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- .gitattributes +50 -0
- 2xui_ligand_native_288/MCpath1.xyz +31 -0
- 2xui_ligand_native_288/MCpath10.xyz +21 -0
- 2xui_ligand_native_288/MCpath11.xyz +34 -0
- 2xui_ligand_native_288/MCpath12.xyz +37 -0
- 2xui_ligand_native_288/MCpath13.xyz +22 -0
- 2xui_ligand_native_288/MCpath14.xyz +28 -0
- 2xui_ligand_native_288/MCpath15.xyz +19 -0
- 2xui_ligand_native_288/MCpath16.xyz +25 -0
- 2xui_ligand_native_288/MCpath17.xyz +30 -0
- 2xui_ligand_native_288/MCpath18.xyz +90 -0
- 2xui_ligand_native_288/MCpath19.xyz +28 -0
- 2xui_ligand_native_288/MCpath2.xyz +21 -0
- 2xui_ligand_native_288/MCpath20.xyz +57 -0
- 2xui_ligand_native_288/MCpath21.xyz +61 -0
- 2xui_ligand_native_288/MCpath22.xyz +43 -0
- 2xui_ligand_native_288/MCpath23.xyz +75 -0
- 2xui_ligand_native_288/MCpath24.xyz +27 -0
- 2xui_ligand_native_288/MCpath25.xyz +28 -0
- 2xui_ligand_native_288/MCpath26.xyz +19 -0
- 2xui_ligand_native_288/MCpath27.xyz +54 -0
- 2xui_ligand_native_288/MCpath28.xyz +61 -0
- 2xui_ligand_native_288/MCpath29.xyz +36 -0
- 2xui_ligand_native_288/MCpath3.xyz +66 -0
- 2xui_ligand_native_288/MCpath30.xyz +236 -0
- 2xui_ligand_native_288/MCpath31.xyz +38 -0
- 2xui_ligand_native_288/MCpath32.xyz +59 -0
- 2xui_ligand_native_288/MCpath33.xyz +38 -0
- 2xui_ligand_native_288/MCpath34.xyz +68 -0
- 2xui_ligand_native_288/MCpath35.xyz +46 -0
- 2xui_ligand_native_288/MCpath36.xyz +52 -0
- 2xui_ligand_native_288/MCpath37.xyz +39 -0
- 2xui_ligand_native_288/MCpath38.xyz +15 -0
- 2xui_ligand_native_288/MCpath39.xyz +68 -0
- 2xui_ligand_native_288/MCpath4.xyz +62 -0
- 2xui_ligand_native_288/MCpath40.xyz +36 -0
- 2xui_ligand_native_288/MCpath41.xyz +25 -0
- 2xui_ligand_native_288/MCpath42.xyz +34 -0
- 2xui_ligand_native_288/MCpath43.xyz +36 -0
- 2xui_ligand_native_288/MCpath44.xyz +98 -0
- 2xui_ligand_native_288/MCpath45.xyz +102 -0
- 2xui_ligand_native_288/MCpath46.xyz +27 -0
- 2xui_ligand_native_288/MCpath47.xyz +37 -0
- 2xui_ligand_native_288/MCpath48.xyz +18 -0
- 2xui_ligand_native_288/MCpath49.xyz +27 -0
- 2xui_ligand_native_288/MCpath5.xyz +29 -0
- 2xui_ligand_native_288/MCpath50.xyz +39 -0
- 2xui_ligand_native_288/MCpath6.xyz +80 -0
- 2xui_ligand_native_288/MCpath7.xyz +217 -0
- 2xui_ligand_native_288/MCpath8.xyz +31 -0
.gitattributes
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| 4268 |
2a9n_ligand_native_121/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2xui_ligand_native_288/MCpath1.xyz
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2xui_ligand_native_288/MCpath10.xyz
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2xui_ligand_native_288/MCpath11.xyz
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S 61.4526 62.0457 53.6602
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S 61.5137 62.3248 53.5745
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S 61.8334 62.7326 53.5062
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2xui_ligand_native_288/MCpath12.xyz
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S 61.0227 62.2614 54.0817
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S 61.0833 62.4234 54.0185
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S 61.0915 62.3867 54.0468
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S 61.0900 62.2884 54.0699
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S 61.1115 62.2694 54.0903
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S 61.1317 62.2858 54.0782
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S 61.1109 62.3414 54.0600
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S 61.0293 62.5020 54.1707
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S 61.0391 62.4495 54.2237
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| 19 |
+
S 61.1364 62.3597 54.3316
|
| 20 |
+
S 61.1847 62.3652 54.3950
|
| 21 |
+
S 61.2936 62.2845 54.4439
|
| 22 |
+
S 61.3751 62.1666 54.5126
|
| 23 |
+
S 61.3481 62.1928 54.5481
|
| 24 |
+
S 61.2588 62.2773 54.5329
|
| 25 |
+
S 61.2255 62.3694 54.5137
|
| 26 |
+
S 61.1880 62.4615 54.4681
|
| 27 |
+
S 61.1581 62.5418 54.4931
|
| 28 |
+
S 61.1404 62.5787 54.5658
|
| 29 |
+
S 61.2109 62.6216 54.6401
|
| 30 |
+
S 61.2884 62.6239 54.7256
|
| 31 |
+
S 61.3226 62.6979 54.7238
|
| 32 |
+
S 61.4356 62.7823 54.6688
|
| 33 |
+
S 61.5126 62.9056 54.6131
|
| 34 |
+
S 61.5464 63.0186 54.5250
|
| 35 |
+
S 61.6372 63.1167 54.3961
|
| 36 |
+
S 61.7378 63.2903 54.2540
|
| 37 |
+
S 61.7708 63.5018 54.0857
|
2xui_ligand_native_288/MCpath13.xyz
ADDED
|
@@ -0,0 +1,22 @@
|
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|
| 1 |
+
20
|
| 2 |
+
20
|
| 3 |
+
S 60.8407 62.0482 54.0327
|
| 4 |
+
S 60.9045 62.1538 54.1219
|
| 5 |
+
S 60.9445 62.2767 54.2463
|
| 6 |
+
S 60.9571 62.3314 54.3300
|
| 7 |
+
S 61.0093 62.3143 54.2944
|
| 8 |
+
S 61.0764 62.2931 54.2198
|
| 9 |
+
S 61.1274 62.2572 54.1532
|
| 10 |
+
S 61.2218 62.2135 54.0424
|
| 11 |
+
S 61.2773 62.1554 53.9333
|
| 12 |
+
S 61.2611 62.1653 53.8878
|
| 13 |
+
S 61.2533 62.1408 53.9197
|
| 14 |
+
S 61.2655 62.1311 53.9896
|
| 15 |
+
S 61.2523 62.2119 53.9759
|
| 16 |
+
S 61.2745 62.3297 53.9665
|
| 17 |
+
S 61.3350 62.4217 53.9751
|
| 18 |
+
S 61.3735 62.5090 53.9191
|
| 19 |
+
S 61.4819 62.5842 53.8670
|
| 20 |
+
S 61.5722 62.6264 53.7610
|
| 21 |
+
S 61.5634 62.6595 53.6456
|
| 22 |
+
S 61.5230 62.7732 53.6768
|
2xui_ligand_native_288/MCpath14.xyz
ADDED
|
@@ -0,0 +1,28 @@
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|
| 1 |
+
26
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| 2 |
+
26
|
| 3 |
+
S 60.8955 62.2290 54.2747
|
| 4 |
+
S 60.9229 62.2878 54.2085
|
| 5 |
+
S 60.8980 62.3135 54.1146
|
| 6 |
+
S 60.8992 62.3850 54.0559
|
| 7 |
+
S 60.9146 62.3798 53.9816
|
| 8 |
+
S 60.9240 62.3657 53.8516
|
| 9 |
+
S 60.9500 62.3516 53.8514
|
| 10 |
+
S 61.0053 62.3268 53.9192
|
| 11 |
+
S 61.0489 62.3135 53.9866
|
| 12 |
+
S 61.0751 62.2849 54.0649
|
| 13 |
+
S 61.0875 62.3039 54.1017
|
| 14 |
+
S 61.0823 62.3499 54.0996
|
| 15 |
+
S 61.0919 62.3627 54.0607
|
| 16 |
+
S 61.0971 62.3809 54.0058
|
| 17 |
+
S 61.1327 62.3713 53.9730
|
| 18 |
+
S 61.1730 62.3806 53.8961
|
| 19 |
+
S 61.2792 62.4489 53.8201
|
| 20 |
+
S 61.3811 62.4845 53.8364
|
| 21 |
+
S 61.4735 62.5672 53.9080
|
| 22 |
+
S 61.6023 62.6653 53.9722
|
| 23 |
+
S 61.5989 62.7446 53.9415
|
| 24 |
+
S 61.5535 62.6858 53.9245
|
| 25 |
+
S 61.5997 62.6720 53.8844
|
| 26 |
+
S 61.6320 62.7041 53.8535
|
| 27 |
+
S 61.6872 62.7380 53.8150
|
| 28 |
+
S 61.6994 62.7947 53.8044
|
2xui_ligand_native_288/MCpath15.xyz
ADDED
|
@@ -0,0 +1,19 @@
|
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|
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|
|
|
|
|
| 1 |
+
17
|
| 2 |
+
17
|
| 3 |
+
S 60.8980 62.1870 54.1098
|
| 4 |
+
S 60.9425 62.1720 54.0475
|
| 5 |
+
S 60.9296 62.1893 54.0058
|
| 6 |
+
S 60.8936 62.2705 54.0214
|
| 7 |
+
S 60.8541 62.3241 54.0268
|
| 8 |
+
S 60.8213 62.3594 54.0317
|
| 9 |
+
S 60.8291 62.4215 53.9948
|
| 10 |
+
S 60.7992 62.4585 53.9260
|
| 11 |
+
S 60.8150 62.4609 53.9191
|
| 12 |
+
S 60.8717 62.4582 53.9286
|
| 13 |
+
S 60.9421 62.5127 53.9753
|
| 14 |
+
S 60.9544 62.6046 54.0216
|
| 15 |
+
S 61.0656 62.6711 54.0198
|
| 16 |
+
S 61.1844 62.7090 54.0086
|
| 17 |
+
S 61.3046 62.7441 54.0009
|
| 18 |
+
S 61.4475 62.7479 53.8458
|
| 19 |
+
S 61.5769 62.8234 53.7312
|
2xui_ligand_native_288/MCpath16.xyz
ADDED
|
@@ -0,0 +1,25 @@
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
| 1 |
+
23
|
| 2 |
+
23
|
| 3 |
+
S 60.8054 62.2970 54.0560
|
| 4 |
+
S 60.8214 62.2851 54.0113
|
| 5 |
+
S 60.8658 62.3334 54.0008
|
| 6 |
+
S 60.9465 62.3799 53.9863
|
| 7 |
+
S 61.0098 62.4056 53.8951
|
| 8 |
+
S 61.0412 62.4499 53.8144
|
| 9 |
+
S 61.1231 62.4774 53.7710
|
| 10 |
+
S 61.2007 62.5091 53.7380
|
| 11 |
+
S 61.1709 62.5266 53.7372
|
| 12 |
+
S 61.1712 62.5155 53.7653
|
| 13 |
+
S 61.2051 62.5109 53.8293
|
| 14 |
+
S 61.2413 62.4087 53.8371
|
| 15 |
+
S 61.2480 62.2733 53.8505
|
| 16 |
+
S 61.3801 62.1547 53.8554
|
| 17 |
+
S 61.5009 62.1282 53.8859
|
| 18 |
+
S 61.5581 62.1920 53.8563
|
| 19 |
+
S 61.5884 62.3395 53.8394
|
| 20 |
+
S 61.6126 62.4638 53.7797
|
| 21 |
+
S 61.6054 62.5346 53.6827
|
| 22 |
+
S 61.6097 62.5746 53.6495
|
| 23 |
+
S 61.6241 62.6264 53.6557
|
| 24 |
+
S 61.6799 62.6701 53.6608
|
| 25 |
+
S 61.7144 62.7742 53.6644
|
2xui_ligand_native_288/MCpath17.xyz
ADDED
|
@@ -0,0 +1,30 @@
|
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|
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|
| 1 |
+
28
|
| 2 |
+
28
|
| 3 |
+
S 60.9496 62.4415 53.9545
|
| 4 |
+
S 60.9767 62.3653 53.9461
|
| 5 |
+
S 61.0180 62.3318 53.9779
|
| 6 |
+
S 61.0319 62.3120 54.0319
|
| 7 |
+
S 61.0520 62.2831 54.0228
|
| 8 |
+
S 61.0685 62.2668 54.0504
|
| 9 |
+
S 61.0933 62.3342 53.9988
|
| 10 |
+
S 61.0985 62.4208 53.9399
|
| 11 |
+
S 61.1369 62.4830 53.8430
|
| 12 |
+
S 61.2227 62.5064 53.7541
|
| 13 |
+
S 61.3107 62.5446 53.7259
|
| 14 |
+
S 61.3473 62.5301 53.7332
|
| 15 |
+
S 61.3160 62.5950 53.7621
|
| 16 |
+
S 61.2608 62.6281 53.7329
|
| 17 |
+
S 61.1719 62.6639 53.7388
|
| 18 |
+
S 61.2059 62.6099 53.7684
|
| 19 |
+
S 61.2832 62.5888 53.8087
|
| 20 |
+
S 61.3595 62.5823 53.8196
|
| 21 |
+
S 61.3563 62.5357 53.7378
|
| 22 |
+
S 61.2982 62.4754 53.7150
|
| 23 |
+
S 61.2359 62.3919 53.7302
|
| 24 |
+
S 61.2209 62.4018 53.7960
|
| 25 |
+
S 61.2464 62.5134 53.7913
|
| 26 |
+
S 61.3064 62.6549 53.7092
|
| 27 |
+
S 61.3794 62.7323 53.6555
|
| 28 |
+
S 61.3631 62.7115 53.6177
|
| 29 |
+
S 61.3754 62.7300 53.6258
|
| 30 |
+
S 61.4362 62.7685 53.5986
|
2xui_ligand_native_288/MCpath18.xyz
ADDED
|
@@ -0,0 +1,90 @@
|
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|
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|
|
| 1 |
+
88
|
| 2 |
+
88
|
| 3 |
+
S 60.8025 62.1970 53.9920
|
| 4 |
+
S 60.8230 62.2510 54.0636
|
| 5 |
+
S 60.8344 62.3118 54.0978
|
| 6 |
+
S 60.8143 62.3859 54.0627
|
| 7 |
+
S 60.7940 62.4533 54.0132
|
| 8 |
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S 60.7839 62.5033 54.0178
|
| 9 |
+
S 60.7665 62.5366 53.9775
|
| 10 |
+
S 60.7664 62.4627 53.8683
|
| 11 |
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S 60.7531 62.4378 53.8109
|
| 12 |
+
S 60.7522 62.4531 53.7965
|
| 13 |
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S 60.7628 62.4404 53.7984
|
| 14 |
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S 60.7407 62.4476 53.8266
|
| 15 |
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S 60.7244 62.5026 53.8377
|
| 16 |
+
S 60.7502 62.5490 53.8263
|
| 17 |
+
S 60.7735 62.5768 53.8439
|
| 18 |
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S 60.8056 62.5587 53.8706
|
| 19 |
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S 60.8284 62.5174 53.7926
|
| 20 |
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S 60.8876 62.4995 53.6395
|
| 21 |
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S 60.9336 62.4091 53.5439
|
| 22 |
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S 60.9351 62.3578 53.5175
|
| 23 |
+
S 60.8589 62.3409 53.5076
|
| 24 |
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S 60.8040 62.3050 53.4618
|
| 25 |
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S 60.7377 62.3223 53.5160
|
| 26 |
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S 60.6933 62.3414 53.5359
|
| 27 |
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S 60.7093 62.3193 53.4827
|
| 28 |
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S 60.7006 62.3618 53.4950
|
| 29 |
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S 60.6697 62.4438 53.5772
|
| 30 |
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S 60.6361 62.5054 53.6945
|
| 31 |
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S 60.6514 62.5105 53.8460
|
| 32 |
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S 60.6514 62.4706 53.9403
|
| 33 |
+
S 60.6000 62.4336 53.9919
|
| 34 |
+
S 60.5498 62.4440 53.9548
|
| 35 |
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S 60.5488 62.4867 53.9105
|
| 36 |
+
S 60.5863 62.4666 53.9046
|
| 37 |
+
S 60.6268 62.4291 53.8069
|
| 38 |
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S 60.6282 62.4129 53.6086
|
| 39 |
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S 60.5603 62.4609 53.4680
|
| 40 |
+
S 60.4879 62.4436 53.3622
|
| 41 |
+
S 60.4269 62.4164 53.3833
|
| 42 |
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S 60.3954 62.3788 53.4096
|
| 43 |
+
S 60.3693 62.3987 53.4279
|
| 44 |
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S 60.3161 62.4081 53.4844
|
| 45 |
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S 60.3330 62.4840 53.5214
|
| 46 |
+
S 60.3781 62.5660 53.5543
|
| 47 |
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S 60.4251 62.6447 53.5620
|
| 48 |
+
S 60.4884 62.7555 53.5542
|
| 49 |
+
S 60.5669 62.7341 53.5434
|
| 50 |
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S 60.7087 62.7165 53.5492
|
| 51 |
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S 60.7476 62.7244 53.5090
|
| 52 |
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S 60.7545 62.6820 53.4964
|
| 53 |
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S 60.7254 62.6551 53.4661
|
| 54 |
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S 60.6727 62.5630 53.4215
|
| 55 |
+
S 60.6013 62.4630 53.3772
|
| 56 |
+
S 60.5798 62.4304 53.3652
|
| 57 |
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S 60.5173 62.4945 53.4558
|
| 58 |
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S 60.4862 62.5335 53.5241
|
| 59 |
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S 60.5026 62.4616 53.5113
|
| 60 |
+
S 60.5411 62.3605 53.4859
|
| 61 |
+
S 60.5457 62.3438 53.4777
|
| 62 |
+
S 60.5368 62.3890 53.4685
|
| 63 |
+
S 60.5404 62.4420 53.4205
|
| 64 |
+
S 60.5129 62.4739 53.3991
|
| 65 |
+
S 60.4702 62.4430 53.3997
|
| 66 |
+
S 60.3936 62.4712 53.4632
|
| 67 |
+
S 60.4330 62.6199 53.5609
|
| 68 |
+
S 60.4969 62.6551 53.6159
|
| 69 |
+
S 60.5181 62.6049 53.6638
|
| 70 |
+
S 60.5007 62.4915 53.7363
|
| 71 |
+
S 60.4998 62.4201 53.7912
|
| 72 |
+
S 60.4812 62.4317 53.8275
|
| 73 |
+
S 60.4055 62.4243 53.7989
|
| 74 |
+
S 60.3118 62.4798 53.7475
|
| 75 |
+
S 60.2370 62.5207 53.6716
|
| 76 |
+
S 60.1799 62.4903 53.6591
|
| 77 |
+
S 60.1511 62.4759 53.6175
|
| 78 |
+
S 60.2090 62.4983 53.5939
|
| 79 |
+
S 60.3436 62.4986 53.5293
|
| 80 |
+
S 60.4515 62.5117 53.5079
|
| 81 |
+
S 60.5215 62.5360 53.4936
|
| 82 |
+
S 60.5335 62.5680 53.5013
|
| 83 |
+
S 60.5006 62.6114 53.4796
|
| 84 |
+
S 60.5176 62.6806 53.4893
|
| 85 |
+
S 60.5416 62.7293 53.5513
|
| 86 |
+
S 60.5734 62.7653 53.5828
|
| 87 |
+
S 60.6568 62.9850 53.6659
|
| 88 |
+
S 60.7645 63.4268 53.7532
|
| 89 |
+
S 60.9211 64.0069 53.7824
|
| 90 |
+
S 61.0529 64.4168 53.7028
|
2xui_ligand_native_288/MCpath19.xyz
ADDED
|
@@ -0,0 +1,28 @@
|
|
|
|
|
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|
| 1 |
+
26
|
| 2 |
+
26
|
| 3 |
+
S 60.9422 62.4080 53.9554
|
| 4 |
+
S 60.9443 62.4234 53.9218
|
| 5 |
+
S 60.9628 62.4187 53.9013
|
| 6 |
+
S 61.0168 62.3749 53.9098
|
| 7 |
+
S 61.0459 62.3423 53.9711
|
| 8 |
+
S 61.1144 62.3651 53.9622
|
| 9 |
+
S 61.1690 62.4317 53.9322
|
| 10 |
+
S 61.2313 62.4805 53.8857
|
| 11 |
+
S 61.2796 62.4969 53.8357
|
| 12 |
+
S 61.2978 62.5051 53.8268
|
| 13 |
+
S 61.3010 62.5289 53.8348
|
| 14 |
+
S 61.2449 62.5354 53.8713
|
| 15 |
+
S 61.1517 62.5321 53.9091
|
| 16 |
+
S 61.1478 62.4807 53.8803
|
| 17 |
+
S 61.2181 62.4520 53.8973
|
| 18 |
+
S 61.2780 62.4474 53.9499
|
| 19 |
+
S 61.2737 62.4606 53.9893
|
| 20 |
+
S 61.2506 62.5279 53.8978
|
| 21 |
+
S 61.2715 62.5553 53.8665
|
| 22 |
+
S 61.2718 62.5652 53.8705
|
| 23 |
+
S 61.2557 62.5928 53.8279
|
| 24 |
+
S 61.2629 62.6041 53.8121
|
| 25 |
+
S 61.2985 62.5729 53.8451
|
| 26 |
+
S 61.2992 62.6566 53.8961
|
| 27 |
+
S 61.4276 62.7368 53.9483
|
| 28 |
+
S 61.5843 62.7760 53.9492
|
2xui_ligand_native_288/MCpath2.xyz
ADDED
|
@@ -0,0 +1,21 @@
|
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|
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|
| 1 |
+
19
|
| 2 |
+
19
|
| 3 |
+
S 60.8760 62.3263 54.1439
|
| 4 |
+
S 60.8699 62.3011 54.1395
|
| 5 |
+
S 60.9079 62.3107 54.0611
|
| 6 |
+
S 60.9301 62.3274 54.0143
|
| 7 |
+
S 60.9479 62.3514 53.9882
|
| 8 |
+
S 60.9923 62.3603 53.9360
|
| 9 |
+
S 61.0806 62.4489 53.9381
|
| 10 |
+
S 61.1234 62.4900 53.9963
|
| 11 |
+
S 61.1938 62.4668 54.0228
|
| 12 |
+
S 61.1936 62.4589 53.9537
|
| 13 |
+
S 61.2045 62.4546 53.9184
|
| 14 |
+
S 61.1862 62.4488 53.9437
|
| 15 |
+
S 61.1513 62.4422 53.8991
|
| 16 |
+
S 61.1339 62.4625 53.8434
|
| 17 |
+
S 61.1335 62.5305 53.7881
|
| 18 |
+
S 61.1943 62.5532 53.7313
|
| 19 |
+
S 61.2585 62.6022 53.6713
|
| 20 |
+
S 61.3325 62.7462 53.6561
|
| 21 |
+
S 61.4406 62.8236 53.7021
|
2xui_ligand_native_288/MCpath20.xyz
ADDED
|
@@ -0,0 +1,57 @@
|
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|
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|
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|
|
| 1 |
+
55
|
| 2 |
+
55
|
| 3 |
+
S 60.9346 62.3930 54.0812
|
| 4 |
+
S 60.9879 62.4322 54.0276
|
| 5 |
+
S 61.0068 62.4548 53.9619
|
| 6 |
+
S 61.0643 62.5348 53.9366
|
| 7 |
+
S 61.1367 62.5989 53.9830
|
| 8 |
+
S 61.2380 62.6269 54.0294
|
| 9 |
+
S 61.3353 62.6113 54.0413
|
| 10 |
+
S 61.3065 62.6091 53.9637
|
| 11 |
+
S 61.2846 62.6374 53.8946
|
| 12 |
+
S 61.3103 62.6247 53.8458
|
| 13 |
+
S 61.2805 62.6648 53.8057
|
| 14 |
+
S 61.3013 62.6837 53.7539
|
| 15 |
+
S 61.3232 62.6055 53.7377
|
| 16 |
+
S 61.3199 62.5634 53.7631
|
| 17 |
+
S 61.3677 62.6196 53.7992
|
| 18 |
+
S 61.4555 62.6606 53.7884
|
| 19 |
+
S 61.5222 62.6663 53.7112
|
| 20 |
+
S 61.5479 62.6847 53.6724
|
| 21 |
+
S 61.5009 62.7054 53.7031
|
| 22 |
+
S 61.5086 62.6902 53.8264
|
| 23 |
+
S 61.5652 62.7123 53.8420
|
| 24 |
+
S 61.5729 62.6801 53.7498
|
| 25 |
+
S 61.5445 62.6260 53.6778
|
| 26 |
+
S 61.4835 62.5413 53.6759
|
| 27 |
+
S 61.4503 62.4858 53.6916
|
| 28 |
+
S 61.3336 62.4567 53.7468
|
| 29 |
+
S 61.2754 62.4403 53.7620
|
| 30 |
+
S 61.3131 62.3867 53.7547
|
| 31 |
+
S 61.4013 62.3159 53.7771
|
| 32 |
+
S 61.4825 62.3298 53.7338
|
| 33 |
+
S 61.5376 62.3087 53.6340
|
| 34 |
+
S 61.5508 62.3185 53.5627
|
| 35 |
+
S 61.5493 62.3864 53.4736
|
| 36 |
+
S 61.5931 62.4620 53.4305
|
| 37 |
+
S 61.6328 62.4779 53.4147
|
| 38 |
+
S 61.6494 62.4813 53.4084
|
| 39 |
+
S 61.6598 62.4541 53.4640
|
| 40 |
+
S 61.6103 62.4126 53.5257
|
| 41 |
+
S 61.6056 62.3620 53.5554
|
| 42 |
+
S 61.5840 62.3472 53.5740
|
| 43 |
+
S 61.5569 62.3349 53.5820
|
| 44 |
+
S 61.5368 62.2952 53.5569
|
| 45 |
+
S 61.5165 62.2920 53.5545
|
| 46 |
+
S 61.4709 62.3716 53.6184
|
| 47 |
+
S 61.4544 62.3870 53.6138
|
| 48 |
+
S 61.4764 62.4119 53.6410
|
| 49 |
+
S 61.5079 62.4701 53.6750
|
| 50 |
+
S 61.5602 62.5738 53.6713
|
| 51 |
+
S 61.6141 62.6026 53.6231
|
| 52 |
+
S 61.6420 62.6251 53.5836
|
| 53 |
+
S 61.6483 62.6947 53.5694
|
| 54 |
+
S 61.5870 62.7180 53.5247
|
| 55 |
+
S 61.5896 62.7044 53.4400
|
| 56 |
+
S 61.6341 62.7477 53.3945
|
| 57 |
+
S 61.5761 62.8822 53.3442
|
2xui_ligand_native_288/MCpath21.xyz
ADDED
|
@@ -0,0 +1,61 @@
|
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|
|
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|
|
| 1 |
+
59
|
| 2 |
+
59
|
| 3 |
+
S 60.8839 62.0622 54.0649
|
| 4 |
+
S 60.8198 62.0882 54.0517
|
| 5 |
+
S 60.8154 62.0931 54.0768
|
| 6 |
+
S 60.8085 62.1049 54.1023
|
| 7 |
+
S 60.7827 62.1562 54.1262
|
| 8 |
+
S 60.7524 62.1596 54.1328
|
| 9 |
+
S 60.6978 62.1100 54.1227
|
| 10 |
+
S 60.6601 62.1378 54.0792
|
| 11 |
+
S 60.6743 62.1739 54.0753
|
| 12 |
+
S 60.6593 62.1787 54.0487
|
| 13 |
+
S 60.6712 62.1641 53.9885
|
| 14 |
+
S 60.6004 62.1587 53.9289
|
| 15 |
+
S 60.5930 62.1014 53.8692
|
| 16 |
+
S 60.6016 62.0733 53.8324
|
| 17 |
+
S 60.6444 62.0824 53.8500
|
| 18 |
+
S 60.6670 62.1077 53.8615
|
| 19 |
+
S 60.7124 62.2102 53.8747
|
| 20 |
+
S 60.6923 62.2691 53.8978
|
| 21 |
+
S 60.7229 62.2918 53.8872
|
| 22 |
+
S 60.6492 62.3356 53.8119
|
| 23 |
+
S 60.6353 62.3660 53.8217
|
| 24 |
+
S 60.6323 62.3875 53.8104
|
| 25 |
+
S 60.5863 62.4397 53.8233
|
| 26 |
+
S 60.5650 62.4419 53.8454
|
| 27 |
+
S 60.5556 62.4217 53.8133
|
| 28 |
+
S 60.5361 62.4085 53.6928
|
| 29 |
+
S 60.5630 62.4283 53.6566
|
| 30 |
+
S 60.6047 62.4267 53.6164
|
| 31 |
+
S 60.6435 62.4795 53.6529
|
| 32 |
+
S 60.7187 62.5051 53.6831
|
| 33 |
+
S 60.8433 62.4799 53.6445
|
| 34 |
+
S 60.9093 62.4897 53.6327
|
| 35 |
+
S 60.8878 62.5060 53.6121
|
| 36 |
+
S 60.8751 62.5455 53.5928
|
| 37 |
+
S 60.7934 62.6333 53.5908
|
| 38 |
+
S 60.7515 62.6838 53.5261
|
| 39 |
+
S 60.7620 62.6503 53.3935
|
| 40 |
+
S 60.7262 62.6012 53.3421
|
| 41 |
+
S 60.6329 62.6164 53.3371
|
| 42 |
+
S 60.5243 62.5946 53.3967
|
| 43 |
+
S 60.4199 62.5866 53.4276
|
| 44 |
+
S 60.4441 62.5991 53.5035
|
| 45 |
+
S 60.4010 62.5910 53.5336
|
| 46 |
+
S 60.4467 62.6031 53.5114
|
| 47 |
+
S 60.4639 62.6286 53.4902
|
| 48 |
+
S 60.4408 62.6239 53.4826
|
| 49 |
+
S 60.4012 62.5669 53.4810
|
| 50 |
+
S 60.3878 62.5337 53.4440
|
| 51 |
+
S 60.4195 62.5410 53.3471
|
| 52 |
+
S 60.5065 62.5262 53.3295
|
| 53 |
+
S 60.5767 62.5267 53.3622
|
| 54 |
+
S 60.5604 62.6569 53.4007
|
| 55 |
+
S 60.4889 62.8079 53.4468
|
| 56 |
+
S 60.5057 63.0680 53.5673
|
| 57 |
+
S 60.5917 63.3067 53.6219
|
| 58 |
+
S 60.6650 63.5528 53.5736
|
| 59 |
+
S 60.7331 63.8393 53.4737
|
| 60 |
+
S 60.8889 64.0577 53.4199
|
| 61 |
+
S 61.0004 64.2421 53.3926
|
2xui_ligand_native_288/MCpath22.xyz
ADDED
|
@@ -0,0 +1,43 @@
|
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|
| 1 |
+
41
|
| 2 |
+
41
|
| 3 |
+
S 60.7162 62.0711 54.0647
|
| 4 |
+
S 60.7015 62.1747 54.0724
|
| 5 |
+
S 60.6988 62.2958 54.0758
|
| 6 |
+
S 60.7153 62.4229 54.0839
|
| 7 |
+
S 60.7749 62.5063 54.0923
|
| 8 |
+
S 60.8377 62.5225 54.0921
|
| 9 |
+
S 60.8540 62.4463 54.0367
|
| 10 |
+
S 60.7980 62.3603 53.9860
|
| 11 |
+
S 60.7139 62.2589 53.9896
|
| 12 |
+
S 60.6631 62.2039 53.9976
|
| 13 |
+
S 60.6165 62.2047 53.9445
|
| 14 |
+
S 60.6390 62.2523 53.9259
|
| 15 |
+
S 60.5922 62.2488 53.8521
|
| 16 |
+
S 60.5936 62.2637 53.7906
|
| 17 |
+
S 60.6039 62.2932 53.7181
|
| 18 |
+
S 60.6868 62.3228 53.6598
|
| 19 |
+
S 60.8013 62.3853 53.5696
|
| 20 |
+
S 60.8825 62.4860 53.5612
|
| 21 |
+
S 60.8962 62.6036 53.6255
|
| 22 |
+
S 60.8174 62.7059 53.7363
|
| 23 |
+
S 60.7359 62.7188 53.7178
|
| 24 |
+
S 60.6373 62.6290 53.7065
|
| 25 |
+
S 60.5131 62.5280 53.7671
|
| 26 |
+
S 60.4582 62.4574 53.7040
|
| 27 |
+
S 60.4236 62.3703 53.5486
|
| 28 |
+
S 60.4587 62.3832 53.4823
|
| 29 |
+
S 60.4944 62.4304 53.4842
|
| 30 |
+
S 60.5189 62.4904 53.4742
|
| 31 |
+
S 60.5292 62.5119 53.5412
|
| 32 |
+
S 60.5483 62.5615 53.5450
|
| 33 |
+
S 60.5932 62.6678 53.5480
|
| 34 |
+
S 60.6702 62.7681 53.5774
|
| 35 |
+
S 60.7272 62.9178 53.6168
|
| 36 |
+
S 60.7347 63.1319 53.6448
|
| 37 |
+
S 60.7364 63.3321 53.6968
|
| 38 |
+
S 60.8076 63.4962 53.8109
|
| 39 |
+
S 60.8245 63.6668 53.8488
|
| 40 |
+
S 60.8449 63.8274 53.7986
|
| 41 |
+
S 60.8681 63.8608 53.7990
|
| 42 |
+
S 60.9481 63.9217 53.8788
|
| 43 |
+
S 60.9965 64.0155 53.9446
|
2xui_ligand_native_288/MCpath23.xyz
ADDED
|
@@ -0,0 +1,75 @@
|
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
+
S 60.5926 62.1831 54.2877
|
| 4 |
+
S 60.6413 62.2105 54.2558
|
| 5 |
+
S 60.7278 62.2258 54.1968
|
| 6 |
+
S 60.8773 62.2165 54.1589
|
| 7 |
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S 60.9689 62.2250 54.1906
|
| 8 |
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S 60.9454 62.2580 54.2118
|
| 9 |
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S 60.8540 62.3115 54.2388
|
| 10 |
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S 60.7823 62.3181 54.2805
|
| 11 |
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S 60.6900 62.2947 54.2811
|
| 12 |
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S 60.5502 62.2575 54.2366
|
| 13 |
+
S 60.5636 62.2208 54.2435
|
| 14 |
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S 60.5770 62.2211 54.2894
|
| 15 |
+
S 60.5635 62.3017 54.3261
|
| 16 |
+
S 60.5530 62.3596 54.3487
|
| 17 |
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S 60.5700 62.4037 54.3319
|
| 18 |
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S 60.6274 62.3876 54.2994
|
| 19 |
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S 60.6747 62.3558 54.2979
|
| 20 |
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S 60.6832 62.3061 54.2728
|
| 21 |
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S 60.7386 62.2651 54.2777
|
| 22 |
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S 60.7357 62.3021 54.2991
|
| 23 |
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S 60.6856 62.4877 54.3332
|
| 24 |
+
S 60.7051 62.6280 54.3307
|
| 25 |
+
S 60.7053 62.6912 54.3289
|
| 26 |
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S 60.6468 62.6593 54.3286
|
| 27 |
+
S 60.4971 62.6157 54.3179
|
| 28 |
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S 60.4058 62.6498 54.2635
|
| 29 |
+
S 60.3242 62.6760 54.2184
|
| 30 |
+
S 60.3353 62.6230 54.3207
|
| 31 |
+
S 60.4575 62.5044 54.5154
|
| 32 |
+
S 60.5908 62.3567 54.6435
|
| 33 |
+
S 60.6401 62.3151 54.5982
|
| 34 |
+
S 60.6680 62.2838 54.4961
|
| 35 |
+
S 60.6540 62.2688 54.3948
|
| 36 |
+
S 60.6015 62.3181 54.2657
|
| 37 |
+
S 60.6842 62.3984 54.1751
|
| 38 |
+
S 60.7248 62.4991 54.1016
|
| 39 |
+
S 60.7154 62.5719 53.9692
|
| 40 |
+
S 60.7039 62.6323 53.7678
|
| 41 |
+
S 60.7185 62.7354 53.6495
|
| 42 |
+
S 60.7525 62.8786 53.6381
|
| 43 |
+
S 60.7469 63.0576 53.5593
|
| 44 |
+
S 60.7800 63.2658 53.4801
|
| 45 |
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S 60.8784 63.4737 53.3744
|
| 46 |
+
S 60.8793 63.7065 53.2658
|
| 47 |
+
S 60.7758 63.9494 53.1999
|
| 48 |
+
S 60.7064 64.0840 53.2820
|
| 49 |
+
S 60.7323 64.1128 53.3217
|
| 50 |
+
S 60.7891 64.1034 53.4062
|
| 51 |
+
S 60.8250 64.1341 53.5220
|
| 52 |
+
S 60.8518 64.1611 53.5966
|
| 53 |
+
S 60.8848 64.1476 53.5671
|
| 54 |
+
S 60.8901 64.1693 53.4901
|
| 55 |
+
S 60.8824 64.1781 53.3687
|
| 56 |
+
S 60.8035 64.1711 53.3628
|
| 57 |
+
S 60.7661 64.2349 53.4587
|
| 58 |
+
S 60.7597 64.2399 53.5059
|
| 59 |
+
S 60.7390 64.2977 53.5465
|
| 60 |
+
S 60.7178 64.3361 53.6078
|
| 61 |
+
S 60.7149 64.3149 53.6778
|
| 62 |
+
S 60.7730 64.2552 53.6977
|
| 63 |
+
S 60.7563 64.2573 53.6828
|
| 64 |
+
S 60.6796 64.3295 53.6085
|
| 65 |
+
S 60.5921 64.4397 53.4848
|
| 66 |
+
S 60.5740 64.4998 53.4195
|
| 67 |
+
S 60.5875 64.5583 53.3905
|
| 68 |
+
S 60.5604 64.5912 53.2836
|
| 69 |
+
S 60.5435 64.7163 53.2290
|
| 70 |
+
S 60.5517 64.7897 53.2136
|
| 71 |
+
S 60.6497 64.8265 53.2558
|
| 72 |
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S 60.7453 64.8599 53.3958
|
| 73 |
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S 60.7684 64.8569 53.4525
|
| 74 |
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S 60.8769 64.8745 53.4310
|
| 75 |
+
S 61.0150 64.9297 53.3257
|
2xui_ligand_native_288/MCpath24.xyz
ADDED
|
@@ -0,0 +1,27 @@
|
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|
| 1 |
+
25
|
| 2 |
+
25
|
| 3 |
+
S 60.6142 62.2425 53.9936
|
| 4 |
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S 60.6522 62.2081 54.0007
|
| 5 |
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S 60.6690 62.2002 54.0096
|
| 6 |
+
S 60.6651 62.2127 54.0194
|
| 7 |
+
S 60.6623 62.2003 54.0240
|
| 8 |
+
S 60.7070 62.1413 53.9875
|
| 9 |
+
S 60.7265 62.1582 53.9229
|
| 10 |
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S 60.7213 62.1944 53.8902
|
| 11 |
+
S 60.7527 62.1817 53.9181
|
| 12 |
+
S 60.7633 62.1436 53.8475
|
| 13 |
+
S 60.6951 62.1974 53.7923
|
| 14 |
+
S 60.6510 62.2652 53.7829
|
| 15 |
+
S 60.6729 62.2587 53.8040
|
| 16 |
+
S 60.7236 62.2459 53.8523
|
| 17 |
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S 60.7308 62.2254 53.8671
|
| 18 |
+
S 60.7273 62.2462 53.8882
|
| 19 |
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S 60.8217 62.2431 53.8740
|
| 20 |
+
S 60.9243 62.2417 53.7957
|
| 21 |
+
S 60.9559 62.3112 53.7291
|
| 22 |
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S 60.9099 62.4250 53.7208
|
| 23 |
+
S 60.9517 62.5520 53.7531
|
| 24 |
+
S 61.1015 62.6059 53.7959
|
| 25 |
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S 61.3109 62.6306 53.7639
|
| 26 |
+
S 61.5113 62.6913 53.6888
|
| 27 |
+
S 61.6846 62.8120 53.6978
|
2xui_ligand_native_288/MCpath25.xyz
ADDED
|
@@ -0,0 +1,28 @@
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|
|
|
|
| 1 |
+
26
|
| 2 |
+
26
|
| 3 |
+
S 60.9267 62.2228 54.1715
|
| 4 |
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S 60.9703 62.1532 54.1067
|
| 5 |
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S 61.0201 62.1050 54.0560
|
| 6 |
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S 61.0677 62.1712 54.0181
|
| 7 |
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S 61.0820 62.1922 53.9149
|
| 8 |
+
S 61.1052 62.1435 53.8384
|
| 9 |
+
S 61.0925 62.1747 53.8283
|
| 10 |
+
S 61.0466 62.2434 53.8704
|
| 11 |
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S 61.1145 62.3606 53.8648
|
| 12 |
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S 61.2461 62.4171 53.8794
|
| 13 |
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S 61.3420 62.4123 53.8505
|
| 14 |
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S 61.3104 62.3883 53.7981
|
| 15 |
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S 61.2816 62.4248 53.8253
|
| 16 |
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S 61.3223 62.4413 53.8135
|
| 17 |
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S 61.3961 62.4287 53.7669
|
| 18 |
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S 61.4098 62.3749 53.7422
|
| 19 |
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S 61.3760 62.3469 53.7442
|
| 20 |
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S 61.2361 62.3401 53.7425
|
| 21 |
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S 61.1300 62.3428 53.7362
|
| 22 |
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S 61.0450 62.3691 53.7103
|
| 23 |
+
S 61.0712 62.3780 53.6961
|
| 24 |
+
S 61.1692 62.4115 53.7843
|
| 25 |
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S 61.2963 62.4121 53.8022
|
| 26 |
+
S 61.4361 62.5173 53.7238
|
| 27 |
+
S 61.5597 62.6667 53.6149
|
| 28 |
+
S 61.6248 62.8505 53.5770
|
2xui_ligand_native_288/MCpath26.xyz
ADDED
|
@@ -0,0 +1,19 @@
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|
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|
| 1 |
+
17
|
| 2 |
+
17
|
| 3 |
+
S 60.9859 62.2404 54.0159
|
| 4 |
+
S 61.0788 62.3829 53.9929
|
| 5 |
+
S 61.1560 62.4668 53.9669
|
| 6 |
+
S 61.1477 62.5330 54.0294
|
| 7 |
+
S 61.1302 62.5666 54.0645
|
| 8 |
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S 61.1672 62.5209 54.0788
|
| 9 |
+
S 61.2346 62.5015 54.0843
|
| 10 |
+
S 61.2236 62.4622 54.0249
|
| 11 |
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S 61.2903 62.3840 53.9930
|
| 12 |
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S 61.2844 62.3308 53.9684
|
| 13 |
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S 61.2462 62.3676 53.9031
|
| 14 |
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S 61.2436 62.4994 53.8790
|
| 15 |
+
S 61.2626 62.6187 53.8554
|
| 16 |
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S 61.2792 62.6364 53.7874
|
| 17 |
+
S 61.3392 62.6630 53.7916
|
| 18 |
+
S 61.4194 62.7344 53.7330
|
| 19 |
+
S 61.5026 62.8534 53.6486
|
2xui_ligand_native_288/MCpath27.xyz
ADDED
|
@@ -0,0 +1,54 @@
|
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|
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|
| 1 |
+
52
|
| 2 |
+
52
|
| 3 |
+
S 60.6676 62.1297 54.1223
|
| 4 |
+
S 60.6713 62.1892 54.1403
|
| 5 |
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S 60.7042 62.2607 54.1185
|
| 6 |
+
S 60.7323 62.2474 54.1065
|
| 7 |
+
S 60.6989 62.1831 54.1244
|
| 8 |
+
S 60.7210 62.1618 54.2037
|
| 9 |
+
S 60.8082 62.2193 54.2906
|
| 10 |
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S 60.8275 62.2679 54.3428
|
| 11 |
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S 60.8232 62.2926 54.2830
|
| 12 |
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S 60.8408 62.3532 54.2245
|
| 13 |
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S 60.8079 62.4286 54.1927
|
| 14 |
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S 60.8016 62.4435 54.2266
|
| 15 |
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S 60.7779 62.4171 54.2952
|
| 16 |
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S 60.7313 62.4473 54.2965
|
| 17 |
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S 60.6464 62.4612 54.3167
|
| 18 |
+
S 60.5899 62.3485 54.3822
|
| 19 |
+
S 60.5747 62.2182 54.4490
|
| 20 |
+
S 60.5638 62.1405 54.4822
|
| 21 |
+
S 60.4951 62.1514 54.5087
|
| 22 |
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S 60.4656 62.1465 54.4619
|
| 23 |
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S 60.4447 62.2452 54.3671
|
| 24 |
+
S 60.4616 62.3737 54.3708
|
| 25 |
+
S 60.5550 62.4142 54.4220
|
| 26 |
+
S 60.7087 62.4416 54.4290
|
| 27 |
+
S 60.8140 62.4699 54.3478
|
| 28 |
+
S 60.8041 62.4465 54.2702
|
| 29 |
+
S 60.7664 62.4815 54.2512
|
| 30 |
+
S 60.6708 62.5665 54.1940
|
| 31 |
+
S 60.6515 62.6009 54.1563
|
| 32 |
+
S 60.6038 62.5771 54.1468
|
| 33 |
+
S 60.4883 62.5139 54.2172
|
| 34 |
+
S 60.3819 62.4525 54.2818
|
| 35 |
+
S 60.3315 62.3876 54.3402
|
| 36 |
+
S 60.3740 62.4065 54.3722
|
| 37 |
+
S 60.4011 62.4225 54.4546
|
| 38 |
+
S 60.4238 62.3508 54.5232
|
| 39 |
+
S 60.5343 62.2404 54.5304
|
| 40 |
+
S 60.5983 62.2268 54.5614
|
| 41 |
+
S 60.5936 62.2718 54.5231
|
| 42 |
+
S 60.5884 62.3955 54.4977
|
| 43 |
+
S 60.6116 62.5145 54.5285
|
| 44 |
+
S 60.6320 62.5669 54.5608
|
| 45 |
+
S 60.6270 62.6686 54.6606
|
| 46 |
+
S 60.6098 62.7623 54.8035
|
| 47 |
+
S 60.6077 62.8624 54.8932
|
| 48 |
+
S 60.6134 63.0377 54.9088
|
| 49 |
+
S 60.6516 63.3075 54.8331
|
| 50 |
+
S 60.7496 63.5268 54.7160
|
| 51 |
+
S 60.8800 63.7545 54.5550
|
| 52 |
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S 60.9689 63.9317 54.3549
|
| 53 |
+
S 61.0598 64.0719 54.1433
|
| 54 |
+
S 61.0494 64.1255 53.9493
|
2xui_ligand_native_288/MCpath28.xyz
ADDED
|
@@ -0,0 +1,61 @@
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|
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|
| 1 |
+
59
|
| 2 |
+
59
|
| 3 |
+
S 60.8671 62.2682 54.1090
|
| 4 |
+
S 60.8916 62.2468 54.1683
|
| 5 |
+
S 60.8917 62.2722 54.1684
|
| 6 |
+
S 60.8993 62.3210 54.1650
|
| 7 |
+
S 60.8910 62.3537 54.1303
|
| 8 |
+
S 60.8963 62.3296 54.1344
|
| 9 |
+
S 60.9301 62.3009 54.1392
|
| 10 |
+
S 60.9268 62.2837 54.1863
|
| 11 |
+
S 60.9469 62.2739 54.1586
|
| 12 |
+
S 60.8791 62.3033 54.1248
|
| 13 |
+
S 60.7628 62.3470 54.1373
|
| 14 |
+
S 60.7031 62.3379 54.2221
|
| 15 |
+
S 60.6480 62.3108 54.2912
|
| 16 |
+
S 60.5766 62.2758 54.3449
|
| 17 |
+
S 60.5899 62.2013 54.3862
|
| 18 |
+
S 60.6694 62.1753 54.4363
|
| 19 |
+
S 60.7206 62.1494 54.4572
|
| 20 |
+
S 60.7021 62.1888 54.4869
|
| 21 |
+
S 60.6840 62.2998 54.5080
|
| 22 |
+
S 60.6731 62.3334 54.5188
|
| 23 |
+
S 60.7033 62.3513 54.5079
|
| 24 |
+
S 60.6560 62.3204 54.4010
|
| 25 |
+
S 60.6047 62.3468 54.3471
|
| 26 |
+
S 60.5878 62.3270 54.3373
|
| 27 |
+
S 60.6215 62.4113 54.3533
|
| 28 |
+
S 60.6482 62.4843 54.3090
|
| 29 |
+
S 60.6955 62.4751 54.2985
|
| 30 |
+
S 60.7152 62.4709 54.2796
|
| 31 |
+
S 60.6552 62.4296 54.2566
|
| 32 |
+
S 60.6190 62.4201 54.3369
|
| 33 |
+
S 60.5712 62.4317 54.3924
|
| 34 |
+
S 60.5609 62.4930 54.4466
|
| 35 |
+
S 60.5497 62.4995 54.4800
|
| 36 |
+
S 60.5874 62.4598 54.5360
|
| 37 |
+
S 60.6038 62.3976 54.5641
|
| 38 |
+
S 60.6069 62.3558 54.6190
|
| 39 |
+
S 60.5523 62.3888 54.6046
|
| 40 |
+
S 60.4771 62.4297 54.5046
|
| 41 |
+
S 60.3718 62.5153 54.4233
|
| 42 |
+
S 60.2980 62.5663 54.4121
|
| 43 |
+
S 60.2742 62.5704 54.4898
|
| 44 |
+
S 60.2883 62.5143 54.6289
|
| 45 |
+
S 60.3078 62.4857 54.7656
|
| 46 |
+
S 60.3193 62.5247 54.8140
|
| 47 |
+
S 60.3885 62.5803 54.7295
|
| 48 |
+
S 60.4393 62.6475 54.6073
|
| 49 |
+
S 60.5009 62.7079 54.5380
|
| 50 |
+
S 60.5711 62.7365 54.5266
|
| 51 |
+
S 60.6216 62.7385 54.5321
|
| 52 |
+
S 60.6167 62.7141 54.4959
|
| 53 |
+
S 60.5526 62.7587 54.5092
|
| 54 |
+
S 60.4077 62.8230 54.5523
|
| 55 |
+
S 60.3248 63.0318 54.5627
|
| 56 |
+
S 60.3337 63.3221 54.5146
|
| 57 |
+
S 60.4222 63.5580 54.4787
|
| 58 |
+
S 60.5522 63.7499 54.4146
|
| 59 |
+
S 60.7696 63.9028 54.3630
|
| 60 |
+
S 60.9604 63.9869 54.2976
|
| 61 |
+
S 61.1752 64.0291 54.1074
|
2xui_ligand_native_288/MCpath29.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
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| 2 |
+
34
|
| 3 |
+
S 61.0093 62.2931 53.9813
|
| 4 |
+
S 61.0813 62.2506 54.0004
|
| 5 |
+
S 61.0986 62.2425 53.9952
|
| 6 |
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S 61.1146 62.2475 53.9938
|
| 7 |
+
S 61.1329 62.1800 54.0077
|
| 8 |
+
S 61.1523 62.0932 53.9993
|
| 9 |
+
S 61.1555 62.0801 53.9317
|
| 10 |
+
S 61.1551 62.1151 53.9092
|
| 11 |
+
S 61.1541 62.1129 53.8832
|
| 12 |
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S 61.1215 62.1711 53.8245
|
| 13 |
+
S 61.0796 62.2682 53.7688
|
| 14 |
+
S 61.0693 62.3154 53.7920
|
| 15 |
+
S 61.1263 62.4271 53.8180
|
| 16 |
+
S 61.2380 62.5140 53.7700
|
| 17 |
+
S 61.2946 62.5400 53.6582
|
| 18 |
+
S 61.3179 62.6052 53.5507
|
| 19 |
+
S 61.2834 62.6460 53.5553
|
| 20 |
+
S 61.2629 62.6431 53.5980
|
| 21 |
+
S 61.2929 62.6308 53.5940
|
| 22 |
+
S 61.3475 62.5592 53.5946
|
| 23 |
+
S 61.3829 62.5514 53.6537
|
| 24 |
+
S 61.3595 62.5304 53.7042
|
| 25 |
+
S 61.3613 62.5000 53.7977
|
| 26 |
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S 61.3809 62.4790 53.8536
|
| 27 |
+
S 61.3998 62.4655 53.7907
|
| 28 |
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S 61.4997 62.5009 53.6886
|
| 29 |
+
S 61.5400 62.5045 53.6223
|
| 30 |
+
S 61.5287 62.5139 53.7230
|
| 31 |
+
S 61.5098 62.5106 53.7600
|
| 32 |
+
S 61.5174 62.5570 53.7000
|
| 33 |
+
S 61.6240 62.5826 53.6313
|
| 34 |
+
S 61.7703 62.5892 53.5983
|
| 35 |
+
S 61.9145 62.6146 53.5990
|
| 36 |
+
S 62.0499 62.7174 53.6365
|
2xui_ligand_native_288/MCpath3.xyz
ADDED
|
@@ -0,0 +1,66 @@
|
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|
| 1 |
+
64
|
| 2 |
+
64
|
| 3 |
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S 61.0777 62.3476 54.2474
|
| 4 |
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S 61.0250 62.3430 54.1365
|
| 5 |
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S 60.9358 62.2751 54.0575
|
| 6 |
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S 60.8897 62.2347 54.0022
|
| 7 |
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S 60.8102 62.2220 54.0051
|
| 8 |
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S 60.7131 62.2065 54.0366
|
| 9 |
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S 60.6451 62.2190 54.1120
|
| 10 |
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S 60.6509 62.3117 54.1516
|
| 11 |
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S 60.7255 62.3752 54.1994
|
| 12 |
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S 60.8168 62.4370 54.2470
|
| 13 |
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S 60.8448 62.5188 54.2345
|
| 14 |
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S 60.8503 62.5509 54.2367
|
| 15 |
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S 60.7912 62.5569 54.2458
|
| 16 |
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S 60.7420 62.5397 54.2868
|
| 17 |
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S 60.7637 62.5057 54.2958
|
| 18 |
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S 60.7664 62.4620 54.2605
|
| 19 |
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S 60.6778 62.3976 54.2286
|
| 20 |
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S 60.6131 62.4025 54.2610
|
| 21 |
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S 60.5121 62.3749 54.2875
|
| 22 |
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S 60.4728 62.3116 54.3196
|
| 23 |
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S 60.4755 62.2425 54.3600
|
| 24 |
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S 60.4787 62.2491 54.3998
|
| 25 |
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S 60.4107 62.3036 54.3868
|
| 26 |
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S 60.4384 62.3881 54.3657
|
| 27 |
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S 60.5165 62.4891 54.2682
|
| 28 |
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S 60.6310 62.5060 54.2288
|
| 29 |
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S 60.7450 62.5653 54.2504
|
| 30 |
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S 60.7208 62.5134 54.1915
|
| 31 |
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S 60.6727 62.4610 54.1587
|
| 32 |
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S 60.5923 62.4369 54.1969
|
| 33 |
+
S 60.5131 62.4329 54.2808
|
| 34 |
+
S 60.5294 62.4717 54.3349
|
| 35 |
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S 60.5768 62.5091 54.3436
|
| 36 |
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S 60.5597 62.5318 54.4145
|
| 37 |
+
S 60.4960 62.5060 54.4809
|
| 38 |
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S 60.3960 62.5199 54.5010
|
| 39 |
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S 60.3226 62.5295 54.4552
|
| 40 |
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S 60.3011 62.5580 54.3876
|
| 41 |
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S 60.2928 62.6547 54.3591
|
| 42 |
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S 60.3600 62.7086 54.3512
|
| 43 |
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S 60.3781 62.6219 54.3858
|
| 44 |
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S 60.4417 62.5418 54.4762
|
| 45 |
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S 60.4365 62.5835 54.5854
|
| 46 |
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S 60.4243 62.6462 54.6193
|
| 47 |
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S 60.3195 62.6335 54.7024
|
| 48 |
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S 60.3329 62.6071 54.7718
|
| 49 |
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S 60.4207 62.5954 54.8125
|
| 50 |
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S 60.4501 62.6443 54.7993
|
| 51 |
+
S 60.4343 62.6659 54.7459
|
| 52 |
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S 60.4193 62.6760 54.7131
|
| 53 |
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S 60.4363 62.6883 54.6836
|
| 54 |
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S 60.4899 62.6871 54.6312
|
| 55 |
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S 60.5206 62.6532 54.5453
|
| 56 |
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S 60.4417 62.6555 54.4419
|
| 57 |
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S 60.3830 62.7379 54.4573
|
| 58 |
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S 60.3947 62.8414 54.5200
|
| 59 |
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S 60.3956 63.0961 54.4905
|
| 60 |
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S 60.4244 63.4011 54.4678
|
| 61 |
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S 60.4550 63.6733 54.3959
|
| 62 |
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S 60.5202 63.8608 54.3479
|
| 63 |
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S 60.6619 63.9371 54.2831
|
| 64 |
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S 60.8382 63.9836 54.1881
|
| 65 |
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S 60.9499 63.9854 54.0633
|
| 66 |
+
S 61.0964 63.9965 53.9440
|
2xui_ligand_native_288/MCpath30.xyz
ADDED
|
@@ -0,0 +1,236 @@
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|
| 1 |
+
234
|
| 2 |
+
234
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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S 61.2971 62.5934 53.7506
|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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S 61.3212 62.7452 53.6735
|
| 18 |
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S 61.2290 62.7059 53.7478
|
| 19 |
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S 61.1806 62.6574 53.7386
|
| 20 |
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S 61.0822 62.6070 53.7197
|
| 21 |
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S 61.0500 62.5745 53.6953
|
| 22 |
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S 61.0585 62.5698 53.6638
|
| 23 |
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S 61.0845 62.5466 53.6921
|
| 24 |
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S 61.1625 62.5629 53.7689
|
| 25 |
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S 61.2556 62.5539 53.8524
|
| 26 |
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S 61.2887 62.5742 53.8964
|
| 27 |
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S 61.3819 62.5777 53.9815
|
| 28 |
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S 61.4586 62.5254 54.0218
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 61.8031 62.5167 53.9187
|
| 33 |
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S 61.7304 62.4999 53.7871
|
| 34 |
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S 61.6648 62.6263 53.6719
|
| 35 |
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|
| 36 |
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|
| 37 |
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S 61.4897 62.7164 53.5732
|
| 38 |
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|
| 39 |
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|
| 40 |
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S 61.4863 62.6148 53.5808
|
| 41 |
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S 61.4549 62.5623 53.5192
|
| 42 |
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S 61.4504 62.5116 53.4919
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| 43 |
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S 61.4105 62.4501 53.4968
|
| 44 |
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S 61.4528 62.3964 53.4513
|
| 45 |
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|
| 46 |
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S 61.5986 62.3752 53.3925
|
| 47 |
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S 61.6812 62.4484 53.4768
|
| 48 |
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S 61.7337 62.4894 53.5549
|
| 49 |
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S 61.7648 62.5232 53.5464
|
| 50 |
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S 61.8024 62.5513 53.5076
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| 51 |
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S 61.8228 62.5622 53.4939
|
| 52 |
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S 61.8373 62.5810 53.4197
|
| 53 |
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S 61.8336 62.6400 53.3250
|
| 54 |
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S 61.8279 62.6985 53.2836
|
| 55 |
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S 61.7568 62.7306 53.2922
|
| 56 |
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S 61.6868 62.7028 53.3692
|
| 57 |
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S 61.6354 62.6274 53.5059
|
| 58 |
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S 61.4774 62.5147 53.5992
|
| 59 |
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S 61.3643 62.4540 53.6975
|
| 60 |
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S 61.2304 62.4824 53.6559
|
| 61 |
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S 61.1123 62.5308 53.5209
|
| 62 |
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S 60.9884 62.5459 53.4255
|
| 63 |
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S 60.7062 62.5822 53.4131
|
| 64 |
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S 60.2505 62.6295 53.4825
|
| 65 |
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S 59.8479 62.6217 53.5810
|
| 66 |
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S 59.5049 62.5507 53.6800
|
| 67 |
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S 59.2499 62.4865 53.7517
|
| 68 |
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S 59.0407 62.5132 53.8835
|
| 69 |
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S 58.8750 62.5333 53.9965
|
| 70 |
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S 58.8210 62.4865 54.0422
|
| 71 |
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S 58.8517 62.4755 54.0142
|
| 72 |
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S 58.9922 62.3835 54.0041
|
| 73 |
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S 59.1054 62.3220 54.0218
|
| 74 |
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S 59.2363 62.2754 54.0610
|
| 75 |
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S 59.3485 62.2289 54.0444
|
| 76 |
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| 77 |
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| 78 |
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| 93 |
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| 103 |
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| 128 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 150 |
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| 158 |
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| 159 |
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| 160 |
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| 163 |
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| 164 |
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| 168 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 179 |
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| 180 |
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| 182 |
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| 183 |
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| 185 |
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| 186 |
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|
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| 188 |
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|
| 189 |
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| 190 |
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| 191 |
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|
| 192 |
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| 193 |
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| 194 |
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|
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| 196 |
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| 199 |
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| 200 |
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|
| 201 |
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| 202 |
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|
| 203 |
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|
| 204 |
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|
| 205 |
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| 206 |
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|
| 207 |
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S 59.4925 62.4140 53.4640
|
| 208 |
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|
| 209 |
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|
| 210 |
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|
| 211 |
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S 59.4832 62.5518 53.2747
|
| 212 |
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|
| 213 |
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S 59.3723 62.6480 52.8990
|
| 214 |
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|
| 215 |
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|
| 216 |
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|
| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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| 221 |
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| 222 |
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|
| 223 |
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|
| 224 |
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|
| 225 |
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|
| 226 |
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|
| 227 |
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|
| 228 |
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|
| 229 |
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|
| 230 |
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|
| 231 |
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|
| 232 |
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|
| 233 |
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|
| 234 |
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|
| 235 |
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|
| 236 |
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2xui_ligand_native_288/MCpath31.xyz
ADDED
|
@@ -0,0 +1,38 @@
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+
36
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| 2 |
+
36
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| 3 |
+
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 60.6910 62.4513 54.2588
|
| 19 |
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S 60.7460 62.5340 54.3528
|
| 20 |
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S 60.7947 62.5437 54.3554
|
| 21 |
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S 60.8442 62.5587 54.2792
|
| 22 |
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S 60.8349 62.6330 54.2196
|
| 23 |
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S 60.7659 62.6418 54.1772
|
| 24 |
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S 60.7591 62.6124 54.2251
|
| 25 |
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S 60.7844 62.6224 54.3390
|
| 26 |
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S 60.8877 62.5884 54.4260
|
| 27 |
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S 60.9604 62.5824 54.4268
|
| 28 |
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S 60.9696 62.5847 54.3848
|
| 29 |
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S 61.0840 62.5443 54.3559
|
| 30 |
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|
| 31 |
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S 61.5564 62.5411 54.3217
|
| 32 |
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S 61.7243 62.5747 54.3513
|
| 33 |
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S 61.8778 62.7027 54.3953
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
+
S 61.9080 63.5907 54.1134
|
2xui_ligand_native_288/MCpath32.xyz
ADDED
|
@@ -0,0 +1,59 @@
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|
| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
+
S 61.0913 62.2821 54.3690
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 61.4913 62.3011 53.9313
|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 61.6115 62.5688 53.8483
|
| 24 |
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S 61.5354 62.6249 53.8581
|
| 25 |
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S 61.4998 62.5199 53.8029
|
| 26 |
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S 61.4824 62.4624 53.7277
|
| 27 |
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S 61.4473 62.5451 53.6791
|
| 28 |
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S 61.4008 62.5891 53.6932
|
| 29 |
+
S 61.3640 62.5842 53.7044
|
| 30 |
+
S 61.3801 62.5497 53.6863
|
| 31 |
+
S 61.3926 62.5323 53.5948
|
| 32 |
+
S 61.3890 62.4859 53.4716
|
| 33 |
+
S 61.4392 62.4195 53.3860
|
| 34 |
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S 61.4018 62.3660 53.3686
|
| 35 |
+
S 61.4141 62.3604 53.4526
|
| 36 |
+
S 61.4362 62.3550 53.5902
|
| 37 |
+
S 61.4625 62.3745 53.6697
|
| 38 |
+
S 61.5311 62.3954 53.6581
|
| 39 |
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S 61.5645 62.4739 53.5667
|
| 40 |
+
S 61.5301 62.5150 53.5359
|
| 41 |
+
S 61.4674 62.4880 53.4880
|
| 42 |
+
S 61.3983 62.4901 53.4531
|
| 43 |
+
S 61.3372 62.5202 53.3769
|
| 44 |
+
S 61.2902 62.6058 53.2673
|
| 45 |
+
S 61.2782 62.5953 53.2760
|
| 46 |
+
S 61.2678 62.5184 53.3111
|
| 47 |
+
S 61.2766 62.4922 53.3174
|
| 48 |
+
S 61.3886 62.4138 53.3973
|
| 49 |
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S 61.4259 62.3483 53.4524
|
| 50 |
+
S 61.3785 62.3421 53.4664
|
| 51 |
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S 61.4162 62.3776 53.4245
|
| 52 |
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S 61.4275 62.4454 53.3586
|
| 53 |
+
S 61.4492 62.4585 53.3108
|
| 54 |
+
S 61.5041 62.4366 53.3056
|
| 55 |
+
S 61.6353 62.4189 53.3062
|
| 56 |
+
S 61.7343 62.4276 53.2936
|
| 57 |
+
S 61.7513 62.5172 53.2278
|
| 58 |
+
S 61.6859 62.6475 53.1687
|
| 59 |
+
S 61.5809 62.7597 53.1240
|
2xui_ligand_native_288/MCpath33.xyz
ADDED
|
@@ -0,0 +1,38 @@
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| 1 |
+
36
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| 2 |
+
36
|
| 3 |
+
S 60.8998 62.3404 54.0989
|
| 4 |
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S 60.9282 62.3066 54.0301
|
| 5 |
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|
| 6 |
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S 61.0414 62.3024 53.9798
|
| 7 |
+
S 61.0706 62.3387 53.9412
|
| 8 |
+
S 61.1176 62.4178 53.8890
|
| 9 |
+
S 61.1445 62.4388 53.8664
|
| 10 |
+
S 61.1678 62.4149 53.8351
|
| 11 |
+
S 61.1979 62.4295 53.7940
|
| 12 |
+
S 61.2470 62.4524 53.7400
|
| 13 |
+
S 61.2511 62.4701 53.7631
|
| 14 |
+
S 61.2723 62.5046 53.8575
|
| 15 |
+
S 61.2849 62.5459 53.8830
|
| 16 |
+
S 61.2591 62.5908 53.9364
|
| 17 |
+
S 61.3408 62.5454 54.0262
|
| 18 |
+
S 61.3858 62.4965 54.0141
|
| 19 |
+
S 61.3915 62.4283 53.9419
|
| 20 |
+
S 61.3831 62.3841 53.8175
|
| 21 |
+
S 61.4065 62.3149 53.7055
|
| 22 |
+
S 61.4554 62.2804 53.7069
|
| 23 |
+
S 61.4693 62.2543 53.7565
|
| 24 |
+
S 61.4767 62.2741 53.7387
|
| 25 |
+
S 61.4765 62.2918 53.6812
|
| 26 |
+
S 61.4495 62.3465 53.5923
|
| 27 |
+
S 61.4592 62.4237 53.5328
|
| 28 |
+
S 61.5033 62.5116 53.5331
|
| 29 |
+
S 61.5557 62.5988 53.5680
|
| 30 |
+
S 61.5570 62.6499 53.6034
|
| 31 |
+
S 61.5585 62.6915 53.6514
|
| 32 |
+
S 61.5569 62.7017 53.6577
|
| 33 |
+
S 61.5938 62.7501 53.5589
|
| 34 |
+
S 61.6679 62.7661 53.4515
|
| 35 |
+
S 61.7624 62.6772 53.3442
|
| 36 |
+
S 61.8585 62.6708 53.3259
|
| 37 |
+
S 61.8832 62.7452 53.3875
|
| 38 |
+
S 61.7896 62.9470 53.5115
|
2xui_ligand_native_288/MCpath34.xyz
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
+
66
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| 2 |
+
66
|
| 3 |
+
S 60.7779 62.1942 54.2306
|
| 4 |
+
S 60.8369 62.1767 54.1510
|
| 5 |
+
S 60.8836 62.2066 54.1276
|
| 6 |
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S 60.9001 62.2599 54.1724
|
| 7 |
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S 60.9095 62.2873 54.2567
|
| 8 |
+
S 60.9320 62.2385 54.1973
|
| 9 |
+
S 60.9389 62.1644 54.0882
|
| 10 |
+
S 60.8807 62.1447 54.0305
|
| 11 |
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S 60.8130 62.1799 54.0259
|
| 12 |
+
S 60.7265 62.2453 54.0271
|
| 13 |
+
S 60.6977 62.3015 53.9877
|
| 14 |
+
S 60.6964 62.3417 53.9478
|
| 15 |
+
S 60.6694 62.4000 53.8874
|
| 16 |
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S 60.5923 62.4790 53.8185
|
| 17 |
+
S 60.5485 62.5141 53.7187
|
| 18 |
+
S 60.5520 62.5443 53.6776
|
| 19 |
+
S 60.5867 62.5559 53.7735
|
| 20 |
+
S 60.7201 62.5572 53.8475
|
| 21 |
+
S 60.7353 62.5338 53.8283
|
| 22 |
+
S 60.7234 62.5178 53.7652
|
| 23 |
+
S 60.7129 62.5058 53.7572
|
| 24 |
+
S 60.6399 62.4396 53.7660
|
| 25 |
+
S 60.5858 62.3392 53.7581
|
| 26 |
+
S 60.5738 62.2439 53.7679
|
| 27 |
+
S 60.5771 62.1891 53.8156
|
| 28 |
+
S 60.5649 62.1560 53.8447
|
| 29 |
+
S 60.5901 62.1272 53.8438
|
| 30 |
+
S 60.6189 62.1145 53.8199
|
| 31 |
+
S 60.5805 62.1538 53.7967
|
| 32 |
+
S 60.4903 62.2241 53.7769
|
| 33 |
+
S 60.4969 62.2844 53.6715
|
| 34 |
+
S 60.5070 62.2599 53.5352
|
| 35 |
+
S 60.5236 62.3401 53.5111
|
| 36 |
+
S 60.5244 62.4886 53.5449
|
| 37 |
+
S 60.5076 62.6243 53.5442
|
| 38 |
+
S 60.5411 62.7001 53.6109
|
| 39 |
+
S 60.5800 62.7254 53.6919
|
| 40 |
+
S 60.6410 62.6840 53.7032
|
| 41 |
+
S 60.6756 62.6324 53.7490
|
| 42 |
+
S 60.7136 62.5363 53.7839
|
| 43 |
+
S 60.7272 62.4532 53.8019
|
| 44 |
+
S 60.6926 62.4536 53.7373
|
| 45 |
+
S 60.6695 62.4279 53.6497
|
| 46 |
+
S 60.6605 62.4508 53.5779
|
| 47 |
+
S 60.6847 62.5317 53.4866
|
| 48 |
+
S 60.6861 62.5776 53.3654
|
| 49 |
+
S 60.6316 62.6063 53.3179
|
| 50 |
+
S 60.6079 62.6164 53.2402
|
| 51 |
+
S 60.6301 62.6825 53.1851
|
| 52 |
+
S 60.6614 62.7975 53.2374
|
| 53 |
+
S 60.6955 63.0292 53.3702
|
| 54 |
+
S 60.7339 63.3436 53.4205
|
| 55 |
+
S 60.8221 63.6336 53.4646
|
| 56 |
+
S 60.9081 63.8606 53.4023
|
| 57 |
+
S 60.9186 64.0071 53.3805
|
| 58 |
+
S 60.9227 64.0857 53.4745
|
| 59 |
+
S 60.8706 64.1680 53.5207
|
| 60 |
+
S 60.7634 64.1998 53.5037
|
| 61 |
+
S 60.6633 64.2002 53.4623
|
| 62 |
+
S 60.6188 64.3016 53.4326
|
| 63 |
+
S 60.5737 64.4628 53.3221
|
| 64 |
+
S 60.6401 64.6817 53.2278
|
| 65 |
+
S 60.7178 64.8787 53.2673
|
| 66 |
+
S 60.8162 64.9463 53.3388
|
| 67 |
+
S 60.8787 64.9054 53.3537
|
| 68 |
+
S 60.9707 64.8049 53.3945
|
2xui_ligand_native_288/MCpath35.xyz
ADDED
|
@@ -0,0 +1,46 @@
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|
| 1 |
+
44
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| 2 |
+
44
|
| 3 |
+
S 60.8375 62.2047 54.2753
|
| 4 |
+
S 60.8538 62.1850 54.2574
|
| 5 |
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S 60.8479 62.2055 54.2200
|
| 6 |
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S 60.8327 62.2403 54.2302
|
| 7 |
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S 60.7697 62.1696 54.2491
|
| 8 |
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S 60.7290 62.1143 54.2499
|
| 9 |
+
S 60.7238 62.0830 54.2022
|
| 10 |
+
S 60.7725 62.1134 54.2069
|
| 11 |
+
S 60.8631 62.1735 54.2474
|
| 12 |
+
S 60.8300 62.2255 54.2475
|
| 13 |
+
S 60.8940 62.3004 54.2779
|
| 14 |
+
S 60.9481 62.3668 54.2617
|
| 15 |
+
S 60.9578 62.4845 54.3105
|
| 16 |
+
S 60.9084 62.6078 54.3642
|
| 17 |
+
S 60.8604 62.6241 54.3528
|
| 18 |
+
S 60.8083 62.5416 54.3039
|
| 19 |
+
S 60.7382 62.4439 54.2115
|
| 20 |
+
S 60.6891 62.4038 54.1822
|
| 21 |
+
S 60.6322 62.3464 54.1792
|
| 22 |
+
S 60.6256 62.3076 54.1744
|
| 23 |
+
S 60.6251 62.2973 54.2127
|
| 24 |
+
S 60.5811 62.2827 54.2565
|
| 25 |
+
S 60.5770 62.2607 54.3354
|
| 26 |
+
S 60.5790 62.3055 54.4438
|
| 27 |
+
S 60.5524 62.3956 54.5029
|
| 28 |
+
S 60.5704 62.4285 54.4647
|
| 29 |
+
S 60.5775 62.5345 54.4311
|
| 30 |
+
S 60.5585 62.6152 54.3960
|
| 31 |
+
S 60.4652 62.6447 54.3709
|
| 32 |
+
S 60.4120 62.6865 54.3453
|
| 33 |
+
S 60.4681 62.6544 54.2633
|
| 34 |
+
S 60.5018 62.6013 54.2298
|
| 35 |
+
S 60.5118 62.6188 54.2557
|
| 36 |
+
S 60.5317 62.7031 54.2093
|
| 37 |
+
S 60.5769 62.7584 54.2170
|
| 38 |
+
S 60.6058 62.7463 54.3079
|
| 39 |
+
S 60.6139 62.7411 54.3653
|
| 40 |
+
S 60.5471 62.7334 54.3919
|
| 41 |
+
S 60.5254 62.7656 54.4152
|
| 42 |
+
S 60.5400 62.8716 54.4124
|
| 43 |
+
S 60.6768 63.1002 54.3585
|
| 44 |
+
S 60.7989 63.3552 54.2670
|
| 45 |
+
S 60.9136 63.6038 54.1835
|
| 46 |
+
S 60.9972 63.8332 54.0756
|
2xui_ligand_native_288/MCpath36.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
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| 2 |
+
50
|
| 3 |
+
S 60.8519 62.1143 54.3265
|
| 4 |
+
S 60.9051 62.1478 54.2452
|
| 5 |
+
S 60.9109 62.1838 54.1614
|
| 6 |
+
S 60.8830 62.2778 54.0825
|
| 7 |
+
S 60.8467 62.3380 54.0759
|
| 8 |
+
S 60.8025 62.3356 54.0659
|
| 9 |
+
S 60.8282 62.3203 54.0397
|
| 10 |
+
S 60.8793 62.3398 54.0327
|
| 11 |
+
S 60.8561 62.3575 54.0537
|
| 12 |
+
S 60.8168 62.3664 54.0620
|
| 13 |
+
S 60.7691 62.3419 54.0833
|
| 14 |
+
S 60.7010 62.3192 54.0547
|
| 15 |
+
S 60.6611 62.3028 54.0827
|
| 16 |
+
S 60.6916 62.3187 54.0698
|
| 17 |
+
S 60.7372 62.2733 53.9957
|
| 18 |
+
S 60.7678 62.2797 53.9308
|
| 19 |
+
S 60.7463 62.3266 53.8370
|
| 20 |
+
S 60.7142 62.3137 53.7959
|
| 21 |
+
S 60.6972 62.3058 53.7582
|
| 22 |
+
S 60.6954 62.3754 53.7496
|
| 23 |
+
S 60.7336 62.4010 53.7902
|
| 24 |
+
S 60.7331 62.3725 53.8419
|
| 25 |
+
S 60.7221 62.3451 53.8338
|
| 26 |
+
S 60.6725 62.3656 53.8067
|
| 27 |
+
S 60.6436 62.4004 53.7728
|
| 28 |
+
S 60.6261 62.4065 53.7657
|
| 29 |
+
S 60.6029 62.4568 53.7278
|
| 30 |
+
S 60.5981 62.5074 53.7171
|
| 31 |
+
S 60.6195 62.5473 53.7116
|
| 32 |
+
S 60.6952 62.6124 53.7166
|
| 33 |
+
S 60.7708 62.6613 53.7421
|
| 34 |
+
S 60.8370 62.6201 53.7700
|
| 35 |
+
S 60.8770 62.6069 53.7526
|
| 36 |
+
S 60.9001 62.5682 53.6914
|
| 37 |
+
S 60.8896 62.4618 53.5905
|
| 38 |
+
S 60.8483 62.4187 53.5343
|
| 39 |
+
S 60.8096 62.4654 53.5335
|
| 40 |
+
S 60.7709 62.4895 53.5649
|
| 41 |
+
S 60.7372 62.4909 53.5753
|
| 42 |
+
S 60.6957 62.4273 53.5348
|
| 43 |
+
S 60.6399 62.4338 53.5593
|
| 44 |
+
S 60.5689 62.4057 53.5525
|
| 45 |
+
S 60.5573 62.4589 53.5710
|
| 46 |
+
S 60.5313 62.5306 53.6302
|
| 47 |
+
S 60.4750 62.5820 53.7183
|
| 48 |
+
S 60.4258 62.6589 53.7512
|
| 49 |
+
S 60.4987 62.6817 53.7252
|
| 50 |
+
S 60.6328 62.7381 53.6895
|
| 51 |
+
S 60.8112 62.8738 53.7020
|
| 52 |
+
S 61.0118 63.1686 53.7205
|
2xui_ligand_native_288/MCpath37.xyz
ADDED
|
@@ -0,0 +1,39 @@
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| 1 |
+
37
|
| 2 |
+
37
|
| 3 |
+
S 60.8091 62.1036 54.2163
|
| 4 |
+
S 60.8106 62.1058 54.2340
|
| 5 |
+
S 60.7733 62.1890 54.1760
|
| 6 |
+
S 60.7870 62.2911 54.1509
|
| 7 |
+
S 60.8277 62.3552 54.1155
|
| 8 |
+
S 60.8340 62.4122 54.0340
|
| 9 |
+
S 60.7784 62.4449 54.0269
|
| 10 |
+
S 60.8258 62.4162 54.0502
|
| 11 |
+
S 60.8540 62.3718 54.0043
|
| 12 |
+
S 60.8717 62.3708 53.9714
|
| 13 |
+
S 60.8440 62.3465 54.0045
|
| 14 |
+
S 60.8195 62.2614 54.0909
|
| 15 |
+
S 60.7978 62.2171 54.0480
|
| 16 |
+
S 60.7697 62.2195 54.0215
|
| 17 |
+
S 60.7510 62.2558 53.9977
|
| 18 |
+
S 60.7880 62.2879 53.9412
|
| 19 |
+
S 60.8069 62.2986 53.9511
|
| 20 |
+
S 60.7682 62.2633 54.0059
|
| 21 |
+
S 60.7600 62.3024 53.9342
|
| 22 |
+
S 60.6880 62.3251 53.8378
|
| 23 |
+
S 60.6411 62.3414 53.7660
|
| 24 |
+
S 60.6467 62.3481 53.7756
|
| 25 |
+
S 60.6857 62.4336 53.7373
|
| 26 |
+
S 60.7519 62.4381 53.6000
|
| 27 |
+
S 60.8096 62.4464 53.4678
|
| 28 |
+
S 60.8579 62.5154 53.3894
|
| 29 |
+
S 60.8883 62.5297 53.4037
|
| 30 |
+
S 60.9394 62.5233 53.4604
|
| 31 |
+
S 60.9578 62.4938 53.4773
|
| 32 |
+
S 60.9560 62.4200 53.4563
|
| 33 |
+
S 60.9554 62.3434 53.5034
|
| 34 |
+
S 61.0117 62.2927 53.6003
|
| 35 |
+
S 61.1829 62.2716 53.6614
|
| 36 |
+
S 61.3414 62.3466 53.7003
|
| 37 |
+
S 61.5676 62.5018 53.7807
|
| 38 |
+
S 61.8202 62.6440 53.8327
|
| 39 |
+
S 62.0240 62.7920 53.8434
|
2xui_ligand_native_288/MCpath38.xyz
ADDED
|
@@ -0,0 +1,15 @@
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|
| 1 |
+
13
|
| 2 |
+
13
|
| 3 |
+
S 61.0006 62.3223 54.0903
|
| 4 |
+
S 61.0175 62.3513 54.0667
|
| 5 |
+
S 61.0528 62.3386 54.0271
|
| 6 |
+
S 61.1205 62.3092 53.9723
|
| 7 |
+
S 61.1812 62.3204 53.9463
|
| 8 |
+
S 61.2464 62.4316 53.8786
|
| 9 |
+
S 61.3175 62.5580 53.8057
|
| 10 |
+
S 61.3618 62.5913 53.8177
|
| 11 |
+
S 61.4149 62.6266 53.8246
|
| 12 |
+
S 61.4459 62.6600 53.8895
|
| 13 |
+
S 61.4168 62.6976 53.8944
|
| 14 |
+
S 61.4182 62.7545 53.8402
|
| 15 |
+
S 61.4056 62.8000 53.8412
|
2xui_ligand_native_288/MCpath39.xyz
ADDED
|
@@ -0,0 +1,68 @@
|
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| 1 |
+
66
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| 2 |
+
66
|
| 3 |
+
S 60.8458 62.3255 54.1788
|
| 4 |
+
S 60.8352 62.4050 54.0760
|
| 5 |
+
S 60.8457 62.4705 54.0008
|
| 6 |
+
S 60.8300 62.4949 53.9800
|
| 7 |
+
S 60.8272 62.4797 53.9401
|
| 8 |
+
S 60.8125 62.4210 53.9265
|
| 9 |
+
S 60.7611 62.3135 53.9644
|
| 10 |
+
S 60.7748 62.1955 54.0232
|
| 11 |
+
S 60.8124 62.0933 54.0806
|
| 12 |
+
S 60.8166 62.0860 54.0845
|
| 13 |
+
S 60.7253 62.1396 54.0775
|
| 14 |
+
S 60.6319 62.2296 54.0111
|
| 15 |
+
S 60.5691 62.3116 53.9254
|
| 16 |
+
S 60.4957 62.4396 53.8723
|
| 17 |
+
S 60.4457 62.4856 53.7707
|
| 18 |
+
S 60.4849 62.5200 53.7665
|
| 19 |
+
S 60.5126 62.5282 53.7905
|
| 20 |
+
S 60.5603 62.4461 53.7506
|
| 21 |
+
S 60.6372 62.4182 53.7017
|
| 22 |
+
S 60.6536 62.3733 53.6612
|
| 23 |
+
S 60.6011 62.3104 53.6136
|
| 24 |
+
S 60.5648 62.2615 53.6170
|
| 25 |
+
S 60.5597 62.1964 53.6228
|
| 26 |
+
S 60.5539 62.1251 53.6704
|
| 27 |
+
S 60.5507 62.0526 53.7323
|
| 28 |
+
S 60.5935 62.0654 53.7666
|
| 29 |
+
S 60.6184 62.1024 53.7681
|
| 30 |
+
S 60.6643 62.1556 53.8023
|
| 31 |
+
S 60.6501 62.2446 53.7718
|
| 32 |
+
S 60.6171 62.3687 53.7522
|
| 33 |
+
S 60.6041 62.4855 53.7292
|
| 34 |
+
S 60.5722 62.5496 53.6638
|
| 35 |
+
S 60.5522 62.5822 53.6227
|
| 36 |
+
S 60.4816 62.6252 53.6958
|
| 37 |
+
S 60.5037 62.6864 53.7770
|
| 38 |
+
S 60.5578 62.7228 53.8048
|
| 39 |
+
S 60.5268 62.7230 53.7482
|
| 40 |
+
S 60.4905 62.7366 53.6002
|
| 41 |
+
S 60.4838 62.7381 53.4341
|
| 42 |
+
S 60.5023 62.6535 53.4037
|
| 43 |
+
S 60.5320 62.5641 53.4381
|
| 44 |
+
S 60.6385 62.4945 53.3864
|
| 45 |
+
S 60.7320 62.4768 53.3410
|
| 46 |
+
S 60.7256 62.4787 53.2880
|
| 47 |
+
S 60.6675 62.4517 53.2755
|
| 48 |
+
S 60.5588 62.3867 53.2863
|
| 49 |
+
S 60.4623 62.3968 53.2987
|
| 50 |
+
S 60.3630 62.4026 53.3311
|
| 51 |
+
S 60.3036 62.3772 53.3883
|
| 52 |
+
S 60.4182 62.3749 53.4919
|
| 53 |
+
S 60.4126 62.3376 53.5828
|
| 54 |
+
S 60.4608 62.3310 53.7290
|
| 55 |
+
S 60.5711 62.2611 53.7040
|
| 56 |
+
S 60.6649 62.2503 53.7363
|
| 57 |
+
S 60.7764 62.2736 53.8070
|
| 58 |
+
S 60.8270 62.3589 53.8094
|
| 59 |
+
S 60.7740 62.4780 53.7836
|
| 60 |
+
S 60.6979 62.5510 53.8491
|
| 61 |
+
S 60.6474 62.5452 53.8902
|
| 62 |
+
S 60.5676 62.5690 53.8529
|
| 63 |
+
S 60.6076 62.6221 53.7519
|
| 64 |
+
S 60.6954 62.7773 53.6277
|
| 65 |
+
S 60.7792 63.0103 53.5654
|
| 66 |
+
S 60.8731 63.3910 53.5298
|
| 67 |
+
S 60.9409 63.8551 53.4952
|
| 68 |
+
S 61.0623 64.1980 53.4841
|
2xui_ligand_native_288/MCpath4.xyz
ADDED
|
@@ -0,0 +1,62 @@
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|
| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
+
S 60.9012 62.2343 53.9453
|
| 4 |
+
S 60.9583 62.2230 53.9248
|
| 5 |
+
S 61.0039 62.2175 53.8920
|
| 6 |
+
S 61.0427 62.1901 53.8513
|
| 7 |
+
S 61.1249 62.1781 53.8119
|
| 8 |
+
S 61.1668 62.2028 53.7741
|
| 9 |
+
S 61.2313 62.2840 53.7734
|
| 10 |
+
S 61.2607 62.3683 53.7313
|
| 11 |
+
S 61.2364 62.4518 53.6477
|
| 12 |
+
S 61.2732 62.4688 53.5821
|
| 13 |
+
S 61.3590 62.4726 53.6195
|
| 14 |
+
S 61.4089 62.4856 53.6646
|
| 15 |
+
S 61.5067 62.4455 53.6579
|
| 16 |
+
S 61.5224 62.4684 53.7047
|
| 17 |
+
S 61.4698 62.5206 53.7561
|
| 18 |
+
S 61.4603 62.5217 53.7657
|
| 19 |
+
S 61.4588 62.4857 53.7972
|
| 20 |
+
S 61.3875 62.4731 53.8176
|
| 21 |
+
S 61.3842 62.5096 53.7686
|
| 22 |
+
S 61.4051 62.5703 53.6926
|
| 23 |
+
S 61.4074 62.6576 53.5970
|
| 24 |
+
S 61.3778 62.7086 53.5830
|
| 25 |
+
S 61.3205 62.7667 53.6910
|
| 26 |
+
S 61.2694 62.7288 53.7198
|
| 27 |
+
S 61.2120 62.6618 53.6710
|
| 28 |
+
S 61.1728 62.6224 53.6602
|
| 29 |
+
S 61.1616 62.5560 53.6585
|
| 30 |
+
S 61.1560 62.5073 53.6249
|
| 31 |
+
S 61.1619 62.4583 53.6719
|
| 32 |
+
S 61.2688 62.3777 53.7193
|
| 33 |
+
S 61.3852 62.3216 53.6955
|
| 34 |
+
S 61.5180 62.3142 53.6616
|
| 35 |
+
S 61.6489 62.3476 53.6243
|
| 36 |
+
S 61.7757 62.4062 53.5374
|
| 37 |
+
S 61.8716 62.4539 53.4554
|
| 38 |
+
S 61.9137 62.4488 53.4661
|
| 39 |
+
S 61.9293 62.4456 53.4765
|
| 40 |
+
S 61.7929 62.4791 53.5009
|
| 41 |
+
S 61.5811 62.4770 53.5897
|
| 42 |
+
S 61.5246 62.4860 53.6311
|
| 43 |
+
S 61.5481 62.4150 53.5900
|
| 44 |
+
S 61.5986 62.3329 53.6049
|
| 45 |
+
S 61.5984 62.3583 53.6175
|
| 46 |
+
S 61.5495 62.4411 53.6779
|
| 47 |
+
S 61.5306 62.4473 53.6484
|
| 48 |
+
S 61.5721 62.3741 53.6137
|
| 49 |
+
S 61.6378 62.3486 53.5811
|
| 50 |
+
S 61.6586 62.3194 53.5217
|
| 51 |
+
S 61.6354 62.2901 53.4679
|
| 52 |
+
S 61.6020 62.2926 53.4892
|
| 53 |
+
S 61.5731 62.2819 53.5330
|
| 54 |
+
S 61.5758 62.2896 53.5516
|
| 55 |
+
S 61.6607 62.3229 53.6414
|
| 56 |
+
S 61.7292 62.3846 53.6933
|
| 57 |
+
S 61.7823 62.4480 53.6273
|
| 58 |
+
S 61.8529 62.5379 53.5187
|
| 59 |
+
S 61.8699 62.6244 53.3365
|
| 60 |
+
S 61.8308 62.6883 53.2248
|
| 61 |
+
S 61.7865 62.7638 53.1761
|
| 62 |
+
S 61.6614 62.9289 53.1574
|
2xui_ligand_native_288/MCpath40.xyz
ADDED
|
@@ -0,0 +1,36 @@
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|
| 1 |
+
34
|
| 2 |
+
34
|
| 3 |
+
S 60.8824 62.3821 54.3016
|
| 4 |
+
S 60.9278 62.3491 54.1854
|
| 5 |
+
S 60.9703 62.3491 54.0487
|
| 6 |
+
S 61.0150 62.3348 53.9730
|
| 7 |
+
S 61.0668 62.3039 53.9040
|
| 8 |
+
S 61.0944 62.2892 53.8681
|
| 9 |
+
S 61.1277 62.3550 53.9002
|
| 10 |
+
S 61.1372 62.4076 53.9023
|
| 11 |
+
S 61.1722 62.4532 53.9482
|
| 12 |
+
S 61.2512 62.5026 54.0134
|
| 13 |
+
S 61.3534 62.5378 53.9938
|
| 14 |
+
S 61.4194 62.5457 53.9083
|
| 15 |
+
S 61.4794 62.5386 53.8588
|
| 16 |
+
S 61.5324 62.5964 53.8721
|
| 17 |
+
S 61.4914 62.6726 53.8614
|
| 18 |
+
S 61.4259 62.7116 53.8513
|
| 19 |
+
S 61.4128 62.6821 53.8461
|
| 20 |
+
S 61.4153 62.6391 53.8244
|
| 21 |
+
S 61.3614 62.5833 53.8139
|
| 22 |
+
S 61.3313 62.4931 53.8135
|
| 23 |
+
S 61.2795 62.3221 53.7660
|
| 24 |
+
S 61.2007 62.2258 53.7140
|
| 25 |
+
S 61.1615 62.2759 53.6984
|
| 26 |
+
S 61.1463 62.2949 53.6666
|
| 27 |
+
S 61.1361 62.2738 53.5690
|
| 28 |
+
S 61.1168 62.3491 53.4990
|
| 29 |
+
S 61.0914 62.5270 53.5788
|
| 30 |
+
S 61.1537 62.6314 53.6398
|
| 31 |
+
S 61.2982 62.6743 53.6201
|
| 32 |
+
S 61.4827 62.6487 53.5639
|
| 33 |
+
S 61.6344 62.6175 53.5347
|
| 34 |
+
S 61.7775 62.6317 53.5094
|
| 35 |
+
S 61.9145 62.6864 53.4655
|
| 36 |
+
S 61.9968 62.7346 53.4680
|
2xui_ligand_native_288/MCpath41.xyz
ADDED
|
@@ -0,0 +1,25 @@
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|
| 1 |
+
23
|
| 2 |
+
23
|
| 3 |
+
S 60.8487 62.1134 54.2567
|
| 4 |
+
S 60.8510 62.1542 54.2558
|
| 5 |
+
S 60.8735 62.2343 54.2830
|
| 6 |
+
S 60.8967 62.2696 54.3279
|
| 7 |
+
S 60.8372 62.2757 54.3256
|
| 8 |
+
S 60.7697 62.2769 54.2765
|
| 9 |
+
S 60.7287 62.2797 54.2419
|
| 10 |
+
S 60.6875 62.2469 54.2307
|
| 11 |
+
S 60.6506 62.2213 54.2313
|
| 12 |
+
S 60.6564 62.1764 54.2639
|
| 13 |
+
S 60.7070 62.1791 54.3216
|
| 14 |
+
S 60.7670 62.2484 54.3582
|
| 15 |
+
S 60.7948 62.3559 54.3410
|
| 16 |
+
S 60.8713 62.4518 54.2070
|
| 17 |
+
S 60.8889 62.5379 54.0978
|
| 18 |
+
S 60.8896 62.6449 54.0263
|
| 19 |
+
S 60.9963 62.6886 54.0033
|
| 20 |
+
S 61.1075 62.7208 53.9443
|
| 21 |
+
S 61.2801 62.6794 53.9602
|
| 22 |
+
S 61.4301 62.6294 53.9669
|
| 23 |
+
S 61.5501 62.6652 53.9010
|
| 24 |
+
S 61.6412 62.7136 53.8213
|
| 25 |
+
S 61.7000 62.7684 53.7895
|
2xui_ligand_native_288/MCpath42.xyz
ADDED
|
@@ -0,0 +1,34 @@
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|
| 1 |
+
32
|
| 2 |
+
32
|
| 3 |
+
S 60.8162 62.1999 53.9915
|
| 4 |
+
S 60.8197 62.2093 53.9880
|
| 5 |
+
S 60.8833 62.2386 53.9929
|
| 6 |
+
S 60.9217 62.2841 54.0050
|
| 7 |
+
S 60.9142 62.2963 54.0032
|
| 8 |
+
S 60.9176 62.2938 54.0132
|
| 9 |
+
S 60.9174 62.2824 53.9934
|
| 10 |
+
S 60.8497 62.2487 53.9286
|
| 11 |
+
S 60.7770 62.2647 53.8541
|
| 12 |
+
S 60.6960 62.3198 53.7979
|
| 13 |
+
S 60.7563 62.3854 53.7285
|
| 14 |
+
S 60.7727 62.4379 53.6568
|
| 15 |
+
S 60.8073 62.5020 53.6615
|
| 16 |
+
S 60.8770 62.5422 53.7434
|
| 17 |
+
S 60.9572 62.5765 53.8763
|
| 18 |
+
S 61.0809 62.5965 53.9933
|
| 19 |
+
S 61.2131 62.5916 54.0420
|
| 20 |
+
S 61.3534 62.5337 54.0037
|
| 21 |
+
S 61.4907 62.4453 53.9624
|
| 22 |
+
S 61.5521 62.4211 53.9177
|
| 23 |
+
S 61.5850 62.4957 53.9184
|
| 24 |
+
S 61.5396 62.4898 53.9330
|
| 25 |
+
S 61.4886 62.4501 53.8815
|
| 26 |
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S 61.4130 62.4894 53.7839
|
| 27 |
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S 61.3799 62.5600 53.7031
|
| 28 |
+
S 61.4010 62.6512 53.6862
|
| 29 |
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S 61.3911 62.6554 53.6243
|
| 30 |
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S 61.4417 62.6672 53.6268
|
| 31 |
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S 61.5195 62.6884 53.6757
|
| 32 |
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|
| 33 |
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|
| 34 |
+
S 61.6007 62.8697 53.4198
|
2xui_ligand_native_288/MCpath43.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
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| 2 |
+
34
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| 3 |
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| 4 |
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| 5 |
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|
| 6 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 61.2492 62.4591 53.6380
|
| 21 |
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S 61.1702 62.4358 53.5432
|
| 22 |
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|
| 23 |
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S 61.1786 62.3469 53.5100
|
| 24 |
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S 61.1963 62.3727 53.5147
|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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S 61.5852 62.7410 53.4086
|
| 35 |
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S 61.5643 62.7543 53.3548
|
| 36 |
+
S 61.5675 62.8696 53.3349
|
2xui_ligand_native_288/MCpath44.xyz
ADDED
|
@@ -0,0 +1,98 @@
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|
| 1 |
+
96
|
| 2 |
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96
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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S 61.3881 62.5730 54.1558
|
| 20 |
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|
| 21 |
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S 61.2916 62.7071 54.1721
|
| 22 |
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S 61.3098 62.7771 54.2598
|
| 23 |
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S 61.3064 62.7752 54.3531
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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| 95 |
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| 96 |
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| 97 |
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|
| 98 |
+
S 61.6206 64.2147 54.0715
|
2xui_ligand_native_288/MCpath45.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
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100
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| 2 |
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100
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| 3 |
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| 4 |
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| 8 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 22 |
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| 28 |
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| 29 |
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| 48 |
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| 62 |
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| 64 |
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| 65 |
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| 75 |
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| 77 |
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|
| 78 |
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|
| 79 |
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| 80 |
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|
| 81 |
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| 82 |
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| 85 |
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| 86 |
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|
| 87 |
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|
| 88 |
+
S 60.4465 62.4003 54.6454
|
| 89 |
+
S 60.4569 62.3672 54.6187
|
| 90 |
+
S 60.5448 62.3160 54.6798
|
| 91 |
+
S 60.6646 62.2766 54.7522
|
| 92 |
+
S 60.7673 62.3058 54.7218
|
| 93 |
+
S 60.8299 62.3925 54.6468
|
| 94 |
+
S 60.8411 62.4739 54.5267
|
| 95 |
+
S 60.7843 62.5581 54.4216
|
| 96 |
+
S 60.6569 62.6316 54.2665
|
| 97 |
+
S 60.6217 62.7185 54.1684
|
| 98 |
+
S 60.6668 62.9488 54.1398
|
| 99 |
+
S 60.6815 63.4336 54.0346
|
| 100 |
+
S 60.7647 63.8869 53.7693
|
| 101 |
+
S 60.8730 64.1937 53.5496
|
| 102 |
+
S 61.0121 64.3481 53.3357
|
2xui_ligand_native_288/MCpath46.xyz
ADDED
|
@@ -0,0 +1,27 @@
|
|
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|
| 1 |
+
25
|
| 2 |
+
25
|
| 3 |
+
S 61.0215 62.4167 54.0735
|
| 4 |
+
S 61.0656 62.4148 54.1528
|
| 5 |
+
S 61.1173 62.3963 54.1785
|
| 6 |
+
S 61.2109 62.4177 54.1983
|
| 7 |
+
S 61.2794 62.3842 54.1839
|
| 8 |
+
S 61.3680 62.3238 54.1703
|
| 9 |
+
S 61.4441 62.3557 54.1207
|
| 10 |
+
S 61.4534 62.4669 53.9926
|
| 11 |
+
S 61.4216 62.4969 53.9474
|
| 12 |
+
S 61.4231 62.5327 53.9415
|
| 13 |
+
S 61.4051 62.5945 53.9385
|
| 14 |
+
S 61.4145 62.6392 53.9458
|
| 15 |
+
S 61.4415 62.6927 53.9116
|
| 16 |
+
S 61.4800 62.6759 53.8741
|
| 17 |
+
S 61.5399 62.6534 53.8344
|
| 18 |
+
S 61.5203 62.6412 53.8069
|
| 19 |
+
S 61.4640 62.6372 53.7894
|
| 20 |
+
S 61.3893 62.6944 53.7458
|
| 21 |
+
S 61.3272 62.7410 53.7047
|
| 22 |
+
S 61.2118 62.7221 53.6324
|
| 23 |
+
S 61.1499 62.6404 53.6013
|
| 24 |
+
S 61.1569 62.6189 53.6002
|
| 25 |
+
S 61.1993 62.6924 53.6169
|
| 26 |
+
S 61.2430 62.7286 53.6762
|
| 27 |
+
S 61.2592 62.7791 53.7185
|
2xui_ligand_native_288/MCpath47.xyz
ADDED
|
@@ -0,0 +1,37 @@
|
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|
| 1 |
+
35
|
| 2 |
+
35
|
| 3 |
+
S 60.7927 62.2682 53.9797
|
| 4 |
+
S 60.8036 62.3157 53.9666
|
| 5 |
+
S 60.8232 62.3489 53.9362
|
| 6 |
+
S 60.9061 62.3269 53.9507
|
| 7 |
+
S 60.9509 62.2654 54.0133
|
| 8 |
+
S 60.9426 62.1709 54.0190
|
| 9 |
+
S 60.8931 62.1964 53.9445
|
| 10 |
+
S 60.9012 62.3118 53.9097
|
| 11 |
+
S 60.9001 62.4133 53.8046
|
| 12 |
+
S 60.8479 62.4702 53.7207
|
| 13 |
+
S 60.8475 62.4667 53.7619
|
| 14 |
+
S 60.8210 62.4537 53.8064
|
| 15 |
+
S 60.8169 62.4413 53.8875
|
| 16 |
+
S 60.8624 62.4429 53.9379
|
| 17 |
+
S 60.9012 62.3781 53.9263
|
| 18 |
+
S 60.8658 62.3246 53.8996
|
| 19 |
+
S 60.8062 62.2992 53.9288
|
| 20 |
+
S 60.8045 62.2742 53.9572
|
| 21 |
+
S 60.8639 62.3180 53.9332
|
| 22 |
+
S 60.9058 62.3629 53.8235
|
| 23 |
+
S 60.9134 62.4599 53.7253
|
| 24 |
+
S 60.8779 62.5203 53.6992
|
| 25 |
+
S 60.7845 62.5688 53.7127
|
| 26 |
+
S 60.6944 62.6068 53.6439
|
| 27 |
+
S 60.6371 62.6729 53.6474
|
| 28 |
+
S 60.6167 62.6625 53.6531
|
| 29 |
+
S 60.6329 62.7119 53.6225
|
| 30 |
+
S 60.6371 62.8283 53.6037
|
| 31 |
+
S 60.6236 63.0455 53.5192
|
| 32 |
+
S 60.5924 63.2849 53.3865
|
| 33 |
+
S 60.6352 63.4927 53.3237
|
| 34 |
+
S 60.6956 63.7224 53.3952
|
| 35 |
+
S 60.7681 63.9346 53.4834
|
| 36 |
+
S 60.9181 64.0857 53.5189
|
| 37 |
+
S 61.0520 64.2127 53.5405
|
2xui_ligand_native_288/MCpath48.xyz
ADDED
|
@@ -0,0 +1,18 @@
|
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|
|
|
|
|
| 1 |
+
16
|
| 2 |
+
16
|
| 3 |
+
S 61.0634 62.3105 54.2320
|
| 4 |
+
S 61.0452 62.3050 54.2250
|
| 5 |
+
S 61.1098 62.3098 54.1946
|
| 6 |
+
S 61.2159 62.3026 54.1893
|
| 7 |
+
S 61.2951 62.3061 54.1870
|
| 8 |
+
S 61.3333 62.3439 54.1505
|
| 9 |
+
S 61.3665 62.4184 54.0972
|
| 10 |
+
S 61.3871 62.4541 54.1103
|
| 11 |
+
S 61.4102 62.4437 54.0910
|
| 12 |
+
S 61.4072 62.3895 54.0549
|
| 13 |
+
S 61.3450 62.3232 54.0356
|
| 14 |
+
S 61.3127 62.3357 53.9908
|
| 15 |
+
S 61.3459 62.3857 53.9073
|
| 16 |
+
S 61.3065 62.4617 53.8985
|
| 17 |
+
S 61.3033 62.6133 53.9322
|
| 18 |
+
S 61.3335 62.7819 53.9697
|
2xui_ligand_native_288/MCpath49.xyz
ADDED
|
@@ -0,0 +1,27 @@
|
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|
| 1 |
+
25
|
| 2 |
+
25
|
| 3 |
+
S 60.9749 62.2667 54.0970
|
| 4 |
+
S 60.9669 62.2339 54.0348
|
| 5 |
+
S 60.9687 62.2302 53.9750
|
| 6 |
+
S 60.9677 62.2918 53.9358
|
| 7 |
+
S 60.9474 62.3203 53.9225
|
| 8 |
+
S 60.9401 62.2691 53.9506
|
| 9 |
+
S 60.9218 62.2242 53.9480
|
| 10 |
+
S 60.8991 62.1726 53.9425
|
| 11 |
+
S 60.8825 62.1685 53.9275
|
| 12 |
+
S 60.9042 62.1875 53.9006
|
| 13 |
+
S 60.8691 62.2045 53.8712
|
| 14 |
+
S 60.8903 62.2499 53.8456
|
| 15 |
+
S 60.9021 62.3016 53.8356
|
| 16 |
+
S 60.9261 62.3413 53.7748
|
| 17 |
+
S 60.9424 62.3868 53.7692
|
| 18 |
+
S 60.9566 62.4609 53.7735
|
| 19 |
+
S 61.0106 62.5299 53.7700
|
| 20 |
+
S 61.2309 62.5730 53.8281
|
| 21 |
+
S 61.3926 62.5941 53.8249
|
| 22 |
+
S 61.4813 62.5806 53.7556
|
| 23 |
+
S 61.5256 62.5273 53.7217
|
| 24 |
+
S 61.5872 62.5773 53.7176
|
| 25 |
+
S 61.5827 62.6696 53.7669
|
| 26 |
+
S 61.5671 62.7503 53.8238
|
| 27 |
+
S 61.6214 62.7766 53.8658
|
2xui_ligand_native_288/MCpath5.xyz
ADDED
|
@@ -0,0 +1,29 @@
|
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|
|
|
|
| 1 |
+
27
|
| 2 |
+
27
|
| 3 |
+
S 60.8494 62.1375 54.0838
|
| 4 |
+
S 60.8259 62.1504 54.1427
|
| 5 |
+
S 60.8563 62.1143 54.2050
|
| 6 |
+
S 60.8947 62.0816 54.3167
|
| 7 |
+
S 60.8998 62.0278 54.4104
|
| 8 |
+
S 60.9051 62.0687 54.4211
|
| 9 |
+
S 60.9023 62.1714 54.3373
|
| 10 |
+
S 60.9022 62.2369 54.2703
|
| 11 |
+
S 60.8955 62.2361 54.1655
|
| 12 |
+
S 60.9307 62.2029 54.1140
|
| 13 |
+
S 60.9626 62.1917 54.0598
|
| 14 |
+
S 61.0500 62.2123 54.0030
|
| 15 |
+
S 61.1116 62.2660 53.9333
|
| 16 |
+
S 61.1618 62.2869 53.7620
|
| 17 |
+
S 61.1741 62.3156 53.6202
|
| 18 |
+
S 61.2652 62.3341 53.6169
|
| 19 |
+
S 61.3195 62.3957 53.6599
|
| 20 |
+
S 61.4076 62.4056 53.6660
|
| 21 |
+
S 61.5272 62.3264 53.6748
|
| 22 |
+
S 61.5865 62.2676 53.6695
|
| 23 |
+
S 61.6390 62.2380 53.6547
|
| 24 |
+
S 61.6954 62.3601 53.6815
|
| 25 |
+
S 61.6543 62.4642 53.7508
|
| 26 |
+
S 61.6044 62.5817 53.8232
|
| 27 |
+
S 61.6211 62.6764 53.8955
|
| 28 |
+
S 61.6453 62.7557 53.9237
|
| 29 |
+
S 61.6957 62.8571 53.8418
|
2xui_ligand_native_288/MCpath50.xyz
ADDED
|
@@ -0,0 +1,39 @@
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|
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|
| 1 |
+
37
|
| 2 |
+
37
|
| 3 |
+
S 60.8468 62.1549 54.1576
|
| 4 |
+
S 60.8558 62.2175 54.1473
|
| 5 |
+
S 60.8357 62.2542 54.1206
|
| 6 |
+
S 60.8238 62.2548 54.1400
|
| 7 |
+
S 60.8390 62.1969 54.1254
|
| 8 |
+
S 60.8610 62.1382 54.0438
|
| 9 |
+
S 60.8555 62.1300 53.9347
|
| 10 |
+
S 60.8289 62.1202 53.9085
|
| 11 |
+
S 60.8399 62.1221 53.9024
|
| 12 |
+
S 60.8468 62.1276 53.8621
|
| 13 |
+
S 60.7874 62.1467 53.8126
|
| 14 |
+
S 60.7719 62.2627 53.8032
|
| 15 |
+
S 60.7400 62.3295 53.8415
|
| 16 |
+
S 60.6941 62.3510 53.8131
|
| 17 |
+
S 60.7150 62.3915 53.7641
|
| 18 |
+
S 60.7131 62.4496 53.7274
|
| 19 |
+
S 60.7175 62.5196 53.7405
|
| 20 |
+
S 60.6944 62.5785 53.6650
|
| 21 |
+
S 60.6806 62.7008 53.5910
|
| 22 |
+
S 60.7081 62.7867 53.6087
|
| 23 |
+
S 60.7645 62.8445 53.6978
|
| 24 |
+
S 60.8233 62.8723 53.7211
|
| 25 |
+
S 60.8645 62.9182 53.7196
|
| 26 |
+
S 60.8296 63.0719 53.6904
|
| 27 |
+
S 60.8035 63.2031 53.6715
|
| 28 |
+
S 60.8201 63.2973 53.5954
|
| 29 |
+
S 60.7903 63.3855 53.5187
|
| 30 |
+
S 60.7738 63.5241 53.4935
|
| 31 |
+
S 60.7304 63.6909 53.4689
|
| 32 |
+
S 60.7091 63.9041 53.4218
|
| 33 |
+
S 60.7312 64.0416 53.3732
|
| 34 |
+
S 60.7440 64.1352 53.3132
|
| 35 |
+
S 60.7974 64.2273 53.3269
|
| 36 |
+
S 60.8319 64.2666 53.3470
|
| 37 |
+
S 60.8712 64.2692 53.3102
|
| 38 |
+
S 60.9415 64.2452 53.4248
|
| 39 |
+
S 61.0415 64.1796 53.5433
|
2xui_ligand_native_288/MCpath6.xyz
ADDED
|
@@ -0,0 +1,80 @@
|
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|
|
|
|
|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
+
S 60.8578 62.1440 54.1554
|
| 4 |
+
S 60.7981 62.1251 54.1590
|
| 5 |
+
S 60.7911 62.1310 54.1577
|
| 6 |
+
S 60.8423 62.0769 54.0654
|
| 7 |
+
S 60.8940 61.9977 53.9814
|
| 8 |
+
S 60.9106 61.9913 53.9604
|
| 9 |
+
S 60.8852 62.0581 53.9930
|
| 10 |
+
S 60.8059 62.1662 54.0128
|
| 11 |
+
S 60.7739 62.2233 53.9564
|
| 12 |
+
S 60.8558 62.3105 53.9670
|
| 13 |
+
S 60.9226 62.3886 54.0013
|
| 14 |
+
S 60.9237 62.4078 53.9521
|
| 15 |
+
S 60.9369 62.4244 53.9325
|
| 16 |
+
S 60.9238 62.4158 53.8986
|
| 17 |
+
S 60.8662 62.4114 53.8215
|
| 18 |
+
S 60.8511 62.3620 53.7455
|
| 19 |
+
S 60.7982 62.4064 53.7118
|
| 20 |
+
S 60.8188 62.5035 53.7193
|
| 21 |
+
S 60.8443 62.5116 53.6976
|
| 22 |
+
S 60.8601 62.5339 53.7266
|
| 23 |
+
S 60.9063 62.5502 53.8232
|
| 24 |
+
S 60.9226 62.5310 53.8583
|
| 25 |
+
S 60.9191 62.5192 53.8592
|
| 26 |
+
S 60.8248 62.4788 53.8406
|
| 27 |
+
S 60.7607 62.4327 53.7675
|
| 28 |
+
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| 30 |
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2xui_ligand_native_288/MCpath7.xyz
ADDED
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@@ -0,0 +1,217 @@
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| 187 |
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S 59.4104 64.0502 54.8324
|
| 188 |
+
S 59.5309 64.1597 54.7083
|
| 189 |
+
S 59.6372 64.2770 54.6304
|
| 190 |
+
S 59.6936 64.3937 54.5622
|
| 191 |
+
S 59.7968 64.4414 54.4313
|
| 192 |
+
S 59.9150 64.4694 54.3416
|
| 193 |
+
S 60.0301 64.5354 54.2589
|
| 194 |
+
S 60.1918 64.5556 54.2184
|
| 195 |
+
S 60.4100 64.6170 54.2215
|
| 196 |
+
S 60.5988 64.6975 54.2121
|
| 197 |
+
S 60.7919 64.7176 54.2006
|
| 198 |
+
S 60.9342 64.7531 54.1941
|
| 199 |
+
S 61.0580 64.6992 54.2339
|
| 200 |
+
S 61.1468 64.5626 54.2415
|
| 201 |
+
S 61.2066 64.3848 54.2265
|
| 202 |
+
S 61.2287 64.2912 54.2234
|
| 203 |
+
S 61.2524 64.2901 54.2951
|
| 204 |
+
S 61.3094 64.3012 54.3533
|
| 205 |
+
S 61.3981 64.2727 54.2865
|
| 206 |
+
S 61.5436 64.2013 54.1903
|
| 207 |
+
S 61.7156 64.1325 54.1645
|
| 208 |
+
S 61.8290 64.1591 54.1271
|
| 209 |
+
S 61.9878 64.2414 54.1235
|
| 210 |
+
S 62.1412 64.2852 54.1503
|
| 211 |
+
S 62.1854 64.2273 54.1916
|
| 212 |
+
S 62.1739 64.1076 54.2622
|
| 213 |
+
S 62.1474 64.0899 54.3416
|
| 214 |
+
S 62.1625 64.1151 54.3340
|
| 215 |
+
S 62.2199 64.1306 54.3612
|
| 216 |
+
S 62.2654 64.1834 54.2423
|
| 217 |
+
S 62.2821 64.2413 54.0802
|
2xui_ligand_native_288/MCpath8.xyz
ADDED
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@@ -0,0 +1,31 @@
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|
| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 60.7262 62.3050 54.1878
|
| 4 |
+
S 60.7209 62.3550 54.1760
|
| 5 |
+
S 60.6966 62.4039 54.1601
|
| 6 |
+
S 60.6698 62.3917 54.1615
|
| 7 |
+
S 60.6703 62.3330 54.2050
|
| 8 |
+
S 60.6702 62.2688 54.1886
|
| 9 |
+
S 60.6427 62.2117 54.1328
|
| 10 |
+
S 60.5880 62.1762 54.0953
|
| 11 |
+
S 60.6106 62.1953 54.0882
|
| 12 |
+
S 60.6882 62.2068 54.1104
|
| 13 |
+
S 60.7573 62.2601 54.1120
|
| 14 |
+
S 60.7716 62.3055 54.0715
|
| 15 |
+
S 60.7578 62.3595 53.9874
|
| 16 |
+
S 60.7176 62.3109 53.9098
|
| 17 |
+
S 60.6996 62.2574 53.9112
|
| 18 |
+
S 60.6102 62.2062 53.9087
|
| 19 |
+
S 60.5987 62.2278 53.9238
|
| 20 |
+
S 60.5872 62.2396 53.8604
|
| 21 |
+
S 60.6922 62.2700 53.7878
|
| 22 |
+
S 60.7962 62.3827 53.7144
|
| 23 |
+
S 60.7750 62.4574 53.6105
|
| 24 |
+
S 60.8326 62.5173 53.5161
|
| 25 |
+
S 60.9008 62.5936 53.4461
|
| 26 |
+
S 61.0274 62.6197 53.4350
|
| 27 |
+
S 61.2243 62.6445 53.5271
|
| 28 |
+
S 61.3598 62.6492 53.5698
|
| 29 |
+
S 61.5569 62.6517 53.6530
|
| 30 |
+
S 61.7739 62.6361 53.6686
|
| 31 |
+
S 61.9445 62.6847 53.6572
|