |
+
S 37.5239 44.2258 48.9634
|
| 70 |
+
S 37.0241 44.0603 48.7984
|
| 71 |
+
S 36.6502 43.9836 48.4901
|
| 72 |
+
S 36.3677 44.0856 48.2393
|
| 73 |
+
S 36.1020 44.2126 47.9611
|
| 74 |
+
S 35.8715 44.2940 47.8581
|
| 75 |
+
S 35.6986 44.3732 47.8303
|
| 76 |
+
S 35.6918 44.4681 47.7114
|
| 77 |
+
S 35.7361 44.5173 47.6627
|
| 78 |
+
S 35.6895 44.5869 47.6835
|
| 79 |
+
S 35.7708 44.6380 47.6095
|
| 80 |
+
S 35.8815 44.6706 47.6023
|
| 81 |
+
S 36.0694 44.4929 47.5795
|
| 82 |
+
S 36.1802 44.3370 47.6587
|
| 83 |
+
S 36.1444 44.3146 47.6991
|
| 84 |
+
S 36.0238 44.4047 47.6551
|
| 85 |
+
S 35.9085 44.5167 47.5761
|
| 86 |
+
S 35.8077 44.5945 47.4510
|
| 87 |
+
S 35.7404 44.6050 47.2302
|
| 88 |
+
S 35.5988 44.5507 47.1779
|
| 89 |
+
S 35.3706 44.4467 47.1824
|
| 90 |
+
S 35.2296 44.4625 47.1869
|
| 91 |
+
S 35.1445 44.3900 47.1509
|
| 92 |
+
S 35.0937 44.3684 47.0965
|
| 93 |
+
S 34.9913 44.3945 47.1404
|
| 94 |
+
S 34.8826 44.3298 47.3585
|
| 95 |
+
S 34.7492 44.3406 47.4751
|
| 96 |
+
S 34.6306 44.4722 47.3666
|
| 97 |
+
S 34.5292 44.5629 47.1581
|
| 98 |
+
S 34.4877 44.4832 46.9552
|
4cbt_ligand_native_401/MCpath50.xyz
ADDED
|
@@ -0,0 +1,425 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
423
|
| 2 |
+
423
|
| 3 |
+
S 38.6529 45.6446 48.3785
|
| 4 |
+
S 38.6528 45.7747 48.2980
|
| 5 |
+
S 38.7228 45.7881 48.2592
|
| 6 |
+
S 38.7285 45.7524 48.2563
|
| 7 |
+
S 38.6731 45.7267 48.2073
|
| 8 |
+
S 38.5830 45.6859 48.0893
|
| 9 |
+
S 38.5723 45.5739 48.0071
|
| 10 |
+
S 38.5612 45.5136 48.0212
|
| 11 |
+
S 38.6322 45.4602 48.1105
|
| 12 |
+
S 38.6369 45.4246 48.2402
|
| 13 |
+
S 38.5798 45.3849 48.3713
|
| 14 |
+
S 38.6651 45.4270 48.3701
|
| 15 |
+
S 38.6499 45.4913 48.4282
|
| 16 |
+
S 38.6117 45.5009 48.4724
|
| 17 |
+
S 38.5133 45.5452 48.4931
|
| 18 |
+
S 38.4496 45.5225 48.5722
|
| 19 |
+
S 38.5059 45.5129 48.5835
|
| 20 |
+
S 38.6054 45.4640 48.5978
|
| 21 |
+
S 38.7303 45.3920 48.5725
|
| 22 |
+
S 38.6761 45.4541 48.4848
|
| 23 |
+
S 38.5449 45.4890 48.4711
|
| 24 |
+
S 38.4640 45.5303 48.5353
|
| 25 |
+
S 38.3701 45.5633 48.7050
|
| 26 |
+
S 38.3712 45.5621 48.7613
|
| 27 |
+
S 38.4017 45.6310 48.8339
|
| 28 |
+
S 38.4491 45.6659 48.8344
|
| 29 |
+
S 38.5289 45.7093 48.7747
|
| 30 |
+
S 38.5086 45.6476 48.6998
|
| 31 |
+
S 38.4648 45.5945 48.7767
|
| 32 |
+
S 38.5388 45.5526 48.9187
|
| 33 |
+
S 38.5932 45.5017 48.8736
|
| 34 |
+
S 38.6045 45.5034 48.7105
|
| 35 |
+
S 38.5731 45.5008 48.5772
|
| 36 |
+
S 38.4502 45.5096 48.3824
|
| 37 |
+
S 38.4217 45.4944 48.1451
|
| 38 |
+
S 38.4276 45.4651 48.1496
|
| 39 |
+
S 38.4543 45.4268 48.3222
|
| 40 |
+
S 38.4208 45.4007 48.4975
|
| 41 |
+
S 38.3714 45.4051 48.5359
|
| 42 |
+
S 38.3021 45.4245 48.5055
|
| 43 |
+
S 38.2764 45.4479 48.4909
|
| 44 |
+
S 38.2448 45.4620 48.4976
|
| 45 |
+
S 38.2626 45.4722 48.5717
|
| 46 |
+
S 38.3550 45.5066 48.6718
|
| 47 |
+
S 38.4027 45.5218 48.7150
|
| 48 |
+
S 38.4915 45.5165 48.6895
|
| 49 |
+
S 38.5288 45.5957 48.6894
|
| 50 |
+
S 38.6202 45.4611 48.6527
|
| 51 |
+
S 38.6628 45.3505 48.6354
|
| 52 |
+
S 38.6370 45.3968 48.6448
|
| 53 |
+
S 38.5004 45.4575 48.5550
|
| 54 |
+
S 38.5332 45.4909 48.3765
|
| 55 |
+
S 38.6099 45.5285 48.3071
|
| 56 |
+
S 38.6710 45.6050 48.3534
|
| 57 |
+
S 38.5620 45.7727 48.4054
|
| 58 |
+
S 38.4987 45.7783 48.4570
|
| 59 |
+
S 38.5431 45.6334 48.4863
|
| 60 |
+
S 38.5806 45.5238 48.5306
|
| 61 |
+
S 38.6192 45.4403 48.5548
|
| 62 |
+
S 38.6424 45.4080 48.5298
|
| 63 |
+
S 38.5464 45.4690 48.4182
|
| 64 |
+
S 38.4689 45.6063 48.2716
|
| 65 |
+
S 38.5074 45.6581 48.2011
|
| 66 |
+
S 38.5656 45.6054 48.1655
|
| 67 |
+
S 38.6240 45.5658 48.1921
|
| 68 |
+
S 38.7136 45.4559 48.2891
|
| 69 |
+
S 38.7630 45.4015 48.3406
|
| 70 |
+
S 38.7846 45.3710 48.4722
|
| 71 |
+
S 38.7834 45.2914 48.6048
|
| 72 |
+
S 38.6731 45.2251 48.7489
|
| 73 |
+
S 38.5759 45.2218 48.7256
|
| 74 |
+
S 38.5475 45.2119 48.6418
|
| 75 |
+
S 38.5980 45.2136 48.5029
|
| 76 |
+
S 38.5990 45.2655 48.2706
|
| 77 |
+
S 38.6149 45.3627 48.1324
|
| 78 |
+
S 38.6181 45.4421 48.1076
|
| 79 |
+
S 38.6171 45.4032 48.1207
|
| 80 |
+
S 38.6954 45.4128 48.0931
|
| 81 |
+
S 38.7431 45.5289 48.0747
|
| 82 |
+
S 38.5903 45.6165 48.1489
|
| 83 |
+
S 38.4056 45.6853 48.2635
|
| 84 |
+
S 38.2845 45.7075 48.3113
|
| 85 |
+
S 38.2979 45.7614 48.3191
|
| 86 |
+
S 38.3366 45.6934 48.3566
|
| 87 |
+
S 38.3931 45.7360 48.4572
|
| 88 |
+
S 38.4422 45.7892 48.5961
|
| 89 |
+
S 38.3821 45.7529 48.6390
|
| 90 |
+
S 38.4034 45.6146 48.7124
|
| 91 |
+
S 38.3563 45.5303 48.8036
|
| 92 |
+
S 38.4447 45.5015 48.8911
|
| 93 |
+
S 38.4580 45.5387 48.9447
|
| 94 |
+
S 38.4105 45.5935 48.9017
|
| 95 |
+
S 38.3610 45.6162 48.8514
|
| 96 |
+
S 38.4040 45.6430 48.7438
|
| 97 |
+
S 38.5062 45.6064 48.5925
|
| 98 |
+
S 38.4906 45.6110 48.4915
|
| 99 |
+
S 38.5284 45.6259 48.4370
|
| 100 |
+
S 38.5231 45.7427 48.4199
|
| 101 |
+
S 38.5330 45.8027 48.3691
|
| 102 |
+
S 38.5530 45.8169 48.3460
|
| 103 |
+
S 38.5838 45.7071 48.2674
|
| 104 |
+
S 38.5904 45.6298 48.2444
|
| 105 |
+
S 38.5500 45.5222 48.2794
|
| 106 |
+
S 38.5089 45.3964 48.3299
|
| 107 |
+
S 38.5434 45.3068 48.4325
|
| 108 |
+
S 38.5663 45.2799 48.4822
|
| 109 |
+
S 38.5643 45.3134 48.5317
|
| 110 |
+
S 38.4898 45.4860 48.5585
|
| 111 |
+
S 38.4007 45.5915 48.5963
|
| 112 |
+
S 38.3443 45.6309 48.5414
|
| 113 |
+
S 38.3549 45.4818 48.4499
|
| 114 |
+
S 38.3913 45.2858 48.4392
|
| 115 |
+
S 38.4726 45.2156 48.5044
|
| 116 |
+
S 38.5947 45.3008 48.5233
|
| 117 |
+
S 38.4960 45.3212 48.5989
|
| 118 |
+
S 38.3805 45.4291 48.7156
|
| 119 |
+
S 38.5193 45.6530 48.7355
|
| 120 |
+
S 38.7174 45.8314 48.5974
|
| 121 |
+
S 38.8329 45.8409 48.4337
|
| 122 |
+
S 38.7713 45.7471 48.2767
|
| 123 |
+
S 38.6401 45.6646 48.1739
|
| 124 |
+
S 38.4948 45.5643 48.2671
|
| 125 |
+
S 38.5127 45.4677 48.4693
|
| 126 |
+
S 38.5174 45.3709 48.6290
|
| 127 |
+
S 38.6182 45.2464 48.7487
|
| 128 |
+
S 38.7159 45.3382 48.8479
|
| 129 |
+
S 38.5687 45.5140 48.8936
|
| 130 |
+
S 38.4422 45.6320 48.8562
|
| 131 |
+
S 38.3635 45.6670 48.8484
|
| 132 |
+
S 38.3667 45.6765 48.7829
|
| 133 |
+
S 38.3946 45.6899 48.6921
|
| 134 |
+
S 38.4528 45.5979 48.6044
|
| 135 |
+
S 38.4173 45.4531 48.5501
|
| 136 |
+
S 38.3446 45.3564 48.5381
|
| 137 |
+
S 38.3270 45.4354 48.5975
|
| 138 |
+
S 38.3904 45.5784 48.6952
|
| 139 |
+
S 38.4699 45.6654 48.7020
|
| 140 |
+
S 38.4973 45.6122 48.7222
|
| 141 |
+
S 38.5108 45.4948 48.6840
|
| 142 |
+
S 38.5476 45.4388 48.6442
|
| 143 |
+
S 38.5075 45.3941 48.5762
|
| 144 |
+
S 38.4118 45.3872 48.4811
|
| 145 |
+
S 38.3107 45.4169 48.3905
|
| 146 |
+
S 38.2233 45.4617 48.3543
|
| 147 |
+
S 38.2427 45.3927 48.3875
|
| 148 |
+
S 38.4102 45.3937 48.3668
|
| 149 |
+
S 38.5199 45.5694 48.4252
|
| 150 |
+
S 38.6119 45.7464 48.4872
|
| 151 |
+
S 38.6771 45.8005 48.6429
|
| 152 |
+
S 38.6362 45.8334 48.7994
|
| 153 |
+
S 38.4984 45.7476 48.9137
|
| 154 |
+
S 38.3441 45.6512 48.9669
|
| 155 |
+
S 38.3855 45.6429 48.8679
|
| 156 |
+
S 38.3823 45.5649 48.7569
|
| 157 |
+
S 38.4482 45.5148 48.7490
|
| 158 |
+
S 38.4341 45.4088 48.8146
|
| 159 |
+
S 38.5137 45.3300 48.7951
|
| 160 |
+
S 38.4763 45.4295 48.7728
|
| 161 |
+
S 38.3252 45.5457 48.8146
|
| 162 |
+
S 38.3097 45.5934 48.7616
|
| 163 |
+
S 38.4772 45.6381 48.6833
|
| 164 |
+
S 38.5645 45.6623 48.6093
|
| 165 |
+
S 38.4961 45.6897 48.4907
|
| 166 |
+
S 38.4608 45.5966 48.3682
|
| 167 |
+
S 38.4672 45.4363 48.2313
|
| 168 |
+
S 38.5448 45.2652 48.1873
|
| 169 |
+
S 38.4301 45.2521 48.1718
|
| 170 |
+
S 38.3719 45.3987 48.1582
|
| 171 |
+
S 38.3892 45.4579 48.3296
|
| 172 |
+
S 38.5080 45.4417 48.5160
|
| 173 |
+
S 38.7211 45.3970 48.6899
|
| 174 |
+
S 38.8780 45.3693 48.7610
|
| 175 |
+
S 38.9433 45.3129 48.7198
|
| 176 |
+
S 39.0005 45.1771 48.6088
|
| 177 |
+
S 38.9320 45.0931 48.5722
|
| 178 |
+
S 38.8207 44.0015 48.5465
|
| 179 |
+
S 38.7907 42.9158 48.5665
|
| 180 |
+
S 38.7725 42.3875 48.5428
|
| 181 |
+
S 38.8296 42.0568 48.2856
|
| 182 |
+
S 38.8057 41.9435 48.0071
|
| 183 |
+
S 38.7096 41.9910 47.8354
|
| 184 |
+
S 38.6756 42.1019 47.8379
|
| 185 |
+
S 38.7400 42.2567 47.9235
|
| 186 |
+
S 38.7115 42.4935 47.8690
|
| 187 |
+
S 38.6100 42.8107 47.6153
|
| 188 |
+
S 38.4099 43.0161 47.4494
|
| 189 |
+
S 38.2091 43.2146 47.3920
|
| 190 |
+
S 38.0318 43.2153 47.2823
|
| 191 |
+
S 37.7910 43.1421 47.1492
|
| 192 |
+
S 37.5492 43.1519 47.0376
|
| 193 |
+
S 37.3944 43.2112 46.9209
|
| 194 |
+
S 37.3405 43.4232 46.8530
|
| 195 |
+
S 37.3010 43.6551 46.7356
|
| 196 |
+
S 37.2772 43.8555 46.7525
|
| 197 |
+
S 37.1961 43.9347 46.7507
|
| 198 |
+
S 37.0419 43.8969 46.8407
|
| 199 |
+
S 36.9523 43.9030 46.9919
|
| 200 |
+
S 36.8342 43.9671 47.2203
|
| 201 |
+
S 36.6877 43.9534 47.5134
|
| 202 |
+
S 36.5593 43.9379 47.7958
|
| 203 |
+
S 36.4701 43.8376 47.9891
|
| 204 |
+
S 36.3259 43.7432 48.0902
|
| 205 |
+
S 36.2187 43.8138 48.2172
|
| 206 |
+
S 36.3066 43.8361 48.2989
|
| 207 |
+
S 36.4490 43.8037 48.3464
|
| 208 |
+
S 36.6336 43.7720 48.2699
|
| 209 |
+
S 36.7294 43.6972 48.2760
|
| 210 |
+
S 36.7198 43.6069 48.3784
|
| 211 |
+
S 36.6646 43.5790 48.4066
|
| 212 |
+
S 36.7358 43.5149 48.4235
|
| 213 |
+
S 36.8238 43.4735 48.4412
|
| 214 |
+
S 36.8370 43.4470 48.3599
|
| 215 |
+
S 36.6999 43.4577 48.4002
|
| 216 |
+
S 36.5972 43.4938 48.4471
|
| 217 |
+
S 36.4703 43.5440 48.4131
|
| 218 |
+
S 36.3454 43.5489 48.3276
|
| 219 |
+
S 36.2613 43.5516 48.4021
|
| 220 |
+
S 36.2607 43.5849 48.4697
|
| 221 |
+
S 36.2161 43.6452 48.5255
|
| 222 |
+
S 36.2453 43.6499 48.4422
|
| 223 |
+
S 36.3805 43.5782 48.3800
|
| 224 |
+
S 36.4722 43.4499 48.4403
|
| 225 |
+
S 36.4258 43.3314 48.5335
|
| 226 |
+
S 36.3556 43.2730 48.5687
|
| 227 |
+
S 36.2732 43.2497 48.6308
|
| 228 |
+
S 36.3175 43.0677 48.6498
|
| 229 |
+
S 36.4163 42.9812 48.6430
|
| 230 |
+
S 36.5565 42.9529 48.5767
|
| 231 |
+
S 36.6811 42.9776 48.3963
|
| 232 |
+
S 36.7419 43.0436 48.4053
|
| 233 |
+
S 36.8205 42.9663 48.4967
|
| 234 |
+
S 36.8977 42.7615 48.5658
|
| 235 |
+
S 36.9660 42.6059 48.5272
|
| 236 |
+
S 36.9760 42.4461 48.4853
|
| 237 |
+
S 36.9845 42.2023 48.6189
|
| 238 |
+
S 37.0716 42.0142 48.5915
|
| 239 |
+
S 37.0719 41.9736 48.4488
|
| 240 |
+
S 37.0586 41.9262 48.1909
|
| 241 |
+
S 37.0254 41.8312 47.9170
|
| 242 |
+
S 36.9467 41.7261 47.6898
|
| 243 |
+
S 36.7845 41.7358 47.5174
|
| 244 |
+
S 36.6544 41.7227 47.3505
|
| 245 |
+
S 36.6102 41.7732 47.1820
|
| 246 |
+
S 36.5322 41.7848 47.1047
|
| 247 |
+
S 36.4633 41.7903 47.0277
|
| 248 |
+
S 36.5389 41.8787 46.8277
|
| 249 |
+
S 36.5717 42.0481 46.6938
|
| 250 |
+
S 36.5839 42.1383 46.6911
|
| 251 |
+
S 36.6148 42.0674 46.6542
|
| 252 |
+
S 36.6159 41.9111 46.6699
|
| 253 |
+
S 36.5227 41.8558 46.6503
|
| 254 |
+
S 36.3916 41.8420 46.6062
|
| 255 |
+
S 36.2811 41.8255 46.4596
|
| 256 |
+
S 36.2286 41.8394 46.3146
|
| 257 |
+
S 36.1285 41.7313 46.2154
|
| 258 |
+
S 36.0971 41.7005 46.2253
|
| 259 |
+
S 36.1927 41.7183 46.2695
|
| 260 |
+
S 36.3123 41.7474 46.3926
|
| 261 |
+
S 36.4398 41.7083 46.5093
|
| 262 |
+
S 36.5140 41.6068 46.5053
|
| 263 |
+
S 36.5398 41.6192 46.3307
|
| 264 |
+
S 36.5924 41.6075 46.1427
|
| 265 |
+
S 36.6048 41.5669 46.0359
|
| 266 |
+
S 36.6782 41.5449 45.9585
|
| 267 |
+
S 36.8577 41.6466 45.9352
|
| 268 |
+
S 36.9225 41.7256 45.8008
|
| 269 |
+
S 36.8441 41.8526 45.5614
|
| 270 |
+
S 36.8200 41.7888 45.4201
|
| 271 |
+
S 36.7774 41.6734 45.3373
|
| 272 |
+
S 36.8720 41.6678 45.2320
|
| 273 |
+
S 36.9764 41.7189 45.1347
|
| 274 |
+
S 36.9440 41.8618 45.0362
|
| 275 |
+
S 36.9191 42.0006 44.8831
|
| 276 |
+
S 36.8813 42.0984 44.8428
|
| 277 |
+
S 36.8997 42.1713 44.8378
|
| 278 |
+
S 36.9531 42.3115 44.8437
|
| 279 |
+
S 36.9686 42.5322 44.8910
|
| 280 |
+
S 36.9119 42.7675 44.9796
|
| 281 |
+
S 37.0043 42.9652 44.9847
|
| 282 |
+
S 37.0101 43.1902 45.0326
|
| 283 |
+
S 37.0701 43.3690 45.1120
|
| 284 |
+
S 37.2409 43.6203 45.1647
|
| 285 |
+
S 37.4465 43.8468 45.1868
|
| 286 |
+
S 37.6231 44.0186 45.2584
|
| 287 |
+
S 37.8670 44.1563 45.3546
|
| 288 |
+
S 38.0978 44.2620 45.4162
|
| 289 |
+
S 38.2345 44.3903 45.5008
|
| 290 |
+
S 38.3256 44.5065 45.5351
|
| 291 |
+
S 38.4103 44.5197 45.6580
|
| 292 |
+
S 38.5039 44.5194 45.7338
|
| 293 |
+
S 38.5112 44.4692 45.8795
|
| 294 |
+
S 38.5062 44.3098 46.0081
|
| 295 |
+
S 38.5994 44.1427 46.0290
|
| 296 |
+
S 38.7086 44.0444 45.9561
|
| 297 |
+
S 38.8481 43.8224 45.9864
|
| 298 |
+
S 38.8646 43.7631 46.0288
|
| 299 |
+
S 38.9536 43.7360 46.0724
|
| 300 |
+
S 39.0903 43.7711 46.1505
|
| 301 |
+
S 39.2133 43.7962 46.2546
|
| 302 |
+
S 39.2946 43.7680 46.3517
|
| 303 |
+
S 39.4454 43.7444 46.4468
|
| 304 |
+
S 39.5568 43.7088 46.6584
|
| 305 |
+
S 39.6390 43.6207 46.8605
|
| 306 |
+
S 39.8015 43.4511 47.0233
|
| 307 |
+
S 39.9331 43.2220 47.1233
|
| 308 |
+
S 39.8979 42.9741 47.1957
|
| 309 |
+
S 39.7989 42.9366 47.3138
|
| 310 |
+
S 39.8316 43.0126 47.2674
|
| 311 |
+
S 39.8142 43.0181 47.1509
|
| 312 |
+
S 39.7861 43.0053 47.0761
|
| 313 |
+
S 39.8161 42.9062 46.8902
|
| 314 |
+
S 39.8024 42.8230 46.6784
|
| 315 |
+
S 39.7155 42.8473 46.3515
|
| 316 |
+
S 39.6119 42.8718 46.0432
|
| 317 |
+
S 39.4337 42.8550 45.8904
|
| 318 |
+
S 39.2562 42.9240 45.9031
|
| 319 |
+
S 39.2456 42.9857 45.8542
|
| 320 |
+
S 39.2871 43.0060 45.6815
|
| 321 |
+
S 39.3800 42.9083 45.4666
|
| 322 |
+
S 39.4057 42.7838 45.3175
|
| 323 |
+
S 39.4523 42.6420 45.2182
|
| 324 |
+
S 39.4731 42.4796 45.1081
|
| 325 |
+
S 39.3743 42.3776 45.0193
|
| 326 |
+
S 39.2399 42.3696 44.9065
|
| 327 |
+
S 39.1269 42.5217 44.7356
|
| 328 |
+
S 39.0828 42.6030 44.6070
|
| 329 |
+
S 38.9906 42.6834 44.4967
|
| 330 |
+
S 38.9695 42.6461 44.4349
|
| 331 |
+
S 38.9113 42.5658 44.4082
|
| 332 |
+
S 38.8482 42.5051 44.3699
|
| 333 |
+
S 38.7071 42.4978 44.3692
|
| 334 |
+
S 38.6603 42.5363 44.4835
|
| 335 |
+
S 38.6466 42.6108 44.5549
|
| 336 |
+
S 38.6179 42.7222 44.5530
|
| 337 |
+
S 38.5919 42.7861 44.4265
|
| 338 |
+
S 38.5401 42.8488 44.2721
|
| 339 |
+
S 38.4239 42.8983 44.1416
|
| 340 |
+
S 38.3390 42.9515 43.9763
|
| 341 |
+
S 38.2684 43.0188 43.8088
|
| 342 |
+
S 38.1198 43.0177 43.6901
|
| 343 |
+
S 38.0178 43.0094 43.5847
|
| 344 |
+
S 37.9888 42.9630 43.3965
|
| 345 |
+
S 37.9040 42.8941 43.2237
|
| 346 |
+
S 37.7188 42.8676 43.1563
|
| 347 |
+
S 37.6843 42.8396 43.0688
|
| 348 |
+
S 37.6288 42.8334 43.1332
|
| 349 |
+
S 37.5476 42.8882 43.1263
|
| 350 |
+
S 37.4245 42.8912 43.0564
|
| 351 |
+
S 37.2889 42.8920 42.9899
|
| 352 |
+
S 37.1586 42.9633 42.9123
|
| 353 |
+
S 37.0712 43.0463 42.9071
|
| 354 |
+
S 37.0334 43.1098 42.9944
|
| 355 |
+
S 36.9284 43.2440 43.0061
|
| 356 |
+
S 36.8227 43.3098 42.9402
|
| 357 |
+
S 36.7316 43.4466 42.8665
|
| 358 |
+
S 36.5651 43.5489 42.9295
|
| 359 |
+
S 36.3588 43.6456 42.9993
|
| 360 |
+
S 36.2158 43.7135 43.0277
|
| 361 |
+
S 36.1608 43.7364 43.0488
|
| 362 |
+
S 36.0754 43.7597 43.0397
|
| 363 |
+
S 36.0586 43.7849 42.9267
|
| 364 |
+
S 36.1029 43.8347 42.8352
|
| 365 |
+
S 36.2008 43.9016 42.7103
|
| 366 |
+
S 36.2033 43.8995 42.5400
|
| 367 |
+
S 36.1909 43.8595 42.4246
|
| 368 |
+
S 36.2030 43.8213 42.3719
|
| 369 |
+
S 36.0360 43.7216 42.4414
|
| 370 |
+
S 35.8279 43.7180 42.4750
|
| 371 |
+
S 35.6493 43.7214 42.4284
|
| 372 |
+
S 35.4998 43.5903 42.3426
|
| 373 |
+
S 35.3790 43.3706 42.2618
|
| 374 |
+
S 35.3458 43.1652 42.0599
|
| 375 |
+
S 35.4673 42.8880 41.8618
|
| 376 |
+
S 35.5936 42.6375 41.7556
|
| 377 |
+
S 35.6386 42.4458 41.7354
|
| 378 |
+
S 35.6738 42.4106 41.7112
|
| 379 |
+
S 35.6906 42.4048 41.7062
|
| 380 |
+
S 35.7215 42.4152 41.6778
|
| 381 |
+
S 35.7364 42.3368 41.6236
|
| 382 |
+
S 35.7225 42.2876 41.4702
|
| 383 |
+
S 35.7217 42.1795 41.3371
|
| 384 |
+
S 35.6964 42.0645 41.2763
|
| 385 |
+
S 35.6361 41.9233 41.3120
|
| 386 |
+
S 35.6575 41.8407 41.4027
|
| 387 |
+
S 35.6503 41.7865 41.4609
|
| 388 |
+
S 35.6125 41.7359 41.5300
|
| 389 |
+
S 35.6442 41.7188 41.5213
|
| 390 |
+
S 35.6422 41.6812 41.4760
|
| 391 |
+
S 35.5691 41.5443 41.5035
|
| 392 |
+
S 35.4893 41.4326 41.6255
|
| 393 |
+
S 35.4969 41.3058 41.7161
|
| 394 |
+
S 35.4574 41.1615 41.7703
|
| 395 |
+
S 35.4939 41.1148 41.7644
|
| 396 |
+
S 35.5155 41.1210 41.8203
|
| 397 |
+
S 35.5688 41.0132 41.9374
|
| 398 |
+
S 35.6119 40.8609 41.9795
|
| 399 |
+
S 35.5987 40.6792 41.9457
|
| 400 |
+
S 35.6766 40.4831 41.8649
|
| 401 |
+
S 35.6746 40.3702 41.7187
|
| 402 |
+
S 35.5729 40.3587 41.6468
|
| 403 |
+
S 35.5023 40.4817 41.5657
|
| 404 |
+
S 35.4652 40.5252 41.5224
|
| 405 |
+
S 35.4515 40.2985 41.4671
|
| 406 |
+
S 35.5827 40.1600 41.3551
|
| 407 |
+
S 35.7326 40.0757 41.2713
|
| 408 |
+
S 35.8588 39.9653 41.1965
|
| 409 |
+
S 35.9414 39.8510 41.0712
|
| 410 |
+
S 36.0507 39.8330 40.8500
|
| 411 |
+
S 36.1052 39.8332 40.6381
|
| 412 |
+
S 36.0845 39.7885 40.5227
|
| 413 |
+
S 36.0947 39.7594 40.3649
|
| 414 |
+
S 36.0591 39.7642 40.1360
|
| 415 |
+
S 35.9478 39.7376 39.8711
|
| 416 |
+
S 35.9146 39.7579 39.6707
|
| 417 |
+
S 35.9696 39.7868 39.4563
|
| 418 |
+
S 35.9498 39.7716 39.3267
|
| 419 |
+
S 35.8091 39.7377 39.3530
|
| 420 |
+
S 35.6284 39.6269 39.5505
|
| 421 |
+
S 35.5264 39.6063 39.6346
|
| 422 |
+
S 35.4795 39.5934 39.6225
|
| 423 |
+
S 35.4056 39.5177 39.5822
|
| 424 |
+
S 35.3153 39.4603 39.5076
|
| 425 |
+
S 35.1955 39.3820 39.4569
|
4cbt_ligand_native_401/MCpath6.xyz
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
71
|
| 2 |
+
71
|
| 3 |
+
S 38.5177 45.2070 48.3053
|
| 4 |
+
S 38.5380 45.2266 48.1608
|
| 5 |
+
S 38.5561 45.2963 48.0321
|
| 6 |
+
S 38.4970 45.4146 48.0528
|
| 7 |
+
S 38.4715 45.4533 48.1426
|
| 8 |
+
S 38.4899 45.4138 48.2071
|
| 9 |
+
S 38.4731 45.3021 48.3325
|
| 10 |
+
S 38.4337 45.2934 48.4264
|
| 11 |
+
S 38.4003 45.3045 48.4989
|
| 12 |
+
S 38.3867 45.2882 48.5439
|
| 13 |
+
S 38.4948 45.2751 48.6299
|
| 14 |
+
S 38.7123 45.3577 48.6567
|
| 15 |
+
S 38.8637 45.5722 48.6193
|
| 16 |
+
S 38.8659 45.7605 48.5355
|
| 17 |
+
S 38.8219 45.7843 48.4410
|
| 18 |
+
S 38.8335 45.7462 48.3797
|
| 19 |
+
S 38.7186 45.7166 48.3851
|
| 20 |
+
S 38.6341 45.6348 48.4065
|
| 21 |
+
S 38.5614 45.5303 48.5415
|
| 22 |
+
S 38.6164 45.4094 48.6667
|
| 23 |
+
S 38.6407 45.3430 48.6892
|
| 24 |
+
S 38.5790 45.3725 48.6300
|
| 25 |
+
S 38.4737 45.4033 48.5834
|
| 26 |
+
S 38.3848 45.5015 48.4620
|
| 27 |
+
S 38.2607 45.6608 48.2790
|
| 28 |
+
S 38.1203 45.7659 48.1132
|
| 29 |
+
S 37.8919 45.8029 47.9762
|
| 30 |
+
S 37.6142 45.8878 47.7733
|
| 31 |
+
S 37.3839 45.8868 47.5008
|
| 32 |
+
S 37.1418 45.7346 47.3390
|
| 33 |
+
S 36.9488 45.4963 47.3250
|
| 34 |
+
S 36.9402 45.5033 47.4398
|
| 35 |
+
S 37.1112 45.5168 47.6634
|
| 36 |
+
S 37.2069 45.5068 47.8142
|
| 37 |
+
S 37.2986 45.5039 47.8016
|
| 38 |
+
S 37.4372 45.5902 47.6733
|
| 39 |
+
S 37.5105 45.6473 47.5071
|
| 40 |
+
S 37.5218 45.6761 47.4931
|
| 41 |
+
S 37.5132 45.7347 47.4902
|
| 42 |
+
S 37.5186 45.7946 47.4787
|
| 43 |
+
S 37.5602 45.7591 47.5564
|
| 44 |
+
S 37.6381 45.7196 47.5973
|
| 45 |
+
S 37.6826 45.7151 47.4907
|
| 46 |
+
S 37.5856 45.7055 47.2861
|
| 47 |
+
S 37.4027 45.5790 47.1422
|
| 48 |
+
S 37.2122 45.4382 47.0689
|
| 49 |
+
S 36.9963 45.3878 46.8968
|
| 50 |
+
S 36.7377 45.4280 46.7232
|
| 51 |
+
S 36.4574 45.5503 46.4572
|
| 52 |
+
S 36.0908 45.6250 46.1631
|
| 53 |
+
S 35.7947 45.7034 45.8557
|
| 54 |
+
S 35.5439 45.6534 45.8400
|
| 55 |
+
S 35.3940 45.6453 45.9167
|
| 56 |
+
S 35.2977 45.7108 45.9743
|
| 57 |
+
S 35.2288 45.6777 46.0108
|
| 58 |
+
S 35.1349 45.6561 46.0643
|
| 59 |
+
S 35.0842 45.6567 46.1373
|
| 60 |
+
S 35.0195 45.5930 46.2278
|
| 61 |
+
S 34.9676 45.6267 46.2947
|
| 62 |
+
S 34.9506 45.6508 46.2705
|
| 63 |
+
S 34.8087 45.6030 46.2630
|
| 64 |
+
S 34.5499 45.4682 46.2853
|
| 65 |
+
S 34.2483 45.3562 46.2504
|
| 66 |
+
S 33.9858 45.3691 46.1152
|
| 67 |
+
S 33.7253 45.4511 45.9416
|
| 68 |
+
S 33.5797 45.4979 45.7490
|
| 69 |
+
S 33.5212 45.5296 45.6359
|
| 70 |
+
S 33.4181 45.5118 45.5675
|
| 71 |
+
S 33.3321 45.4082 45.3365
|
| 72 |
+
S 33.2507 45.3750 45.1427
|
| 73 |
+
S 33.1619 45.4609 45.0743
|
4cbt_ligand_native_401/MCpath7.xyz
ADDED
|
@@ -0,0 +1,269 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
267
|
| 2 |
+
267
|
| 3 |
+
S 38.5939 45.7768 48.2038
|
| 4 |
+
S 38.7064 45.8459 48.1580
|
| 5 |
+
S 38.7342 45.8797 48.1430
|
| 6 |
+
S 38.6283 45.8842 48.2228
|
| 7 |
+
S 38.5718 45.8570 48.3502
|
| 8 |
+
S 38.5289 45.8415 48.4220
|
| 9 |
+
S 38.5383 45.7848 48.4771
|
| 10 |
+
S 38.6443 45.6862 48.3573
|
| 11 |
+
S 38.6531 45.5447 48.2531
|
| 12 |
+
S 38.5510 45.4718 48.2449
|
| 13 |
+
S 38.4572 45.4987 48.3135
|
| 14 |
+
S 38.3585 45.4768 48.4319
|
| 15 |
+
S 38.3957 45.5334 48.5057
|
| 16 |
+
S 38.4178 45.6105 48.5787
|
| 17 |
+
S 38.3513 45.5809 48.6132
|
| 18 |
+
S 38.3449 45.5766 48.5674
|
| 19 |
+
S 38.4503 45.5430 48.5519
|
| 20 |
+
S 38.5564 45.5325 48.5881
|
| 21 |
+
S 38.5705 45.5393 48.6873
|
| 22 |
+
S 38.5295 45.4723 48.7011
|
| 23 |
+
S 38.5333 45.3898 48.6264
|
| 24 |
+
S 38.5726 45.4479 48.5374
|
| 25 |
+
S 38.6106 45.5543 48.4831
|
| 26 |
+
S 38.5659 45.6680 48.5843
|
| 27 |
+
S 38.5891 45.6696 48.6368
|
| 28 |
+
S 38.6372 45.6407 48.5236
|
| 29 |
+
S 38.5244 45.6324 48.4696
|
| 30 |
+
S 38.4042 45.6422 48.4168
|
| 31 |
+
S 38.4136 45.6154 48.3404
|
| 32 |
+
S 38.4276 45.5864 48.3193
|
| 33 |
+
S 38.3475 45.4636 48.3704
|
| 34 |
+
S 38.3472 45.4873 48.3356
|
| 35 |
+
S 38.4405 45.5882 48.3286
|
| 36 |
+
S 38.5508 45.6829 48.4121
|
| 37 |
+
S 38.6320 45.6383 48.5414
|
| 38 |
+
S 38.7026 45.5138 48.6768
|
| 39 |
+
S 38.6510 45.4861 48.7903
|
| 40 |
+
S 38.5601 45.4214 48.8333
|
| 41 |
+
S 38.5365 45.3510 48.8390
|
| 42 |
+
S 38.4102 45.4028 48.7653
|
| 43 |
+
S 38.4123 45.4670 48.5594
|
| 44 |
+
S 38.4342 45.5371 48.4074
|
| 45 |
+
S 38.4481 45.5515 48.3289
|
| 46 |
+
S 38.4720 45.5854 48.2844
|
| 47 |
+
S 38.5040 45.6228 48.2599
|
| 48 |
+
S 38.5050 45.6412 48.2670
|
| 49 |
+
S 38.5443 45.4979 48.3642
|
| 50 |
+
S 38.6665 45.3420 48.5597
|
| 51 |
+
S 38.7437 45.2924 48.7979
|
| 52 |
+
S 38.8020 45.3442 48.9539
|
| 53 |
+
S 38.8229 45.4005 48.9396
|
| 54 |
+
S 38.8093 45.5144 48.8325
|
| 55 |
+
S 38.7216 45.6129 48.7318
|
| 56 |
+
S 38.6048 45.5473 48.7121
|
| 57 |
+
S 38.4631 45.4496 48.7353
|
| 58 |
+
S 38.3862 45.3347 48.7018
|
| 59 |
+
S 38.4319 45.2343 48.5973
|
| 60 |
+
S 38.5533 45.2016 48.5020
|
| 61 |
+
S 38.5610 45.2847 48.4540
|
| 62 |
+
S 38.6068 45.3085 48.5408
|
| 63 |
+
S 38.6408 45.3860 48.6005
|
| 64 |
+
S 38.6673 45.4113 48.6228
|
| 65 |
+
S 38.7267 45.4648 48.5497
|
| 66 |
+
S 38.6224 45.5312 48.5553
|
| 67 |
+
S 38.4828 45.5453 48.6221
|
| 68 |
+
S 38.3750 45.6119 48.7189
|
| 69 |
+
S 38.3155 45.7166 48.7891
|
| 70 |
+
S 38.2975 45.8190 48.7932
|
| 71 |
+
S 38.2725 45.9321 48.7751
|
| 72 |
+
S 38.2465 46.0032 48.8136
|
| 73 |
+
S 38.2064 45.9760 48.8311
|
| 74 |
+
S 38.2104 45.8879 48.8255
|
| 75 |
+
S 38.2383 45.7281 48.7960
|
| 76 |
+
S 38.3089 45.6278 48.7540
|
| 77 |
+
S 38.3329 45.5772 48.7319
|
| 78 |
+
S 38.3972 45.6012 48.7329
|
| 79 |
+
S 38.3847 45.6259 48.7052
|
| 80 |
+
S 38.3881 45.5923 48.4650
|
| 81 |
+
S 38.4116 45.5103 48.2817
|
| 82 |
+
S 38.5016 45.4261 48.1964
|
| 83 |
+
S 38.5330 45.4714 48.2567
|
| 84 |
+
S 38.4978 45.5803 48.3951
|
| 85 |
+
S 38.4932 45.6845 48.4853
|
| 86 |
+
S 38.5408 45.6716 48.5667
|
| 87 |
+
S 38.6396 45.6170 48.6051
|
| 88 |
+
S 38.7229 45.5321 48.6456
|
| 89 |
+
S 38.7325 45.4304 48.6536
|
| 90 |
+
S 38.7419 45.3905 48.5963
|
| 91 |
+
S 38.6182 45.3086 48.6503
|
| 92 |
+
S 38.4874 45.2994 48.6811
|
| 93 |
+
S 38.5303 45.2676 48.6611
|
| 94 |
+
S 38.4992 45.3326 48.6088
|
| 95 |
+
S 38.4099 45.3835 48.4875
|
| 96 |
+
S 38.3270 45.3922 48.3323
|
| 97 |
+
S 38.3004 45.3630 48.1749
|
| 98 |
+
S 38.2163 45.5091 48.1225
|
| 99 |
+
S 38.2456 45.6669 48.1354
|
| 100 |
+
S 38.3051 45.6975 48.2122
|
| 101 |
+
S 38.4114 45.6950 48.3192
|
| 102 |
+
S 38.5287 45.6982 48.4853
|
| 103 |
+
S 38.5953 45.6860 48.6055
|
| 104 |
+
S 38.4984 45.6020 48.6538
|
| 105 |
+
S 38.4097 45.4684 48.6173
|
| 106 |
+
S 38.3917 45.3593 48.5996
|
| 107 |
+
S 38.4627 45.2770 48.6392
|
| 108 |
+
S 38.4654 45.3211 48.7236
|
| 109 |
+
S 38.4312 45.4144 48.7928
|
| 110 |
+
S 38.4265 45.5088 48.8585
|
| 111 |
+
S 38.5365 45.5656 48.8419
|
| 112 |
+
S 38.6603 45.5546 48.8971
|
| 113 |
+
S 38.7454 45.5332 48.9090
|
| 114 |
+
S 38.6799 45.4712 48.8924
|
| 115 |
+
S 38.6146 45.3754 48.7928
|
| 116 |
+
S 38.6141 45.3317 48.6934
|
| 117 |
+
S 38.6181 45.3420 48.5940
|
| 118 |
+
S 38.5891 45.3641 48.5924
|
| 119 |
+
S 38.5624 45.3593 48.7225
|
| 120 |
+
S 38.4969 45.3618 48.8234
|
| 121 |
+
S 38.5020 45.3904 48.9272
|
| 122 |
+
S 38.5638 45.3854 48.9702
|
| 123 |
+
S 38.5716 45.3286 48.8479
|
| 124 |
+
S 38.5636 45.3152 48.7059
|
| 125 |
+
S 38.5967 45.2755 48.6009
|
| 126 |
+
S 38.6464 45.3682 48.5161
|
| 127 |
+
S 38.6796 45.5446 48.3790
|
| 128 |
+
S 38.6405 45.5419 48.3189
|
| 129 |
+
S 38.5289 45.5432 48.2209
|
| 130 |
+
S 38.5142 45.5135 48.0658
|
| 131 |
+
S 38.4985 45.5039 47.5238
|
| 132 |
+
S 38.4229 45.4829 46.7809
|
| 133 |
+
S 38.3840 45.6364 46.3483
|
| 134 |
+
S 38.2831 45.8447 46.0041
|
| 135 |
+
S 38.1844 45.9533 46.0278
|
| 136 |
+
S 38.1955 45.9277 46.1642
|
| 137 |
+
S 38.2504 45.8450 46.0237
|
| 138 |
+
S 38.2673 45.8051 46.0756
|
| 139 |
+
S 38.3400 45.6804 46.1837
|
| 140 |
+
S 38.4237 45.5801 46.0481
|
| 141 |
+
S 38.4421 45.6350 46.1058
|
| 142 |
+
S 38.4266 45.6988 46.0892
|
| 143 |
+
S 38.3394 45.7792 46.1179
|
| 144 |
+
S 38.2380 45.8790 46.0923
|
| 145 |
+
S 38.2686 46.0057 46.0857
|
| 146 |
+
S 38.3692 46.0034 46.0741
|
| 147 |
+
S 38.5116 45.9546 46.1528
|
| 148 |
+
S 38.6469 45.9386 46.0798
|
| 149 |
+
S 38.7382 45.8635 46.0367
|
| 150 |
+
S 38.8000 45.9117 46.0937
|
| 151 |
+
S 38.7681 45.9612 46.1040
|
| 152 |
+
S 38.6710 45.9372 46.0485
|
| 153 |
+
S 38.5872 45.8379 46.0083
|
| 154 |
+
S 38.6500 45.7093 45.9304
|
| 155 |
+
S 38.7553 45.5745 45.9200
|
| 156 |
+
S 38.8038 45.5512 45.9636
|
| 157 |
+
S 38.8414 45.5391 45.9349
|
| 158 |
+
S 38.8784 45.5555 45.9535
|
| 159 |
+
S 38.9840 45.6693 46.0277
|
| 160 |
+
S 38.9511 45.7256 46.1280
|
| 161 |
+
S 38.8036 45.7022 46.0850
|
| 162 |
+
S 38.6641 45.7066 46.0083
|
| 163 |
+
S 38.5971 45.6389 45.9007
|
| 164 |
+
S 38.5349 45.5006 45.7246
|
| 165 |
+
S 38.5000 45.4830 45.4742
|
| 166 |
+
S 38.4215 45.5293 45.2101
|
| 167 |
+
S 38.3024 45.4550 45.0647
|
| 168 |
+
S 38.2093 45.4056 45.0009
|
| 169 |
+
S 38.2060 45.3696 44.9846
|
| 170 |
+
S 38.3454 45.4212 44.8484
|
| 171 |
+
S 38.5578 45.5364 44.6959
|
| 172 |
+
S 38.7157 45.5631 44.7171
|
| 173 |
+
S 38.8220 45.5915 44.7807
|
| 174 |
+
S 38.8550 45.6477 44.7383
|
| 175 |
+
S 38.7829 45.6639 44.6698
|
| 176 |
+
S 38.5584 45.4401 44.5551
|
| 177 |
+
S 38.3503 45.3031 44.4499
|
| 178 |
+
S 38.1720 45.3409 44.2672
|
| 179 |
+
S 38.0736 45.3581 44.0292
|
| 180 |
+
S 37.9429 45.3683 43.9752
|
| 181 |
+
S 37.8472 45.2914 44.0134
|
| 182 |
+
S 37.7478 45.2310 44.0087
|
| 183 |
+
S 37.6473 45.2849 43.9415
|
| 184 |
+
S 37.5207 45.3155 43.9547
|
| 185 |
+
S 37.4724 45.2724 43.8943
|
| 186 |
+
S 37.4477 45.2048 43.7994
|
| 187 |
+
S 37.3173 45.1801 43.7851
|
| 188 |
+
S 37.1888 45.3044 43.7389
|
| 189 |
+
S 37.0620 45.4070 43.6277
|
| 190 |
+
S 36.8901 45.4371 43.4723
|
| 191 |
+
S 36.6165 45.3709 43.4439
|
| 192 |
+
S 36.3230 45.3993 43.4947
|
| 193 |
+
S 36.0199 45.3358 43.5807
|
| 194 |
+
S 35.8711 45.2521 43.6353
|
| 195 |
+
S 35.8416 45.2516 43.6453
|
| 196 |
+
S 35.8253 45.1840 43.6418
|
| 197 |
+
S 35.7805 45.2618 43.6318
|
| 198 |
+
S 35.7613 45.3560 43.5974
|
| 199 |
+
S 35.7418 45.3633 43.6080
|
| 200 |
+
S 35.6893 45.4135 43.6129
|
| 201 |
+
S 35.5513 45.4810 43.6042
|
| 202 |
+
S 35.4336 45.4809 43.6545
|
| 203 |
+
S 35.3625 45.4699 43.7023
|
| 204 |
+
S 35.3701 45.4287 43.6719
|
| 205 |
+
S 35.3913 45.5259 43.6062
|
| 206 |
+
S 35.4297 45.5937 43.6158
|
| 207 |
+
S 35.4525 45.6717 43.5242
|
| 208 |
+
S 35.4461 45.7698 43.4008
|
| 209 |
+
S 35.4643 45.7883 43.3453
|
| 210 |
+
S 35.5383 45.6481 43.3836
|
| 211 |
+
S 35.5609 45.4874 43.4390
|
| 212 |
+
S 35.3995 45.5148 43.5073
|
| 213 |
+
S 35.1887 45.7102 43.5234
|
| 214 |
+
S 34.9725 45.8530 43.5964
|
| 215 |
+
S 34.7608 45.8853 43.6623
|
| 216 |
+
S 34.4572 45.7163 43.6898
|
| 217 |
+
S 34.2227 45.5188 43.6270
|
| 218 |
+
S 34.0382 45.4398 43.4466
|
| 219 |
+
S 33.8685 45.4792 43.2131
|
| 220 |
+
S 33.7906 45.6144 43.1055
|
| 221 |
+
S 33.6744 45.6630 43.0395
|
| 222 |
+
S 33.6810 45.7202 43.0201
|
| 223 |
+
S 33.7889 45.8396 43.0319
|
| 224 |
+
S 33.8769 45.9596 43.1195
|
| 225 |
+
S 33.8906 46.0322 43.2510
|
| 226 |
+
S 33.8822 46.1146 43.4708
|
| 227 |
+
S 33.8376 46.1925 43.6183
|
| 228 |
+
S 33.7215 46.3172 43.7122
|
| 229 |
+
S 33.5481 46.4676 43.8213
|
| 230 |
+
S 33.3465 46.5162 43.9190
|
| 231 |
+
S 33.0838 46.5093 43.9710
|
| 232 |
+
S 32.8313 46.5988 43.9661
|
| 233 |
+
S 32.6340 46.7299 43.8405
|
| 234 |
+
S 32.4427 46.8279 43.6919
|
| 235 |
+
S 32.2308 46.8598 43.6794
|
| 236 |
+
S 32.1134 46.8349 43.6525
|
| 237 |
+
S 32.0570 46.7604 43.6391
|
| 238 |
+
S 31.9358 46.6687 43.6701
|
| 239 |
+
S 31.8725 46.5602 43.6524
|
| 240 |
+
S 31.9155 46.5705 43.5902
|
| 241 |
+
S 31.9650 46.6075 43.5568
|
| 242 |
+
S 32.0102 46.5445 43.5235
|
| 243 |
+
S 32.0088 46.5432 43.5088
|
| 244 |
+
S 32.0927 46.5316 43.4864
|
| 245 |
+
S 32.2067 46.5925 43.4810
|
| 246 |
+
S 32.2562 46.5710 43.5716
|
| 247 |
+
S 32.2828 46.5524 43.6786
|
| 248 |
+
S 32.3563 46.5200 43.7712
|
| 249 |
+
S 32.4011 46.5008 43.8934
|
| 250 |
+
S 32.4980 46.4833 44.0097
|
| 251 |
+
S 32.5321 46.5257 44.0302
|
| 252 |
+
S 32.5985 46.5307 43.9865
|
| 253 |
+
S 32.6882 46.4569 43.9965
|
| 254 |
+
S 32.7626 46.4520 44.0742
|
| 255 |
+
S 32.8532 46.4237 44.0689
|
| 256 |
+
S 32.9519 46.4002 44.0114
|
| 257 |
+
S 32.9447 46.4577 43.9342
|
| 258 |
+
S 32.9002 46.4760 43.9628
|
| 259 |
+
S 32.8542 46.5351 43.8231
|
| 260 |
+
S 32.7738 46.6523 43.6861
|
| 261 |
+
S 32.6990 46.5418 43.5880
|
| 262 |
+
S 32.5677 46.4198 43.4861
|
| 263 |
+
S 32.3337 46.3890 43.3496
|
| 264 |
+
S 32.0737 46.4151 43.1772
|
| 265 |
+
S 31.7908 46.4108 43.0687
|
| 266 |
+
S 31.6602 46.3507 43.0572
|
| 267 |
+
S 31.5406 46.2392 43.0568
|
| 268 |
+
S 31.4252 46.2172 42.9834
|
| 269 |
+
S 31.2900 46.2424 42.8359
|
4cbt_ligand_native_401/MCpath8.xyz
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
49
|
| 2 |
+
49
|
| 3 |
+
S 38.7164 45.4467 48.4348
|
| 4 |
+
S 38.6139 45.4746 48.4358
|
| 5 |
+
S 38.5046 45.5060 48.3716
|
| 6 |
+
S 38.3882 45.5009 48.2693
|
| 7 |
+
S 38.3622 45.4058 48.2362
|
| 8 |
+
S 38.3979 45.3504 48.3125
|
| 9 |
+
S 38.4103 45.3839 48.4275
|
| 10 |
+
S 38.4795 45.5146 48.4496
|
| 11 |
+
S 38.5374 45.6153 48.3881
|
| 12 |
+
S 38.5788 45.6931 48.3051
|
| 13 |
+
S 38.6324 45.7733 48.2492
|
| 14 |
+
S 38.5854 45.8044 48.2779
|
| 15 |
+
S 38.5771 45.7972 48.3159
|
| 16 |
+
S 38.5841 45.8753 48.4082
|
| 17 |
+
S 38.6129 45.8971 48.5345
|
| 18 |
+
S 38.6789 45.8547 48.6039
|
| 19 |
+
S 38.7584 45.8280 48.6519
|
| 20 |
+
S 38.6812 45.8345 48.7226
|
| 21 |
+
S 38.6029 45.8503 48.7595
|
| 22 |
+
S 38.4905 45.9350 48.6538
|
| 23 |
+
S 38.3662 45.8851 48.5955
|
| 24 |
+
S 38.2117 45.7719 48.5559
|
| 25 |
+
S 38.0653 45.6534 48.5291
|
| 26 |
+
S 37.8452 45.6052 48.4570
|
| 27 |
+
S 37.5735 45.5286 48.3793
|
| 28 |
+
S 37.3074 45.3343 48.4896
|
| 29 |
+
S 37.2196 45.0688 48.6048
|
| 30 |
+
S 37.2010 44.9385 48.6065
|
| 31 |
+
S 37.2332 44.8510 48.5110
|
| 32 |
+
S 37.1357 44.7847 48.3948
|
| 33 |
+
S 37.0055 44.7318 48.2791
|
| 34 |
+
S 36.9299 44.6582 48.0893
|
| 35 |
+
S 36.8065 44.6489 47.9217
|
| 36 |
+
S 36.8207 44.7102 47.7777
|
| 37 |
+
S 36.9103 44.7315 47.6941
|
| 38 |
+
S 36.9695 44.7355 47.6715
|
| 39 |
+
S 37.0633 44.8876 47.5841
|
| 40 |
+
S 37.0568 45.0940 47.6279
|
| 41 |
+
S 37.0900 45.0852 47.6439
|
| 42 |
+
S 37.1026 45.0371 47.6331
|
| 43 |
+
S 37.0262 44.9873 47.5982
|
| 44 |
+
S 36.8818 44.8850 47.5339
|
| 45 |
+
S 36.7098 44.8141 47.5138
|
| 46 |
+
S 36.4833 44.7896 47.5426
|
| 47 |
+
S 36.2938 44.6248 47.5103
|
| 48 |
+
S 36.0020 44.4872 47.4603
|
| 49 |
+
S 35.5301 44.4794 47.4144
|
| 50 |
+
S 35.0921 44.5561 47.2263
|
| 51 |
+
S 34.8534 44.6060 46.9919
|