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- .gitattributes +46 -0
- 5v37_ligand_native_746/MCpath1.xyz +5 -0
- 5v37_ligand_native_746/MCpath10.xyz +368 -0
- 5v37_ligand_native_746/MCpath11.xyz +16 -0
- 5v37_ligand_native_746/MCpath12.xyz +31 -0
- 5v37_ligand_native_746/MCpath13.xyz +417 -0
- 5v37_ligand_native_746/MCpath14.xyz +254 -0
- 5v37_ligand_native_746/MCpath16.xyz +545 -0
- 5v37_ligand_native_746/MCpath18.xyz +1020 -0
- 5v37_ligand_native_746/MCpath19.xyz +490 -0
- 5v37_ligand_native_746/MCpath2.xyz +567 -0
- 5v37_ligand_native_746/MCpath20.xyz +1171 -0
- 5v37_ligand_native_746/MCpath21.xyz +5 -0
- 5v37_ligand_native_746/MCpath22.xyz +69 -0
- 5v37_ligand_native_746/MCpath23.xyz +295 -0
- 5v37_ligand_native_746/MCpath25.xyz +48 -0
- 5v37_ligand_native_746/MCpath26.xyz +191 -0
- 5v37_ligand_native_746/MCpath27.xyz +97 -0
- 5v37_ligand_native_746/MCpath28.xyz +62 -0
- 5v37_ligand_native_746/MCpath29.xyz +90 -0
- 5v37_ligand_native_746/MCpath3.xyz +73 -0
- 5v37_ligand_native_746/MCpath30.xyz +116 -0
- 5v37_ligand_native_746/MCpath31.xyz +45 -0
- 5v37_ligand_native_746/MCpath32.xyz +5 -0
- 5v37_ligand_native_746/MCpath34.xyz +418 -0
- 5v37_ligand_native_746/MCpath35.xyz +6 -0
- 5v37_ligand_native_746/MCpath36.xyz +48 -0
- 5v37_ligand_native_746/MCpath37.xyz +30 -0
- 5v37_ligand_native_746/MCpath38.xyz +97 -0
- 5v37_ligand_native_746/MCpath39.xyz +375 -0
- 5v37_ligand_native_746/MCpath4.xyz +384 -0
- 5v37_ligand_native_746/MCpath40.xyz +52 -0
- 5v37_ligand_native_746/MCpath41.xyz +95 -0
- 5v37_ligand_native_746/MCpath42.xyz +201 -0
- 5v37_ligand_native_746/MCpath43.xyz +71 -0
- 5v37_ligand_native_746/MCpath44.xyz +32 -0
- 5v37_ligand_native_746/MCpath45.xyz +45 -0
- 5v37_ligand_native_746/MCpath46.xyz +454 -0
- 5v37_ligand_native_746/MCpath47.xyz +384 -0
- 5v37_ligand_native_746/MCpath48.xyz +111 -0
- 5v37_ligand_native_746/MCpath49.xyz +149 -0
- 5v37_ligand_native_746/MCpath5.xyz +51 -0
- 5v37_ligand_native_746/MCpath50.xyz +648 -0
- 5v37_ligand_native_746/MCpath6.xyz +66 -0
- 5v37_ligand_native_746/MCpath7.xyz +76 -0
- 5v37_ligand_native_746/MCpath8.xyz +32 -0
- 5v37_ligand_native_746/MCpath9.xyz +74 -0
- 5v37_ligand_native_746/Pro_lig1.h5md +3 -0
- 5v37_ligand_native_746/Pro_lig10.h5md +3 -0
- 5v37_ligand_native_746/Pro_lig11.h5md +3 -0
.gitattributes
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5nw1_ligand_native_131/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5v37_ligand_native_746/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5v37_ligand_native_746/MCpath1.xyz
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5v37_ligand_native_746/MCpath10.xyz
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S 59.2778 60.8656 59.3847
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S 59.2831 60.8645 59.4405
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S 59.1564 60.8214 59.5913
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S 59.0519 60.8269 59.6476
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S 59.0892 60.8310 59.6081
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S 59.2369 60.8075 59.5954
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S 59.4029 60.7222 59.5850
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S 59.5006 60.5963 59.5287
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S 59.4411 60.5017 59.5016
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S 59.4588 60.5553 59.5187
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S 59.5247 60.6868 59.5935
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S 59.6109 60.8963 59.4984
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S 59.6705 61.1188 59.3058
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S 59.7159 61.2885 59.1654
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| 335 |
+
S 55.5825 77.6249 68.7088
|
| 336 |
+
S 55.7037 77.7670 68.7447
|
| 337 |
+
S 55.6744 77.8256 68.7950
|
| 338 |
+
S 55.5843 77.8658 68.9155
|
| 339 |
+
S 55.5892 77.8636 69.0201
|
| 340 |
+
S 55.5052 77.8168 69.1265
|
| 341 |
+
S 55.3859 77.7712 69.1227
|
| 342 |
+
S 55.2765 77.8064 68.9885
|
| 343 |
+
S 55.2122 77.7858 68.8085
|
| 344 |
+
S 55.2740 77.7088 68.8011
|
| 345 |
+
S 55.3269 77.7254 68.9145
|
| 346 |
+
S 55.3236 77.7221 69.0814
|
| 347 |
+
S 55.2766 77.8159 69.1833
|
| 348 |
+
S 55.2835 77.9610 69.2269
|
| 349 |
+
S 55.3069 78.1943 69.3020
|
| 350 |
+
S 55.3607 78.4771 69.3726
|
| 351 |
+
S 55.3906 78.7861 69.4392
|
| 352 |
+
S 55.3771 79.1331 69.4414
|
| 353 |
+
S 55.4165 79.3798 69.5322
|
| 354 |
+
S 55.5524 79.5746 69.6121
|
| 355 |
+
S 55.5638 79.7130 69.5386
|
| 356 |
+
S 55.5952 79.7039 69.4163
|
| 357 |
+
S 55.5680 79.6560 69.2397
|
| 358 |
+
S 55.4934 79.5954 69.1558
|
| 359 |
+
S 55.4348 79.6423 69.2650
|
| 360 |
+
S 55.5072 79.6839 69.4230
|
| 361 |
+
S 55.5339 79.7639 69.4670
|
| 362 |
+
S 55.5811 79.9082 69.3458
|
| 363 |
+
S 55.7202 80.0469 69.2034
|
| 364 |
+
S 55.8394 80.1753 69.1496
|
| 365 |
+
S 55.8046 80.2836 69.2218
|
| 366 |
+
S 55.7376 80.3773 69.3985
|
| 367 |
+
S 55.6742 80.4866 69.7016
|
| 368 |
+
S 55.6133 80.5719 69.9587
|
5v37_ligand_native_746/MCpath11.xyz
ADDED
|
@@ -0,0 +1,16 @@
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|
| 1 |
+
14
|
| 2 |
+
14
|
| 3 |
+
S 59.2088 60.5837 59.4576
|
| 4 |
+
S 59.1114 60.6561 59.4461
|
| 5 |
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S 59.0195 60.6327 59.4228
|
| 6 |
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S 59.0833 60.5447 59.3840
|
| 7 |
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S 59.2608 60.5022 59.3954
|
| 8 |
+
S 59.3625 60.4836 59.3299
|
| 9 |
+
S 59.4273 60.5172 59.3578
|
| 10 |
+
S 59.4448 60.5968 59.4294
|
| 11 |
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S 59.3729 60.6280 59.4947
|
| 12 |
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S 59.2852 60.6882 59.6220
|
| 13 |
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S 59.1922 60.7172 59.7727
|
| 14 |
+
S 59.0917 60.7221 59.7904
|
| 15 |
+
S 58.9710 60.6719 59.7074
|
| 16 |
+
S 58.9454 60.5888 59.6395
|
5v37_ligand_native_746/MCpath12.xyz
ADDED
|
@@ -0,0 +1,31 @@
|
|
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|
| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 59.2298 60.8206 59.4270
|
| 4 |
+
S 59.2275 60.8122 59.3716
|
| 5 |
+
S 59.2597 60.7870 59.3925
|
| 6 |
+
S 59.2481 60.8072 59.4050
|
| 7 |
+
S 59.2073 60.8332 59.3690
|
| 8 |
+
S 59.2221 60.8447 59.4361
|
| 9 |
+
S 59.2762 60.7605 59.5238
|
| 10 |
+
S 59.3184 60.6686 59.5786
|
| 11 |
+
S 59.4131 60.6078 59.5667
|
| 12 |
+
S 59.4429 60.5971 59.5293
|
| 13 |
+
S 59.4797 60.6317 59.4893
|
| 14 |
+
S 59.5375 60.6060 59.4513
|
| 15 |
+
S 59.5477 60.4941 59.4454
|
| 16 |
+
S 59.5898 60.4113 59.5388
|
| 17 |
+
S 59.6471 60.4627 59.7343
|
| 18 |
+
S 59.6762 60.5540 59.7883
|
| 19 |
+
S 59.6829 60.5631 59.6893
|
| 20 |
+
S 59.7361 60.6313 59.5460
|
| 21 |
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S 59.8475 60.7642 59.3931
|
| 22 |
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S 59.8954 60.7772 59.2832
|
| 23 |
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S 59.8792 60.7080 59.2836
|
| 24 |
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S 59.9634 60.7026 59.2438
|
| 25 |
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S 60.1564 60.7269 59.2274
|
| 26 |
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S 60.4001 60.7323 59.2514
|
| 27 |
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S 60.6767 60.7048 59.3164
|
| 28 |
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S 60.8657 60.7000 59.3860
|
| 29 |
+
S 60.9116 60.6344 59.5076
|
| 30 |
+
S 60.8897 60.4872 59.6042
|
| 31 |
+
S 60.9497 60.4281 59.7361
|
5v37_ligand_native_746/MCpath13.xyz
ADDED
|
@@ -0,0 +1,417 @@
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| 1 |
+
415
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| 2 |
+
415
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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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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 59.8025 60.1522 59.4228
|
| 27 |
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S 59.8041 60.1785 59.4048
|
| 28 |
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S 59.8116 60.3755 59.4811
|
| 29 |
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S 59.8692 60.5534 59.5531
|
| 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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S 59.4836 60.6472 59.5959
|
| 36 |
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S 59.3389 60.5452 59.4578
|
| 37 |
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S 59.2844 60.4871 59.4899
|
| 38 |
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S 59.1835 60.3608 59.6077
|
| 39 |
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S 59.1440 60.2624 59.7009
|
| 40 |
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S 59.1665 60.1989 59.7428
|
| 41 |
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|
| 42 |
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S 59.1929 60.1356 59.6648
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| 43 |
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|
| 44 |
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S 59.2829 60.3584 59.5011
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| 45 |
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S 59.2737 60.4676 59.5063
|
| 46 |
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S 59.2765 60.5047 59.6739
|
| 47 |
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S 59.2761 60.4549 59.6800
|
| 48 |
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S 59.3191 60.5066 59.6844
|
| 49 |
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S 59.3398 60.6654 59.6664
|
| 50 |
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S 59.3483 60.7412 59.6124
|
| 51 |
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S 59.2876 60.7911 59.6514
|
| 52 |
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S 59.2162 60.8957 59.7519
|
| 53 |
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S 59.2452 61.1519 59.8582
|
| 54 |
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S 59.2199 61.6613 59.8505
|
| 55 |
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S 59.1590 62.1049 59.8726
|
| 56 |
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S 59.1181 62.4026 59.7825
|
| 57 |
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S 59.1531 62.6149 59.6613
|
| 58 |
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S 59.2871 62.7671 59.6249
|
| 59 |
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S 59.3891 62.9188 59.4368
|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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S 59.6719 62.0733 59.4616
|
| 67 |
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S 59.5707 62.1404 59.4707
|
| 68 |
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S 59.5259 62.1528 59.5636
|
| 69 |
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S 59.4324 62.1485 59.6953
|
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5v37_ligand_native_746/MCpath14.xyz
ADDED
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| 195 |
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| 196 |
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| 197 |
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| 205 |
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| 206 |
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| 207 |
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| 208 |
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| 209 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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| 214 |
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| 215 |
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| 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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|
| 237 |
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|
| 238 |
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|
| 239 |
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|
| 240 |
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|
| 241 |
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|
| 242 |
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|
| 243 |
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|
| 244 |
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|
| 245 |
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|
| 246 |
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S 62.6291 63.3380 58.1390
|
| 247 |
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| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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| 253 |
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| 254 |
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5v37_ligand_native_746/MCpath16.xyz
ADDED
|
@@ -0,0 +1,545 @@
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| 1 |
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543
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| 2 |
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543
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| 3 |
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| 48 |
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| 49 |
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| 50 |
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S 59.5351 62.3424 59.4349
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| 54 |
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| 55 |
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| 57 |
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| 58 |
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| 59 |
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| 63 |
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| 64 |
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|
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5v37_ligand_native_746/MCpath18.xyz
ADDED
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| 1 |
+
1018
|
| 2 |
+
1018
|
| 3 |
+
S 59.0980 60.9690 59.4277
|
| 4 |
+
S 59.0897 60.9721 59.3232
|
| 5 |
+
S 59.1720 60.9735 59.2578
|
| 6 |
+
S 59.2358 60.9395 59.2360
|
| 7 |
+
S 59.2616 60.9168 59.1301
|
| 8 |
+
S 59.2687 60.9177 59.1398
|
| 9 |
+
S 59.2774 60.9465 59.1723
|
| 10 |
+
S 59.2857 61.0524 59.1916
|
| 11 |
+
S 59.2803 61.0937 59.2328
|
| 12 |
+
S 59.3256 61.0797 59.3982
|
| 13 |
+
S 59.3325 61.2077 59.5261
|
| 14 |
+
S 59.2395 61.3302 59.4840
|
| 15 |
+
S 59.2322 61.4131 59.4332
|
| 16 |
+
S 59.2865 61.4286 59.4948
|
| 17 |
+
S 59.3585 61.4913 59.5656
|
| 18 |
+
S 59.3343 61.4642 59.5795
|
| 19 |
+
S 59.3057 61.4996 59.5132
|
| 20 |
+
S 59.3112 61.5759 59.5335
|
| 21 |
+
S 59.3086 61.6073 59.5728
|
| 22 |
+
S 59.3738 61.5299 59.5740
|
| 23 |
+
S 59.4848 61.4481 59.5387
|
| 24 |
+
S 59.4912 61.4799 59.3756
|
| 25 |
+
S 59.4989 61.5601 59.1955
|
| 26 |
+
S 59.5834 61.5085 59.1938
|
| 27 |
+
S 59.5983 61.3568 59.2950
|
| 28 |
+
S 59.7202 61.2259 59.4799
|
| 29 |
+
S 59.7767 61.1808 59.5102
|
| 30 |
+
S 59.7200 61.2040 59.5224
|
| 31 |
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S 59.5539 61.2293 59.5875
|
| 32 |
+
S 59.4608 61.2634 59.6019
|
| 33 |
+
S 59.4505 61.3670 59.5532
|
| 34 |
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S 59.4361 61.4963 59.5944
|
| 35 |
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S 59.4270 61.6064 59.6451
|
| 36 |
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S 59.4668 61.6928 59.5846
|
| 37 |
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S 59.4355 61.7461 59.5453
|
| 38 |
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S 59.4090 61.6955 59.4931
|
| 39 |
+
S 59.4077 61.5904 59.3992
|
| 40 |
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S 59.3910 61.5657 59.4064
|
| 41 |
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S 59.3280 61.5485 59.3841
|
| 42 |
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S 59.3109 61.5587 59.3937
|
| 43 |
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S 59.5139 61.5606 59.4910
|
| 44 |
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S 59.7322 61.5464 59.4743
|
| 45 |
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S 59.7286 61.4514 59.4716
|
| 46 |
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S 59.6827 61.4490 59.4623
|
| 47 |
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S 59.5924 61.5312 59.5522
|
| 48 |
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S 59.5620 61.5418 59.5995
|
| 49 |
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S 59.6177 61.5363 59.5641
|
| 50 |
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S 59.6536 61.6320 59.5789
|
| 51 |
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S 59.7743 61.6474 59.6038
|
| 52 |
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S 59.7885 61.5874 59.6214
|
| 53 |
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S 59.6777 61.5652 59.5326
|
| 54 |
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S 59.6233 61.5384 59.4919
|
| 55 |
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S 59.4730 61.5803 59.4378
|
| 56 |
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S 59.3020 61.6291 59.3416
|
| 57 |
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S 59.2815 61.6217 59.3072
|
| 58 |
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S 59.4297 61.5752 59.3538
|
| 59 |
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S 59.5086 61.4558 59.4693
|
| 60 |
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S 59.4605 61.4191 59.6141
|
| 61 |
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S 59.4235 61.3780 59.6904
|
| 62 |
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S 59.4215 61.4213 59.6214
|
| 63 |
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S 59.4831 61.5121 59.5455
|
| 64 |
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S 59.6896 61.5669 59.5445
|
| 65 |
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S 59.8176 61.5578 59.4497
|
| 66 |
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S 59.8487 61.5307 59.3696
|
| 67 |
+
S 59.7658 61.5925 59.3141
|
| 68 |
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S 59.7057 61.6639 59.3702
|
| 69 |
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S 59.5430 61.6727 59.4830
|
| 70 |
+
S 59.3133 61.6122 59.6106
|
| 71 |
+
S 59.2421 61.5035 59.6721
|
| 72 |
+
S 59.3768 61.3881 59.6594
|
| 73 |
+
S 59.4819 61.3715 59.6404
|
| 74 |
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S 59.5159 61.4137 59.5333
|
| 75 |
+
S 59.6172 61.4186 59.4592
|
| 76 |
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S 59.6414 61.4094 59.5484
|
| 77 |
+
S 59.5028 61.4418 59.5777
|
| 78 |
+
S 59.2981 61.4613 59.4966
|
| 79 |
+
S 59.2997 61.3351 59.4398
|
| 80 |
+
S 59.3531 61.1461 59.4645
|
| 81 |
+
S 59.3193 61.1496 59.6094
|
| 82 |
+
S 59.2881 61.2281 59.6706
|
| 83 |
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S 59.3583 61.3235 59.6943
|
| 84 |
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S 59.3676 61.2824 59.7206
|
| 85 |
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S 59.3603 61.2855 59.7800
|
| 86 |
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S 59.4370 61.3167 59.8746
|
| 87 |
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S 59.4989 61.2761 60.1741
|
| 88 |
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S 59.4281 61.2237 60.6321
|
| 89 |
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S 59.3363 61.1777 61.1806
|
| 90 |
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S 59.1280 61.0717 61.5083
|
| 91 |
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S 58.9683 60.8181 61.7819
|
| 92 |
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S 58.9213 60.5380 61.9107
|
| 93 |
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S 58.7965 60.3595 61.8478
|
| 94 |
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S 58.6508 60.1868 61.7346
|
| 95 |
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S 58.4433 59.9905 61.5946
|
| 96 |
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S 58.2945 59.8302 61.4112
|
| 97 |
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S 58.2424 59.8110 61.1034
|
| 98 |
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S 58.2898 59.8842 60.7932
|
| 99 |
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S 58.3188 59.8530 60.4525
|
| 100 |
+
S 58.3248 59.7823 60.2660
|
| 101 |
+
S 58.4011 59.8028 60.2161
|
| 102 |
+
S 58.5145 59.8378 60.1164
|
| 103 |
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S 58.5796 59.8939 59.9827
|
| 104 |
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S 58.5722 59.9158 59.9341
|
| 105 |
+
S 58.4878 59.8671 60.0554
|
| 106 |
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S 58.3493 59.7684 60.0985
|
| 107 |
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S 58.2779 59.5960 60.1552
|
| 108 |
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S 58.2639 59.4356 60.2882
|
| 109 |
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S 58.2674 59.2903 60.4233
|
| 110 |
+
S 58.2779 59.2610 60.5067
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|
| 1020 |
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|
5v37_ligand_native_746/MCpath19.xyz
ADDED
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| 1 |
+
488
|
| 2 |
+
488
|
| 3 |
+
S 59.1944 61.0016 59.4245
|
| 4 |
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S 59.2145 61.0068 59.3423
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| 5 |
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| 6 |
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S 59.1868 60.9526 59.4282
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| 7 |
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S 59.2235 60.8888 59.4189
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| 8 |
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S 59.2812 60.9020 59.4157
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| 9 |
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S 59.3227 60.9934 59.4156
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| 10 |
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S 59.3252 61.0845 59.4747
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| 11 |
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S 59.3680 61.1948 59.5548
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| 12 |
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S 59.3791 61.2942 59.5777
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| 13 |
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S 59.4184 61.3225 59.3994
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| 14 |
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S 59.5186 61.2788 59.2151
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| 15 |
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S 59.6094 61.2016 59.1450
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| 16 |
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| 17 |
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S 59.5218 61.1690 59.1506
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| 18 |
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S 59.4385 61.2358 59.3374
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| 19 |
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S 59.3586 61.2426 59.4233
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| 20 |
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S 59.3043 61.2215 59.4524
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| 21 |
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S 59.2682 61.2574 59.5204
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| 22 |
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S 59.2824 61.3057 59.5425
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| 23 |
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S 59.2540 61.3438 59.5947
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| 24 |
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S 59.2267 61.3983 59.6243
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| 25 |
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S 59.2267 61.5087 59.5898
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| 26 |
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S 59.3049 61.5622 59.5720
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| 27 |
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S 59.4549 61.5363 59.4880
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| 28 |
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S 59.5224 61.4120 59.4690
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| 29 |
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S 59.5911 61.3268 59.5216
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| 30 |
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S 59.6239 61.3239 59.6466
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| 31 |
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| 32 |
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S 59.4297 61.4139 59.5120
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| 33 |
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| 34 |
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S 59.4848 61.6665 59.4952
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| 35 |
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| 36 |
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| 37 |
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S 59.6948 61.3747 59.4233
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| 38 |
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| 39 |
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S 59.6984 61.3730 59.3679
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| 40 |
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S 59.6370 61.4052 59.4366
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| 41 |
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S 59.5037 61.4900 59.4751
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| 42 |
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S 59.4514 61.5762 59.4607
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| 43 |
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S 59.4989 61.5448 59.5185
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| 44 |
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S 59.5220 61.5294 59.5917
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| 45 |
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| 46 |
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S 59.6986 61.4467 59.6576
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| 47 |
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S 59.7759 61.3796 59.5173
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| 48 |
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S 59.8348 61.3736 59.4543
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| 49 |
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S 59.8436 61.3505 59.4994
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| 50 |
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S 59.8523 61.3817 59.5076
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| 51 |
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S 59.8362 61.4474 59.4527
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| 52 |
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S 59.8368 61.5191 59.4450
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| 53 |
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S 59.8651 61.6421 59.4974
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| 54 |
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S 59.7303 61.6610 59.6053
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| 55 |
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S 59.5666 61.6250 59.6934
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| 56 |
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S 59.4613 61.6394 59.6921
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| 57 |
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S 59.4285 61.6235 59.7950
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| 58 |
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S 59.4170 61.5567 59.7774
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| 59 |
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S 59.3644 61.4904 59.6598
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| 60 |
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S 59.3864 61.4657 59.5656
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| 61 |
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S 59.3949 61.5342 59.6349
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| 62 |
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S 59.3311 61.5886 59.7025
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| 63 |
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S 59.3592 61.5996 59.7426
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| 64 |
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S 59.3896 61.6335 59.6773
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| 65 |
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S 59.4895 61.7189 59.5433
|
| 66 |
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S 59.6757 61.7860 59.4245
|
| 67 |
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S 59.7096 61.8700 59.3903
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| 68 |
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S 59.7171 61.9223 59.3607
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| 69 |
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S 59.6394 62.2722 59.3532
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| 70 |
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S 59.5278 62.6856 59.3057
|
| 71 |
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S 59.5420 63.1558 59.2702
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| 72 |
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S 59.5587 63.3607 59.2314
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| 73 |
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S 59.6288 63.5222 59.3013
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| 74 |
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S 59.6014 63.6249 59.3651
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| 75 |
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S 59.4570 63.7319 59.5350
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| 76 |
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S 59.2025 63.8422 59.6763
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| 77 |
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S 58.9276 63.9199 59.6608
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| 78 |
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S 58.7213 63.8008 59.6709
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| 79 |
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S 58.4268 63.6676 59.6388
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| 80 |
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S 58.1570 63.6404 59.6874
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| 81 |
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S 57.9724 63.6175 59.7667
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| 82 |
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S 57.8371 63.5660 59.9198
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| 83 |
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S 57.7744 63.4342 59.9859
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| 84 |
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S 57.6803 63.2779 59.9642
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| 85 |
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S 57.6236 63.0033 60.0028
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| 86 |
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S 57.5499 62.7596 60.0643
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| 87 |
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S 57.4776 62.5311 60.1598
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| 88 |
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S 57.4828 62.3114 60.2573
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| 89 |
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S 57.4308 62.0953 60.3933
|
| 90 |
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S 57.3159 61.8584 60.5252
|
| 91 |
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S 57.1584 61.6029 60.6539
|
| 92 |
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S 57.1100 61.4009 60.7440
|
| 93 |
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S 56.9087 61.2130 60.6893
|
| 94 |
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S 56.8211 61.1401 60.6596
|
| 95 |
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S 56.7872 61.1304 60.4515
|
| 96 |
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S 56.8334 61.0857 60.2199
|
| 97 |
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S 56.9386 61.0848 60.0693
|
| 98 |
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S 57.0302 61.1407 60.0282
|
| 99 |
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S 56.9277 61.1890 60.0412
|
| 100 |
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S 56.9122 61.3514 60.1547
|
| 101 |
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S 56.8247 61.5343 60.1210
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| 102 |
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S 56.7598 61.8035 60.0926
|
| 103 |
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S 56.7264 62.0350 60.1325
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| 104 |
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S 56.6271 62.1568 60.1393
|
| 105 |
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S 56.5636 62.2833 60.1187
|
| 106 |
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S 56.5767 62.4298 60.2291
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| 107 |
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S 56.5779 62.5937 60.2715
|
| 108 |
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S 56.5409 62.8273 60.2335
|
| 109 |
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S 56.4942 62.9992 60.1937
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| 110 |
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S 56.6538 63.0500 60.2737
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| 111 |
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S 56.7630 63.0059 60.2675
|
| 112 |
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S 56.8138 62.9720 60.1934
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| 113 |
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S 56.8848 62.8688 60.0147
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| 114 |
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S 57.0847 62.7741 60.0197
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| 115 |
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S 57.2918 62.7201 60.1229
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| 116 |
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S 57.3946 62.5929 60.1688
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| 117 |
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S 57.4019 62.5192 60.2161
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| 118 |
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S 57.3235 62.5715 60.2362
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| 119 |
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S 57.3474 62.6919 60.2476
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| 120 |
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S 57.5374 62.7680 60.2714
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| 121 |
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S 57.6632 62.6553 60.3115
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| 122 |
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S 57.7773 62.5419 60.3754
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| 123 |
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S 57.8299 62.4062 60.5035
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| 124 |
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S 57.8842 62.2449 60.6623
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| 125 |
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S 57.9367 62.1713 60.7204
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| 126 |
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S 57.8845 62.1024 60.6626
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| 127 |
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S 57.8935 62.1112 60.6300
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| 128 |
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S 57.8225 62.0912 60.5497
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| 129 |
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S 57.7138 62.1135 60.5115
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| 130 |
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S 57.6623 62.1895 60.5410
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| 131 |
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S 57.5672 62.3154 60.5546
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| 132 |
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S 57.4688 62.4044 60.5334
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| 133 |
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S 57.4063 62.5442 60.4650
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| 134 |
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S 57.3607 62.7395 60.4386
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| 135 |
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S 57.3321 62.9160 60.3327
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| 136 |
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S 57.3176 63.1752 60.2075
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| 137 |
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S 57.3415 63.4901 60.1713
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| 138 |
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S 57.3332 63.9565 60.1596
|
| 139 |
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S 57.3671 64.2937 60.1795
|
| 140 |
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S 57.4135 64.4923 60.1962
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| 141 |
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S 57.4209 64.6182 60.0778
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| 142 |
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S 57.4300 64.6975 60.1027
|
| 143 |
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S 57.5040 64.7930 60.1502
|
| 144 |
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S 57.5589 64.8633 60.0701
|
| 145 |
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S 57.5677 64.9133 60.0326
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| 146 |
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S 57.4864 64.7556 59.9595
|
| 147 |
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S 57.3848 64.6522 59.9066
|
| 148 |
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S 57.2964 64.5826 60.0451
|
| 149 |
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S 57.2013 64.5889 60.1728
|
| 150 |
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S 57.0781 64.6551 60.2459
|
| 151 |
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S 57.0270 64.6272 60.3545
|
| 152 |
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S 56.8636 64.6451 60.2920
|
| 153 |
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S 56.6542 64.6236 60.2487
|
| 154 |
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S 56.4215 64.6971 60.2778
|
| 155 |
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S 56.1439 64.6702 60.4238
|
| 156 |
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S 55.9726 64.6255 60.5089
|
| 157 |
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S 55.8733 64.4802 60.4917
|
| 158 |
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S 55.7286 64.2388 60.4417
|
| 159 |
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S 55.7180 64.0213 60.3677
|
| 160 |
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S 55.7795 63.8572 60.2859
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| 161 |
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S 55.7755 63.6788 60.2244
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| 162 |
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S 55.8373 63.5595 60.2188
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| 163 |
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S 55.9323 63.4432 60.3275
|
| 164 |
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S 55.9163 63.3597 60.4254
|
| 165 |
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|
| 481 |
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S 53.7695 80.3982 67.7103
|
| 482 |
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S 53.7846 80.4471 67.7640
|
| 483 |
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S 53.8035 80.4865 67.8838
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| 484 |
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S 53.8839 80.6259 68.0033
|
| 485 |
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S 53.8136 80.8232 68.0879
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| 486 |
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S 53.6836 81.0886 68.1324
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| 487 |
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S 53.5574 81.2803 68.2676
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| 488 |
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S 53.3951 81.4317 68.4386
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| 489 |
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S 53.2638 81.6223 68.7070
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| 490 |
+
S 53.1449 81.8209 68.9977
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5v37_ligand_native_746/MCpath2.xyz
ADDED
|
@@ -0,0 +1,567 @@
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| 1 |
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565
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| 2 |
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565
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| 3 |
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| 4 |
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| 38 |
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| 40 |
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| 41 |
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| 42 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 56 |
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| 67 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 75 |
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| 76 |
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| 80 |
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| 81 |
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|
5v37_ligand_native_746/MCpath20.xyz
ADDED
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|
| 1 |
+
1169
|
| 2 |
+
1169
|
| 3 |
+
S 59.0349 60.7979 59.3947
|
| 4 |
+
S 59.1061 60.7950 59.5295
|
| 5 |
+
S 59.1669 60.7962 59.5895
|
| 6 |
+
S 59.2291 60.8046 59.5281
|
| 7 |
+
S 59.2904 60.8015 59.4949
|
| 8 |
+
S 59.3552 60.7512 59.5360
|
| 9 |
+
S 59.3132 60.6897 59.6090
|
| 10 |
+
S 59.2101 60.5401 59.6832
|
| 11 |
+
S 59.1177 60.4856 59.6082
|
| 12 |
+
S 59.0995 60.4802 59.5497
|
| 13 |
+
S 59.0751 60.4827 59.4951
|
| 14 |
+
S 59.1750 60.5114 59.5109
|
| 15 |
+
S 59.3510 60.5446 59.5620
|
| 16 |
+
S 59.5152 60.6040 59.5716
|
| 17 |
+
S 59.6289 60.7888 59.4380
|
| 18 |
+
S 59.7440 60.9684 59.3958
|
| 19 |
+
S 59.8521 61.2227 59.4313
|
| 20 |
+
S 59.7871 61.3914 59.3951
|
| 21 |
+
S 59.7657 61.4927 59.4090
|
| 22 |
+
S 59.7202 61.5879 59.4278
|
| 23 |
+
S 59.7202 61.6018 59.4663
|
| 24 |
+
S 59.7030 61.5037 59.5005
|
| 25 |
+
S 59.6903 61.2891 59.4291
|
| 26 |
+
S 59.6115 61.1632 59.3382
|
| 27 |
+
S 59.4391 61.2634 59.2531
|
| 28 |
+
S 59.3283 61.3868 59.2482
|
| 29 |
+
S 59.2931 61.4361 59.4277
|
| 30 |
+
S 59.2654 61.5199 59.5368
|
| 31 |
+
S 59.2607 61.6066 59.6274
|
| 32 |
+
S 59.2949 61.5540 59.6791
|
| 33 |
+
S 59.4012 61.4450 59.6798
|
| 34 |
+
S 59.4634 61.4432 59.6459
|
| 35 |
+
S 59.4892 61.5221 59.5904
|
| 36 |
+
S 59.5666 61.6386 59.6330
|
| 37 |
+
S 59.6540 61.7369 59.6605
|
| 38 |
+
S 59.6474 61.6989 59.6021
|
| 39 |
+
S 59.5917 61.6551 59.5907
|
| 40 |
+
S 59.5886 61.5912 59.6499
|
| 41 |
+
S 59.5674 61.5958 59.7266
|
| 42 |
+
S 59.4738 61.6031 59.7014
|
| 43 |
+
S 59.4165 61.5059 59.6067
|
| 44 |
+
S 59.3509 61.4509 59.5618
|
| 45 |
+
S 59.3279 61.3908 59.5111
|
| 46 |
+
S 59.3733 61.3632 59.5606
|
| 47 |
+
S 59.4703 61.3245 59.5114
|
| 48 |
+
S 59.5225 61.2539 59.4246
|
| 49 |
+
S 59.5730 61.2932 59.3683
|
| 50 |
+
S 59.6042 61.4068 59.4101
|
| 51 |
+
S 59.5840 61.5060 59.4125
|
| 52 |
+
S 59.5492 61.6632 59.3689
|
| 53 |
+
S 59.5835 61.7083 59.3625
|
| 54 |
+
S 59.6856 61.6715 59.3362
|
| 55 |
+
S 59.7427 61.6396 59.3474
|
| 56 |
+
S 59.7536 61.6335 59.5355
|
| 57 |
+
S 59.6930 61.6055 59.5411
|
| 58 |
+
S 59.5221 61.5004 59.5029
|
| 59 |
+
S 59.4280 61.4499 59.4837
|
| 60 |
+
S 59.3618 61.4202 59.3894
|
| 61 |
+
S 59.4503 61.3657 59.3443
|
| 62 |
+
S 59.5848 61.2867 59.3777
|
| 63 |
+
S 59.6506 61.2650 59.3170
|
| 64 |
+
S 59.6519 61.2943 59.2997
|
| 65 |
+
S 59.6487 61.4078 59.3693
|
| 66 |
+
S 59.7240 61.5684 59.3135
|
| 67 |
+
S 59.7432 61.6583 59.3764
|
| 68 |
+
S 59.6928 61.7595 59.5220
|
| 69 |
+
S 59.5938 61.7907 59.6787
|
| 70 |
+
S 59.4976 61.7374 59.7530
|
| 71 |
+
S 59.4014 61.6566 59.7424
|
| 72 |
+
S 59.3353 61.5701 59.8147
|
| 73 |
+
S 59.2472 61.6344 59.8313
|
| 74 |
+
S 59.1649 61.7254 59.7710
|
| 75 |
+
S 59.1668 61.8463 59.7526
|
| 76 |
+
S 59.1514 62.0208 59.7522
|
| 77 |
+
S 59.1096 62.3225 59.7304
|
| 78 |
+
S 59.1401 62.6942 59.7591
|
| 79 |
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S 54.5332 83.5328 68.3196
|
| 1011 |
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S 54.3834 83.5783 68.2869
|
| 1012 |
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S 54.3047 83.6388 68.2043
|
| 1013 |
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| 1014 |
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S 54.3665 83.6844 67.7173
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| 1015 |
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S 54.4285 83.6198 67.5439
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| 1016 |
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S 54.5177 83.6077 67.3402
|
| 1017 |
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| 1018 |
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S 54.5263 83.8138 67.1823
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| 1019 |
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| 1020 |
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S 54.4115 84.3031 67.3352
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| 1021 |
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S 54.4641 84.5138 67.4260
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| 1022 |
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| 1023 |
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S 54.3723 84.6063 67.4129
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| 1024 |
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S 54.4124 84.4898 67.4752
|
| 1025 |
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S 54.4389 84.4722 67.5100
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| 1026 |
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S 54.4835 84.5639 67.5311
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| 1027 |
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| 1028 |
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S 54.4179 84.5633 67.6335
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S 54.4196 84.5677 67.6030
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| 1030 |
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S 54.4498 84.5199 67.4651
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| 1032 |
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S 54.4276 84.5491 67.4262
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| 1033 |
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| 1034 |
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S 54.2968 84.5283 67.5288
|
| 1035 |
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S 54.2982 84.5263 67.5509
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| 1036 |
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S 54.3601 84.5907 67.3788
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| 1037 |
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|
| 1038 |
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S 54.5477 84.6910 67.0873
|
| 1039 |
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S 54.6151 84.6800 67.1732
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| 1040 |
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| 1041 |
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S 54.6272 84.6950 67.2987
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| 1042 |
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S 54.6112 84.6938 67.2921
|
| 1043 |
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S 54.5861 84.8071 67.2382
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| 1044 |
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S 54.4929 84.9498 67.2189
|
| 1045 |
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S 54.4439 85.1264 67.3015
|
| 1046 |
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S 54.4582 85.2954 67.3984
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| 1047 |
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S 54.3906 85.4768 67.4294
|
| 1048 |
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| 1049 |
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| 1050 |
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| 1051 |
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| 1052 |
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S 53.7874 85.3320 66.6362
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| 1053 |
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S 53.7368 85.3596 66.5796
|
| 1054 |
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| 1055 |
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| 1058 |
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|
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| 1060 |
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| 1061 |
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| 1062 |
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S 53.3382 85.3984 65.5840
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| 1063 |
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| 1064 |
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| 1065 |
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|
| 1066 |
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S 53.4195 85.5809 65.8331
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| 1067 |
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S 53.2988 85.5769 65.8654
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| 1068 |
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| 1070 |
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| 1071 |
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S 52.9269 85.4955 66.0582
|
| 1072 |
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S 52.7993 85.4664 66.1424
|
| 1073 |
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S 52.5409 85.4288 66.2484
|
| 1074 |
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S 52.3085 85.4064 66.3952
|
| 1075 |
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S 52.1634 85.3540 66.5127
|
| 1076 |
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S 52.0247 85.3432 66.5882
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| 1077 |
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S 52.0291 85.1951 66.6456
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| 1078 |
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S 52.0665 85.1272 66.6142
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| 1079 |
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S 52.0363 85.0619 66.5923
|
| 1080 |
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S 52.1458 84.9280 66.6618
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| 1081 |
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S 52.1272 84.7687 66.5748
|
| 1082 |
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S 52.1118 84.7203 66.5366
|
| 1083 |
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S 52.0091 84.8241 66.5877
|
| 1084 |
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|
| 1085 |
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S 51.8941 84.8139 66.5165
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| 1086 |
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S 51.8953 84.8694 66.3425
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| 1087 |
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S 51.8646 84.9475 66.2676
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| 1088 |
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|
| 1089 |
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|
| 1090 |
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|
| 1091 |
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S 51.6080 84.7107 66.3720
|
| 1092 |
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S 51.5562 84.5418 66.4042
|
| 1093 |
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S 51.4369 84.3700 66.4761
|
| 1094 |
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S 51.3374 84.1476 66.4810
|
| 1095 |
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S 51.3146 83.9674 66.4819
|
| 1096 |
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S 51.3538 83.7874 66.5179
|
| 1097 |
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S 51.3410 83.7165 66.5642
|
| 1098 |
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S 51.3291 83.6330 66.5553
|
| 1099 |
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S 51.4083 83.5573 66.6655
|
| 1100 |
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S 51.4640 83.5393 66.7953
|
| 1101 |
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S 51.5983 83.5680 66.8414
|
| 1102 |
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|
| 1103 |
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|
| 1104 |
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|
| 1105 |
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|
| 1106 |
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|
| 1107 |
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|
| 1108 |
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|
| 1109 |
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|
| 1110 |
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|
| 1111 |
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|
| 1112 |
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S 52.8079 82.6957 67.1690
|
| 1113 |
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|
| 1114 |
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S 52.6967 82.6920 67.2704
|
| 1115 |
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|
| 1116 |
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|
| 1117 |
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|
| 1118 |
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|
| 1119 |
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S 52.5252 82.8487 67.3397
|
| 1120 |
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|
| 1121 |
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|
| 1122 |
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|
| 1123 |
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|
| 1124 |
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|
| 1125 |
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|
| 1126 |
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|
| 1127 |
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S 52.9081 83.3446 67.6999
|
| 1128 |
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|
| 1129 |
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|
| 1130 |
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|
| 1131 |
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|
| 1132 |
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S 52.5843 83.7564 67.7704
|
| 1133 |
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|
| 1134 |
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S 52.7797 83.9316 67.7625
|
| 1135 |
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S 52.8493 84.0136 67.7370
|
| 1136 |
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S 52.8963 84.0772 67.7175
|
| 1137 |
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S 52.8082 84.1694 67.8362
|
| 1138 |
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S 52.7212 84.2556 67.7321
|
| 1139 |
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S 52.5942 84.3720 67.7078
|
| 1140 |
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S 52.4635 84.4379 67.8067
|
| 1141 |
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S 52.5370 84.4373 67.6964
|
| 1142 |
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S 52.5504 84.5405 67.7892
|
| 1143 |
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|
| 1144 |
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|
| 1145 |
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S 52.6483 84.7729 67.5903
|
| 1146 |
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S 52.8173 84.9013 67.5171
|
| 1147 |
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S 53.0542 85.0112 67.5510
|
| 1148 |
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S 53.2796 85.1761 67.6923
|
| 1149 |
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S 53.4338 85.3155 67.7840
|
| 1150 |
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|
| 1151 |
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|
| 1152 |
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S 53.4959 85.3092 67.7025
|
| 1153 |
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S 53.3477 85.4168 67.7359
|
| 1154 |
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S 53.3351 85.5266 67.7580
|
| 1155 |
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S 53.3692 85.5708 67.7366
|
| 1156 |
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S 53.3620 85.5548 67.7602
|
| 1157 |
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S 53.4217 85.3724 67.7426
|
| 1158 |
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S 53.4495 85.2711 67.6364
|
| 1159 |
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S 53.4651 85.3296 67.6272
|
| 1160 |
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S 53.4999 85.4781 67.5754
|
| 1161 |
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S 53.4160 85.6339 67.4427
|
| 1162 |
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S 53.2756 85.4850 67.1348
|
| 1163 |
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|
| 1164 |
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S 53.2254 85.5878 66.9802
|
| 1165 |
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S 53.2237 85.5085 66.9366
|
| 1166 |
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S 53.2824 85.5958 66.9803
|
| 1167 |
+
S 53.3608 85.5024 66.9774
|
| 1168 |
+
S 53.4218 85.5129 67.0345
|
| 1169 |
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|
| 1170 |
+
S 53.5079 85.5182 66.9307
|
| 1171 |
+
S 53.5074 85.5892 66.9887
|
5v37_ligand_native_746/MCpath21.xyz
ADDED
|
@@ -0,0 +1,5 @@
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+
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|
| 2 |
+
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|
| 3 |
+
S 59.1108 60.6664 59.4863
|
| 4 |
+
S 59.0185 60.7425 59.5185
|
| 5 |
+
S 58.8870 60.8125 59.5638
|
5v37_ligand_native_746/MCpath22.xyz
ADDED
|
@@ -0,0 +1,69 @@
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+
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+
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| 3 |
+
S 59.1473 61.0573 59.4221
|
| 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 59.4147 61.2150 59.3742
|
| 13 |
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|
| 14 |
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S 59.3605 61.5928 59.4307
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 59.4972 61.5655 59.3759
|
| 18 |
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S 59.5243 61.5201 59.3500
|
| 19 |
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S 59.5916 61.5116 59.3333
|
| 20 |
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S 59.6597 61.5117 59.4008
|
| 21 |
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S 59.6951 61.5155 59.4475
|
| 22 |
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S 59.6934 61.4512 59.5871
|
| 23 |
+
S 59.5454 61.3545 59.6474
|
| 24 |
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S 59.3892 61.2637 59.5988
|
| 25 |
+
S 59.3198 61.2332 59.5610
|
| 26 |
+
S 59.2343 61.2613 59.4612
|
| 27 |
+
S 59.3294 61.3688 59.3866
|
| 28 |
+
S 59.4492 61.4423 59.5137
|
| 29 |
+
S 59.6283 61.5464 59.5757
|
| 30 |
+
S 59.8400 61.6177 59.5386
|
| 31 |
+
S 59.9281 61.6355 59.5570
|
| 32 |
+
S 60.0233 61.5861 59.5269
|
| 33 |
+
S 60.2206 61.5587 59.4085
|
| 34 |
+
S 60.4111 61.5226 59.3309
|
| 35 |
+
S 60.5957 61.5459 59.2561
|
| 36 |
+
S 60.8465 61.5356 59.2136
|
| 37 |
+
S 61.0302 61.4331 59.1616
|
| 38 |
+
S 61.1002 61.3135 59.0995
|
| 39 |
+
S 61.1530 61.2608 59.0848
|
| 40 |
+
S 61.1047 61.2624 59.0878
|
| 41 |
+
S 61.0296 61.2693 59.0950
|
| 42 |
+
S 60.9656 61.2693 59.0943
|
| 43 |
+
S 60.9884 61.3115 59.0794
|
| 44 |
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S 60.9744 61.3142 59.0676
|
| 45 |
+
S 61.0090 61.3782 59.1277
|
| 46 |
+
S 61.0657 61.4256 59.2144
|
| 47 |
+
S 61.1279 61.5358 59.3333
|
| 48 |
+
S 61.2314 61.5367 59.3163
|
| 49 |
+
S 61.3200 61.4822 59.3372
|
| 50 |
+
S 61.4564 61.4049 59.4128
|
| 51 |
+
S 61.5263 61.3634 59.4362
|
| 52 |
+
S 61.4602 61.3506 59.3747
|
| 53 |
+
S 61.4449 61.4019 59.2922
|
| 54 |
+
S 61.4448 61.5096 59.2447
|
| 55 |
+
S 61.3839 61.6098 59.1408
|
| 56 |
+
S 61.3324 61.6983 59.1017
|
| 57 |
+
S 61.2101 61.7589 59.1630
|
| 58 |
+
S 61.1297 61.6559 59.2650
|
| 59 |
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S 61.1328 61.5283 59.3800
|
| 60 |
+
S 61.1930 61.4817 59.4815
|
| 61 |
+
S 61.2838 61.4476 59.5399
|
| 62 |
+
S 61.3187 61.4672 59.4681
|
| 63 |
+
S 61.3932 61.4810 59.3573
|
| 64 |
+
S 61.4124 61.4823 59.3092
|
| 65 |
+
S 61.4192 61.5078 59.3054
|
| 66 |
+
S 61.4931 61.4889 59.3347
|
| 67 |
+
S 61.6702 61.5393 59.3685
|
| 68 |
+
S 61.8334 61.5259 59.3513
|
| 69 |
+
S 61.9099 61.4963 59.3391
|
5v37_ligand_native_746/MCpath23.xyz
ADDED
|
@@ -0,0 +1,295 @@
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| 1 |
+
293
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| 2 |
+
293
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| 3 |
+
S 59.2559 61.0616 59.3122
|
| 4 |
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S 59.2428 60.9901 59.3273
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| 5 |
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| 6 |
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| 7 |
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S 59.2327 61.0593 59.5684
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| 8 |
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| 9 |
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| 10 |
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| 12 |
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S 59.4313 61.2875 59.3143
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| 13 |
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S 59.4668 61.1624 59.4151
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| 14 |
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S 59.4086 61.1676 59.5409
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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S 59.5982 61.2939 59.5442
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| 22 |
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| 23 |
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S 59.5815 61.2787 59.3943
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| 24 |
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S 59.6025 61.3854 59.3976
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| 25 |
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| 26 |
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S 59.6876 61.3696 59.3600
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| 27 |
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S 59.6429 61.4075 59.3812
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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S 59.4913 61.3848 59.5790
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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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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 62 |
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| 63 |
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| 64 |
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| 66 |
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S 59.5571 61.4026 59.8047
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| 67 |
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S 59.6189 61.4568 59.7141
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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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S 59.6631 62.1569 59.4362
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| 74 |
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| 75 |
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S 59.4589 63.2354 59.5418
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| 76 |
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S 59.2356 63.5499 59.7006
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| 77 |
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S 59.0271 63.8629 59.6649
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S 58.9277 64.0124 59.6413
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S 58.7921 63.9926 59.8201
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| 80 |
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S 58.6695 63.7845 59.9695
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| 81 |
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S 58.6242 63.5895 59.9719
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| 82 |
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S 58.5721 63.6024 59.9059
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| 83 |
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S 58.4271 63.5654 59.8566
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S 58.2831 63.5063 59.9061
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S 58.4051 63.3874 60.1615
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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S 58.5093 63.0148 60.2357
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| 91 |
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S 58.5151 62.9597 60.1743
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| 92 |
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| 93 |
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| 94 |
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S 58.3501 63.2014 60.2434
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| 95 |
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| 96 |
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S 58.2715 63.4796 60.4074
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| 97 |
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S 58.2127 63.5370 60.5017
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S 58.2429 63.6141 60.5271
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| 99 |
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S 58.2956 63.7226 60.5724
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| 100 |
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S 58.3021 63.7589 60.5756
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| 101 |
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S 58.3037 63.7938 60.6178
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S 58.4267 63.8401 60.7894
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S 58.5288 63.8306 60.8085
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S 58.6447 63.7973 60.6991
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S 58.7541 63.7617 60.6052
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| 106 |
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S 58.7185 63.6784 60.6333
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S 58.6387 63.6408 60.6688
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| 108 |
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S 58.5780 63.7292 60.6143
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| 109 |
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S 58.5834 63.7628 60.4554
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| 110 |
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S 58.5582 63.7246 60.3433
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| 111 |
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S 58.5166 63.7817 60.2998
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| 112 |
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S 58.5150 63.8174 60.2897
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| 113 |
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| 114 |
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S 58.5135 63.7812 60.3556
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| 115 |
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S 58.5392 63.7303 60.3714
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S 58.5621 63.6036 60.3252
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S 58.6348 63.5106 60.3639
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| 118 |
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S 58.7316 63.4789 60.4482
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| 119 |
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S 58.7912 63.4412 60.4376
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S 61.1884 64.1738 60.6605
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S 61.0562 64.1242 60.4692
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S 61.0027 64.0978 60.3966
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| 216 |
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S 60.9654 64.1339 60.5417
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| 219 |
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S 61.0429 64.1851 60.4855
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| 220 |
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| 224 |
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S 61.4285 64.3457 60.5881
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S 61.4584 64.5012 60.5205
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| 227 |
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S 61.4709 64.5627 60.4778
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| 228 |
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S 61.4802 64.6422 60.4002
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| 229 |
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S 61.5077 64.7546 60.3791
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| 230 |
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S 61.5542 64.7624 60.4239
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| 231 |
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S 61.5556 64.7895 60.2674
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| 232 |
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S 61.5435 64.8929 60.2083
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| 233 |
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S 61.5518 64.9782 60.1967
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| 234 |
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S 61.5246 65.0748 60.2145
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| 235 |
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S 61.3648 65.1848 60.2986
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| 236 |
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S 61.2647 65.3694 60.3607
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| 237 |
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S 61.1678 65.5856 60.4713
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S 61.1308 65.9283 60.4965
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| 239 |
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| 240 |
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S 61.2084 66.1600 60.5467
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| 241 |
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S 61.2731 66.0927 60.4801
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S 61.2592 66.0585 60.4126
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| 243 |
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S 61.2630 65.9374 60.3561
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| 244 |
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S 61.2333 65.8069 60.2738
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| 245 |
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S 61.1521 65.8104 60.2192
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| 246 |
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S 61.1022 65.8773 60.1433
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| 247 |
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S 61.0407 65.9446 60.0747
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| 248 |
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S 60.9598 66.0652 60.1665
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| 249 |
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S 60.9556 66.1870 60.2959
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| 250 |
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S 61.0275 66.2799 60.3539
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| 251 |
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S 61.0377 66.3484 60.3113
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| 252 |
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S 60.9630 66.4005 60.2607
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| 253 |
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S 60.9832 66.4320 60.2489
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| 254 |
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S 61.0086 66.3669 60.2122
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| 255 |
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S 61.0189 66.2013 60.2097
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| 256 |
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S 61.0450 66.0958 60.1885
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| 257 |
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S 61.0907 66.0977 60.1377
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| 258 |
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S 61.2253 66.0957 60.2108
|
| 259 |
+
S 61.3732 66.1141 60.3414
|
| 260 |
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S 61.5330 66.2831 60.5020
|
| 261 |
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S 61.6621 66.4282 60.7497
|
| 262 |
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S 61.6701 66.4982 60.8303
|
| 263 |
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S 61.6955 66.5970 60.7507
|
| 264 |
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S 61.7059 66.5625 60.6732
|
| 265 |
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S 61.7363 66.5605 60.5185
|
| 266 |
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S 61.7755 66.5015 60.4239
|
| 267 |
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S 61.7967 66.5721 60.4224
|
| 268 |
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S 61.7737 66.6396 60.4510
|
| 269 |
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S 61.7033 66.7367 60.5188
|
| 270 |
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S 61.7524 66.7262 60.4569
|
| 271 |
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S 61.8449 66.6651 60.3781
|
| 272 |
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S 61.9469 66.6417 60.3480
|
| 273 |
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S 62.2435 66.5771 60.4265
|
| 274 |
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S 62.6799 66.6093 60.4114
|
| 275 |
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S 63.0862 66.4722 60.3385
|
| 276 |
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S 63.3043 66.2340 60.1745
|
| 277 |
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S 63.3706 65.8835 60.0317
|
| 278 |
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S 63.4641 65.6117 59.8616
|
| 279 |
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S 63.5424 65.3436 59.6865
|
| 280 |
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S 63.4961 65.1615 59.5080
|
| 281 |
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S 63.4734 65.0131 59.3097
|
| 282 |
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S 63.4844 64.9068 59.1832
|
| 283 |
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S 63.4921 64.8755 59.0767
|
| 284 |
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S 63.4939 64.8268 59.0493
|
| 285 |
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S 63.5729 64.6740 59.0388
|
| 286 |
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S 63.6814 64.5642 59.0330
|
| 287 |
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S 63.7348 64.4427 58.9884
|
| 288 |
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S 63.6952 64.3740 58.9970
|
| 289 |
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S 63.5994 64.4285 59.0506
|
| 290 |
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S 63.5252 64.5241 59.0780
|
| 291 |
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S 63.5599 64.5495 59.0789
|
| 292 |
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S 63.6868 64.5021 59.0298
|
| 293 |
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S 63.8532 64.4534 59.0722
|
| 294 |
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S 64.1700 64.4947 58.9847
|
| 295 |
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S 64.3990 64.4110 58.8984
|
5v37_ligand_native_746/MCpath25.xyz
ADDED
|
@@ -0,0 +1,48 @@
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|
| 1 |
+
46
|
| 2 |
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46
|
| 3 |
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S 59.2660 61.0969 59.2902
|
| 4 |
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|
| 5 |
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|
| 6 |
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S 59.3839 61.0159 59.3966
|
| 7 |
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|
| 8 |
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|
| 9 |
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S 59.4336 61.1672 59.3690
|
| 10 |
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|
| 11 |
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|
| 12 |
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S 59.3864 61.4110 59.4426
|
| 13 |
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S 59.3902 61.4306 59.5546
|
| 14 |
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S 59.3947 61.4566 59.5121
|
| 15 |
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S 59.3700 61.3847 59.4848
|
| 16 |
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S 59.3423 61.2596 59.4375
|
| 17 |
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S 59.3784 61.1342 59.4603
|
| 18 |
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S 59.5062 61.1062 59.4792
|
| 19 |
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S 59.6408 61.1898 59.6581
|
| 20 |
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S 59.6470 61.2474 59.7483
|
| 21 |
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S 59.6282 61.3148 59.7702
|
| 22 |
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S 59.5220 61.3892 59.7191
|
| 23 |
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S 59.4604 61.3640 59.6206
|
| 24 |
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S 59.4358 61.2559 59.5973
|
| 25 |
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S 59.4247 61.2416 59.4620
|
| 26 |
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S 59.5447 61.2448 59.3562
|
| 27 |
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S 59.6737 61.3019 59.3486
|
| 28 |
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S 59.6599 61.4268 59.3246
|
| 29 |
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S 59.6677 61.4891 59.2848
|
| 30 |
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S 59.7014 61.4858 59.3323
|
| 31 |
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S 59.6308 61.4637 59.4240
|
| 32 |
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S 59.6633 61.4554 59.3841
|
| 33 |
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S 59.6451 61.4056 59.2951
|
| 34 |
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S 59.6000 61.3565 59.2661
|
| 35 |
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S 59.6190 61.4141 59.2392
|
| 36 |
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S 59.7520 61.4706 59.3087
|
| 37 |
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S 59.8758 61.5465 59.3524
|
| 38 |
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S 59.9161 61.6492 59.3991
|
| 39 |
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S 59.8968 61.7447 59.3848
|
| 40 |
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S 59.9576 61.6987 59.4207
|
| 41 |
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|
| 42 |
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|
| 43 |
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S 61.0573 61.5588 59.1834
|
| 44 |
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S 61.2195 61.4407 59.1230
|
| 45 |
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S 61.2714 61.3125 59.0588
|
| 46 |
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S 61.2041 61.2896 59.0187
|
| 47 |
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S 61.1374 61.2790 58.9405
|
| 48 |
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S 61.1078 61.2954 58.8676
|
5v37_ligand_native_746/MCpath26.xyz
ADDED
|
@@ -0,0 +1,191 @@
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|
| 1 |
+
189
|
| 2 |
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189
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| 3 |
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| 4 |
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| 19 |
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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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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 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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| 145 |
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S 59.3906 64.3734 59.3054
|
| 146 |
+
S 59.4262 64.3508 59.3199
|
| 147 |
+
S 59.4023 64.3676 59.3904
|
| 148 |
+
S 59.3689 64.3687 59.4118
|
| 149 |
+
S 59.3861 64.3121 59.3740
|
| 150 |
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S 59.4034 64.3282 59.3165
|
| 151 |
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S 59.3792 64.3470 59.3724
|
| 152 |
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S 59.3488 64.3158 59.3878
|
| 153 |
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S 59.3107 64.3601 59.4253
|
| 154 |
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S 59.3862 64.4077 59.4542
|
| 155 |
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S 59.5855 64.4578 59.3948
|
| 156 |
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S 59.7144 64.5652 59.3351
|
| 157 |
+
S 59.8019 64.6613 59.3185
|
| 158 |
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S 59.9098 64.7083 59.2493
|
| 159 |
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S 60.1136 64.6991 59.2130
|
| 160 |
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S 60.3796 64.7152 59.2026
|
| 161 |
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S 60.5890 64.7673 59.1588
|
| 162 |
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S 60.7578 64.7116 59.0932
|
| 163 |
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S 60.9727 64.7017 59.0132
|
| 164 |
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S 61.0118 64.6859 58.9904
|
| 165 |
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S 60.9810 64.6580 59.0383
|
| 166 |
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S 60.9708 64.6657 59.0059
|
| 167 |
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S 60.9583 64.7298 58.9530
|
| 168 |
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S 61.0496 64.8695 58.8457
|
| 169 |
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S 61.1331 64.9105 58.7146
|
| 170 |
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S 61.2339 65.0339 58.6457
|
| 171 |
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S 61.3126 65.1379 58.5483
|
| 172 |
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S 61.3049 65.2690 58.5271
|
| 173 |
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S 61.3228 65.3956 58.5727
|
| 174 |
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S 61.4429 65.4235 58.5445
|
| 175 |
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S 61.6494 65.3951 58.3678
|
| 176 |
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S 61.7853 65.3906 58.1982
|
| 177 |
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S 61.8834 65.4089 58.0202
|
| 178 |
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S 61.9121 65.4467 57.8642
|
| 179 |
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S 61.8416 65.3884 57.7321
|
| 180 |
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S 61.7333 65.3255 57.6459
|
| 181 |
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S 61.7047 65.2897 57.5545
|
| 182 |
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S 61.7508 65.2845 57.4405
|
| 183 |
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S 61.8889 65.3139 57.3982
|
| 184 |
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S 62.1105 65.2515 57.3261
|
| 185 |
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S 62.3912 65.1070 57.3232
|
| 186 |
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S 62.5331 65.0398 57.3763
|
| 187 |
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S 62.6938 65.0113 57.3382
|
| 188 |
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S 62.8228 64.8168 57.2611
|
| 189 |
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S 62.8856 64.5283 57.1173
|
| 190 |
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S 62.8827 64.2090 57.0809
|
| 191 |
+
S 62.9305 63.8654 57.0567
|
5v37_ligand_native_746/MCpath27.xyz
ADDED
|
@@ -0,0 +1,97 @@
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| 1 |
+
95
|
| 2 |
+
95
|
| 3 |
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S 59.3834 60.8124 59.3860
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| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 59.3021 60.7284 59.4917
|
| 18 |
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S 59.3165 60.7397 59.4415
|
| 19 |
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S 59.3431 60.7937 59.4797
|
| 20 |
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S 59.3499 60.8194 59.4171
|
| 21 |
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|
| 22 |
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|
| 23 |
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S 59.7522 60.6371 59.2622
|
| 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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S 59.6352 60.2829 59.4813
|
| 30 |
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S 59.6152 60.2471 59.5627
|
| 31 |
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|
| 32 |
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S 59.6149 60.2343 59.4364
|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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S 59.5350 60.4383 59.5867
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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S 59.4895 60.3361 59.7101
|
| 69 |
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S 59.5437 60.2740 59.5962
|
| 70 |
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S 59.6136 60.2223 59.5622
|
| 71 |
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S 59.6116 60.3368 59.5565
|
| 72 |
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|
| 73 |
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S 59.3633 60.6159 59.6186
|
| 74 |
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S 59.3534 60.7772 59.6589
|
| 75 |
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|
| 76 |
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S 59.3222 60.7612 59.5711
|
| 77 |
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S 59.4563 60.6489 59.5465
|
| 78 |
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|
| 79 |
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S 59.6894 60.4132 59.6277
|
| 80 |
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S 59.6446 60.4058 59.6446
|
| 81 |
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S 59.5679 60.4443 59.6851
|
| 82 |
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S 59.5072 60.5893 59.7233
|
| 83 |
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S 59.4629 60.6743 59.6720
|
| 84 |
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S 59.4018 60.7092 59.7149
|
| 85 |
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S 59.2346 60.6700 59.7332
|
| 86 |
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|
| 87 |
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S 59.0763 60.5707 59.8546
|
| 88 |
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S 59.0797 60.4808 59.8192
|
| 89 |
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S 59.1259 60.3242 59.8412
|
| 90 |
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|
| 91 |
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S 59.5019 60.2867 59.5628
|
| 92 |
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S 59.7191 60.2776 59.5303
|
| 93 |
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S 59.7685 60.2538 59.5334
|
| 94 |
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S 59.8375 60.2001 59.4556
|
| 95 |
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S 59.9159 60.1921 59.4244
|
| 96 |
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S 60.1007 60.2764 59.4283
|
| 97 |
+
S 60.8730 60.2991 59.4064
|
5v37_ligand_native_746/MCpath28.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
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|
| 4 |
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|
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|
| 6 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 59.7445 60.6749 59.5560
|
| 28 |
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S 59.7950 60.6160 59.6646
|
| 29 |
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S 59.7709 60.5738 59.5935
|
| 30 |
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S 59.7131 60.5582 59.5764
|
| 31 |
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S 59.6396 60.5363 59.6399
|
| 32 |
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S 59.6809 60.5477 59.7435
|
| 33 |
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S 59.7696 60.6287 59.8045
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 59.6896 60.2285 59.7070
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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S 59.3713 60.4325 59.7055
|
| 44 |
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S 59.5127 60.3876 59.6799
|
| 45 |
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S 59.6190 60.3292 59.5940
|
| 46 |
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S 59.6635 60.3264 59.5125
|
| 47 |
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S 59.7219 60.3396 59.4425
|
| 48 |
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S 59.7873 60.3853 59.4435
|
| 49 |
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S 59.7996 60.4518 59.4982
|
| 50 |
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S 59.8153 60.4504 59.5483
|
| 51 |
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|
| 52 |
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S 59.8648 60.5035 59.4447
|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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S 58.8150 60.2031 59.5423
|
5v37_ligand_native_746/MCpath29.xyz
ADDED
|
@@ -0,0 +1,90 @@
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| 1 |
+
88
|
| 2 |
+
88
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| 3 |
+
S 59.1417 60.8036 59.4440
|
| 4 |
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S 59.1351 60.7627 59.4085
|
| 5 |
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S 59.1858 60.7881 59.4161
|
| 6 |
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S 59.2291 60.8152 59.4710
|
| 7 |
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S 59.3324 60.8083 59.4740
|
| 8 |
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S 59.4209 60.7338 59.4259
|
| 9 |
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S 59.4790 60.6168 59.3599
|
| 10 |
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S 59.4528 60.5521 59.3160
|
| 11 |
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S 59.4258 60.5561 59.3532
|
| 12 |
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S 59.4330 60.5397 59.4079
|
| 13 |
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S 59.4733 60.5320 59.4855
|
| 14 |
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S 59.4697 60.5124 59.5933
|
| 15 |
+
S 59.4946 60.4960 59.6555
|
| 16 |
+
S 59.5474 60.4666 59.5993
|
| 17 |
+
S 59.6104 60.3809 59.5078
|
| 18 |
+
S 59.6665 60.3016 59.5201
|
| 19 |
+
S 59.6836 60.3027 59.4045
|
| 20 |
+
S 59.6925 60.2703 59.2697
|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 59.5507 60.6948 59.4410
|
| 28 |
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S 59.5473 60.7029 59.4590
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 59.1549 60.7133 59.5533
|
| 33 |
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S 59.1267 60.7092 59.6613
|
| 34 |
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S 59.1347 60.6238 59.6666
|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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S 59.2784 60.4280 59.6478
|
| 66 |
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S 59.3633 60.4335 59.6374
|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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S 59.6530 60.5344 59.5918
|
| 75 |
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S 59.4290 60.4845 59.5547
|
| 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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S 59.3556 60.3441 59.8498
|
| 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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S 60.6380 60.1519 59.5420
|
| 90 |
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S 61.3604 60.1906 59.4030
|
5v37_ligand_native_746/MCpath3.xyz
ADDED
|
@@ -0,0 +1,73 @@
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|
| 1 |
+
71
|
| 2 |
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71
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| 3 |
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| 8 |
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| 11 |
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| 13 |
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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S 59.6126 61.4809 59.6695
|
| 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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S 59.5574 61.5578 59.5942
|
| 38 |
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S 59.4629 61.4840 59.6046
|
| 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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S 59.7277 61.3825 59.3620
|
| 45 |
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| 46 |
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| 47 |
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| 48 |
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|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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|
| 55 |
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|
| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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|
| 72 |
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|
| 73 |
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|
5v37_ligand_native_746/MCpath30.xyz
ADDED
|
@@ -0,0 +1,116 @@
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|
| 1 |
+
114
|
| 2 |
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114
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 13 |
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| 14 |
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| 22 |
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| 23 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 63 |
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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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| 90 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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|
| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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|
| 103 |
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|
| 104 |
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S 58.2022 59.3996 60.4450
|
| 105 |
+
S 58.1693 59.2346 60.3539
|
| 106 |
+
S 58.1482 59.0774 60.3051
|
| 107 |
+
S 58.1572 58.9095 60.3731
|
| 108 |
+
S 58.1388 58.8626 60.4095
|
| 109 |
+
S 58.1065 58.7787 60.3625
|
| 110 |
+
S 58.1548 58.7645 60.2660
|
| 111 |
+
S 58.2371 58.6687 60.2494
|
| 112 |
+
S 58.3410 58.7582 60.2112
|
| 113 |
+
S 58.4145 58.8415 60.1493
|
| 114 |
+
S 58.4865 58.9364 60.0211
|
| 115 |
+
S 58.4654 59.0880 59.9025
|
| 116 |
+
S 58.4012 59.2374 59.6781
|
5v37_ligand_native_746/MCpath31.xyz
ADDED
|
@@ -0,0 +1,45 @@
|
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| 1 |
+
43
|
| 2 |
+
43
|
| 3 |
+
S 59.0305 60.7062 59.6230
|
| 4 |
+
S 59.0635 60.7576 59.6617
|
| 5 |
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S 59.1210 60.8358 59.6369
|
| 6 |
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S 59.1012 60.8908 59.5869
|
| 7 |
+
S 59.0541 60.9556 59.6253
|
| 8 |
+
S 59.0483 61.1284 59.6575
|
| 9 |
+
S 59.0203 61.2121 59.6137
|
| 10 |
+
S 58.9826 61.1850 59.6108
|
| 11 |
+
S 59.1058 61.1162 59.6221
|
| 12 |
+
S 59.3463 61.0806 59.5403
|
| 13 |
+
S 59.5718 61.0824 59.4143
|
| 14 |
+
S 59.6910 61.1869 59.4213
|
| 15 |
+
S 59.7334 61.2843 59.4027
|
| 16 |
+
S 59.7121 61.3241 59.3564
|
| 17 |
+
S 59.6737 61.3656 59.3605
|
| 18 |
+
S 59.6151 61.3199 59.4183
|
| 19 |
+
S 59.5954 61.3191 59.3288
|
| 20 |
+
S 59.5807 61.3807 59.2884
|
| 21 |
+
S 59.5771 61.4740 59.3666
|
| 22 |
+
S 59.5874 61.5282 59.3947
|
| 23 |
+
S 59.6041 61.5610 59.4197
|
| 24 |
+
S 59.5746 61.6570 59.3912
|
| 25 |
+
S 59.5706 61.7653 59.4082
|
| 26 |
+
S 59.6218 61.8272 59.4141
|
| 27 |
+
S 59.6024 61.8758 59.4579
|
| 28 |
+
S 59.5661 61.8171 59.5379
|
| 29 |
+
S 59.5914 61.7664 59.5733
|
| 30 |
+
S 59.7180 61.7357 59.5763
|
| 31 |
+
S 59.8461 61.6686 59.5982
|
| 32 |
+
S 59.8847 61.5696 59.5647
|
| 33 |
+
S 59.9409 61.5533 59.5723
|
| 34 |
+
S 60.1645 61.5791 59.4733
|
| 35 |
+
S 60.4318 61.4562 59.4304
|
| 36 |
+
S 60.6279 61.3001 59.4594
|
| 37 |
+
S 60.8514 61.1451 59.4816
|
| 38 |
+
S 61.0064 61.0856 59.3958
|
| 39 |
+
S 60.8989 61.0130 59.4004
|
| 40 |
+
S 60.8252 60.9568 59.3569
|
| 41 |
+
S 60.9044 61.0958 59.2311
|
| 42 |
+
S 60.9729 61.2432 59.1203
|
| 43 |
+
S 60.9651 61.2893 59.0635
|
| 44 |
+
S 60.9561 61.2826 58.9473
|
| 45 |
+
S 60.9605 61.3699 58.8422
|
5v37_ligand_native_746/MCpath32.xyz
ADDED
|
@@ -0,0 +1,5 @@
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| 1 |
+
3
|
| 2 |
+
3
|
| 3 |
+
S 58.9729 60.6289 59.3264
|
| 4 |
+
S 58.9779 60.6267 59.3963
|
| 5 |
+
S 58.9399 60.6713 59.5108
|
5v37_ligand_native_746/MCpath34.xyz
ADDED
|
@@ -0,0 +1,418 @@
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|
| 1 |
+
416
|
| 2 |
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416
|
| 3 |
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S 59.3303 60.8285 59.2799
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 59.6330 61.6674 59.5577
|
| 24 |
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S 59.7250 61.6764 59.4770
|
| 25 |
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S 59.7916 61.6484 59.4385
|
| 26 |
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S 59.7216 61.5795 59.4093
|
| 27 |
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S 59.6177 61.5557 59.3771
|
| 28 |
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S 59.5841 61.5198 59.4017
|
| 29 |
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S 59.6870 61.4577 59.5123
|
| 30 |
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S 59.6894 61.4419 59.5208
|
| 31 |
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S 59.5884 61.5426 59.4626
|
| 32 |
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S 59.4644 61.6008 59.4407
|
| 33 |
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S 59.4091 61.5967 59.4573
|
| 34 |
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S 59.4079 61.6346 59.4711
|
| 35 |
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S 59.3779 61.6664 59.5513
|
| 36 |
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S 59.3960 61.7016 59.5949
|
| 37 |
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S 59.4191 61.7402 59.6219
|
| 38 |
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S 59.4715 61.7065 59.6698
|
| 39 |
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S 59.4951 61.6159 59.5414
|
| 40 |
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S 59.4703 61.4989 59.4153
|
| 41 |
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S 59.5553 61.5494 59.4636
|
| 42 |
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S 59.6775 61.6020 59.4699
|
| 43 |
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S 59.6257 61.5459 59.3917
|
| 44 |
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S 59.5397 61.5475 59.2914
|
| 45 |
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S 59.4786 61.5973 59.3418
|
| 46 |
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S 59.4604 61.6493 59.4151
|
| 47 |
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S 59.4776 61.6765 59.4804
|
| 48 |
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S 59.5664 61.6817 59.5383
|
| 49 |
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S 59.6146 61.5596 59.6180
|
| 50 |
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S 59.5594 61.4266 59.6461
|
| 51 |
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S 59.4759 61.4289 59.5976
|
| 52 |
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S 59.4358 61.4161 59.5749
|
| 53 |
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S 59.3481 61.3744 59.5637
|
| 54 |
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S 59.3578 61.3007 59.4607
|
| 55 |
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S 59.4280 61.3044 59.4697
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| 56 |
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S 59.5495 61.3711 59.5546
|
| 57 |
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S 59.6053 61.4420 59.5743
|
| 58 |
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S 59.6766 61.4575 59.5444
|
| 59 |
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S 59.7546 61.4061 59.4872
|
| 60 |
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S 59.8143 61.4260 59.4197
|
| 61 |
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S 59.8171 61.4572 59.4867
|
| 62 |
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S 59.7387 61.5338 59.5645
|
| 63 |
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S 59.6526 61.5589 59.5405
|
| 64 |
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S 59.5918 61.5469 59.4945
|
| 65 |
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S 59.5897 61.5718 59.4343
|
| 66 |
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S 59.5753 61.5502 59.4395
|
| 67 |
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S 59.4826 61.5513 59.5131
|
| 68 |
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S 59.3860 61.4699 59.5693
|
| 69 |
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S 59.3003 61.3828 59.6440
|
| 70 |
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S 59.3190 61.3082 59.8054
|
| 71 |
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S 59.2918 61.3279 59.8393
|
| 72 |
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S 59.3097 61.4057 59.8021
|
| 73 |
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S 59.4405 61.3863 59.7888
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| 74 |
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S 59.5555 61.3566 59.6470
|
| 75 |
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S 59.6790 61.3190 59.5421
|
| 76 |
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S 59.7798 61.3544 59.5157
|
| 77 |
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S 59.7745 61.4305 59.5343
|
| 78 |
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S 59.7088 61.4494 59.6555
|
| 79 |
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S 59.7514 61.4628 59.5989
|
| 80 |
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S 59.7626 61.4488 59.5645
|
| 81 |
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S 59.7072 61.3861 59.5815
|
| 82 |
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S 59.5450 61.3084 59.6282
|
| 83 |
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S 59.3498 61.3449 59.6818
|
| 84 |
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S 59.3456 61.3487 59.6842
|
| 85 |
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S 59.4303 61.3905 59.6322
|
| 86 |
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S 59.4815 61.4421 59.4902
|
| 87 |
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S 59.4632 61.4390 59.5445
|
| 88 |
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S 54.9242 82.9513 67.4421
|
| 404 |
+
S 54.8248 83.0017 67.4880
|
| 405 |
+
S 54.8056 83.1125 67.5715
|
| 406 |
+
S 54.7952 83.2196 67.6170
|
| 407 |
+
S 54.7816 83.3009 67.6887
|
| 408 |
+
S 54.6963 83.4089 67.8033
|
| 409 |
+
S 54.6158 83.4494 67.9233
|
| 410 |
+
S 54.5210 83.5071 68.0380
|
| 411 |
+
S 54.4806 83.5615 68.1412
|
| 412 |
+
S 54.4990 83.5493 68.2540
|
| 413 |
+
S 54.5210 83.4543 68.3471
|
| 414 |
+
S 54.5229 83.3685 68.3761
|
| 415 |
+
S 54.5291 83.2994 68.3740
|
| 416 |
+
S 54.5728 83.2501 68.4255
|
| 417 |
+
S 54.6792 83.1363 68.5935
|
| 418 |
+
S 54.8308 83.1335 68.7457
|
5v37_ligand_native_746/MCpath35.xyz
ADDED
|
@@ -0,0 +1,6 @@
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| 1 |
+
4
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| 2 |
+
4
|
| 3 |
+
S 58.9653 60.7382 59.5751
|
| 4 |
+
S 58.9736 60.6927 59.6018
|
| 5 |
+
S 58.9561 60.6708 59.6281
|
| 6 |
+
S 58.8506 60.6214 59.5178
|
5v37_ligand_native_746/MCpath36.xyz
ADDED
|
@@ -0,0 +1,48 @@
|
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| 1 |
+
46
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| 2 |
+
46
|
| 3 |
+
S 59.3703 60.9731 59.1517
|
| 4 |
+
S 59.2936 60.9731 59.2327
|
| 5 |
+
S 59.1987 60.9678 59.2761
|
| 6 |
+
S 59.1687 60.9302 59.2960
|
| 7 |
+
S 59.1594 60.9320 59.2537
|
| 8 |
+
S 59.2020 60.9752 59.3222
|
| 9 |
+
S 59.2392 61.0024 59.3577
|
| 10 |
+
S 59.3462 61.0724 59.3635
|
| 11 |
+
S 59.4437 61.1533 59.3385
|
| 12 |
+
S 59.4271 61.2141 59.4202
|
| 13 |
+
S 59.4421 61.2667 59.5829
|
| 14 |
+
S 59.3959 61.2504 59.6279
|
| 15 |
+
S 59.3817 61.2582 59.6445
|
| 16 |
+
S 59.3451 61.3047 59.5949
|
| 17 |
+
S 59.3562 61.3427 59.5331
|
| 18 |
+
S 59.3659 61.2423 59.4725
|
| 19 |
+
S 59.3945 61.2041 59.5499
|
| 20 |
+
S 59.4504 61.2716 59.7085
|
| 21 |
+
S 59.5057 61.3573 59.8210
|
| 22 |
+
S 59.5097 61.4128 59.8120
|
| 23 |
+
S 59.4298 61.4147 59.6521
|
| 24 |
+
S 59.4378 61.3832 59.4878
|
| 25 |
+
S 59.4787 61.3579 59.4242
|
| 26 |
+
S 59.4908 61.3172 59.4265
|
| 27 |
+
S 59.4698 61.2797 59.4605
|
| 28 |
+
S 59.4818 61.1239 59.5387
|
| 29 |
+
S 59.4573 61.0388 59.5276
|
| 30 |
+
S 59.3969 61.0045 59.4765
|
| 31 |
+
S 59.4472 61.0916 59.4590
|
| 32 |
+
S 59.6070 61.2237 59.5173
|
| 33 |
+
S 59.6474 61.2611 59.5663
|
| 34 |
+
S 59.6138 61.3912 59.5564
|
| 35 |
+
S 59.5863 61.4850 59.4800
|
| 36 |
+
S 59.7035 61.5310 59.4046
|
| 37 |
+
S 59.8358 61.5128 59.3205
|
| 38 |
+
S 59.8987 61.5160 59.2961
|
| 39 |
+
S 59.8578 61.5260 59.2863
|
| 40 |
+
S 59.8418 61.5294 59.2528
|
| 41 |
+
S 59.8046 61.6162 59.1662
|
| 42 |
+
S 59.8438 61.6556 59.1974
|
| 43 |
+
S 59.8828 61.6795 59.1948
|
| 44 |
+
S 60.0355 61.6199 59.1384
|
| 45 |
+
S 60.4075 61.4485 59.1188
|
| 46 |
+
S 60.6166 61.3132 59.0505
|
| 47 |
+
S 60.9097 61.2155 58.9367
|
| 48 |
+
S 61.1005 61.1568 58.8377
|
5v37_ligand_native_746/MCpath37.xyz
ADDED
|
@@ -0,0 +1,30 @@
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| 1 |
+
28
|
| 2 |
+
28
|
| 3 |
+
S 59.0789 60.7899 59.5354
|
| 4 |
+
S 59.1179 60.8452 59.4585
|
| 5 |
+
S 59.2162 60.9122 59.3876
|
| 6 |
+
S 59.3419 60.9185 59.3673
|
| 7 |
+
S 59.4464 60.8886 59.3875
|
| 8 |
+
S 59.5137 60.8261 59.4577
|
| 9 |
+
S 59.4833 60.7751 59.5543
|
| 10 |
+
S 59.3819 60.6950 59.5718
|
| 11 |
+
S 59.3043 60.6742 59.5390
|
| 12 |
+
S 59.2375 60.7235 59.5525
|
| 13 |
+
S 59.2083 60.7669 59.5914
|
| 14 |
+
S 59.1842 60.7638 59.5393
|
| 15 |
+
S 59.1951 60.6848 59.4267
|
| 16 |
+
S 59.2570 60.6212 59.3634
|
| 17 |
+
S 59.3435 60.6498 59.2912
|
| 18 |
+
S 59.4683 60.6345 59.2506
|
| 19 |
+
S 59.5825 60.5730 59.2556
|
| 20 |
+
S 59.5917 60.4701 59.2288
|
| 21 |
+
S 59.6412 60.4442 59.2774
|
| 22 |
+
S 59.5800 60.4301 59.3664
|
| 23 |
+
S 59.5849 60.4463 59.4119
|
| 24 |
+
S 59.5443 60.5260 59.4568
|
| 25 |
+
S 59.4966 60.6009 59.4914
|
| 26 |
+
S 59.4760 60.5925 59.4622
|
| 27 |
+
S 59.4140 60.5890 59.4964
|
| 28 |
+
S 59.3238 60.6048 59.6088
|
| 29 |
+
S 59.1199 60.5685 59.6525
|
| 30 |
+
S 58.9514 60.4959 59.6877
|
5v37_ligand_native_746/MCpath38.xyz
ADDED
|
@@ -0,0 +1,97 @@
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|
| 1 |
+
95
|
| 2 |
+
95
|
| 3 |
+
S 59.2175 60.8396 59.4371
|
| 4 |
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S 59.2590 60.8513 59.4752
|
| 5 |
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S 59.2093 60.8587 59.4834
|
| 6 |
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S 59.0604 60.9108 59.4656
|
| 7 |
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S 58.9909 60.9115 59.4755
|
| 8 |
+
S 59.0470 60.8314 59.3973
|
| 9 |
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S 59.2371 60.7720 59.2495
|
| 10 |
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S 59.4361 60.7590 59.2231
|
| 11 |
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S 59.5013 60.6996 59.2961
|
| 12 |
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S 59.4996 60.6523 59.3712
|
| 13 |
+
S 59.5107 60.7359 59.4074
|
| 14 |
+
S 59.5496 60.8152 59.4720
|
| 15 |
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S 59.6713 60.9491 59.5043
|
| 16 |
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S 59.7439 61.1693 59.4311
|
| 17 |
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S 59.7546 61.4947 59.3072
|
| 18 |
+
S 59.7571 61.6634 59.2565
|
| 19 |
+
S 59.7164 61.7261 59.2811
|
| 20 |
+
S 59.6533 61.6336 59.2599
|
| 21 |
+
S 59.4936 61.5103 59.2600
|
| 22 |
+
S 59.3143 61.3219 59.2739
|
| 23 |
+
S 59.3030 61.3174 59.3670
|
| 24 |
+
S 59.3541 61.3817 59.4802
|
| 25 |
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S 59.3587 61.4413 59.5787
|
| 26 |
+
S 59.2952 61.5231 59.6763
|
| 27 |
+
S 59.3393 61.6247 59.7131
|
| 28 |
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S 59.4846 61.6982 59.6524
|
| 29 |
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S 59.5594 61.6916 59.6312
|
| 30 |
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S 59.6170 61.6658 59.5924
|
| 31 |
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S 59.7057 61.6114 59.4467
|
| 32 |
+
S 59.7989 61.6010 59.5364
|
| 33 |
+
S 59.8053 61.5775 59.5250
|
| 34 |
+
S 59.7816 61.5822 59.3838
|
| 35 |
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S 59.7701 61.5713 59.3383
|
| 36 |
+
S 59.7622 61.6049 59.3895
|
| 37 |
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S 59.6436 61.5816 59.3751
|
| 38 |
+
S 59.5005 61.5626 59.4059
|
| 39 |
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S 59.4539 61.6137 59.4628
|
| 40 |
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S 59.4582 61.6274 59.4532
|
| 41 |
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S 59.4724 61.6363 59.3230
|
| 42 |
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S 59.5526 61.6915 59.3017
|
| 43 |
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S 59.6534 61.6671 59.2733
|
| 44 |
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S 59.8980 61.5955 59.3733
|
| 45 |
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S 60.2273 61.5693 59.4414
|
| 46 |
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S 60.6268 61.5512 59.4343
|
| 47 |
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S 60.9171 61.4606 59.3083
|
| 48 |
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S 61.0236 61.3716 59.2649
|
| 49 |
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S 60.9088 61.3055 59.3120
|
| 50 |
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S 60.8202 61.2621 59.2865
|
| 51 |
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S 60.8850 61.3424 59.3224
|
| 52 |
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S 60.9232 61.4094 59.2795
|
| 53 |
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S 61.0351 61.4351 59.2930
|
| 54 |
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S 61.0069 61.4235 59.1786
|
| 55 |
+
S 60.9412 61.4179 59.1354
|
| 56 |
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S 61.0111 61.4729 59.1183
|
| 57 |
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S 60.9824 61.4555 59.1086
|
| 58 |
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S 60.9847 61.4386 59.1921
|
| 59 |
+
S 60.9644 61.4444 59.1962
|
| 60 |
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S 61.0414 61.4516 59.1311
|
| 61 |
+
S 61.1360 61.4686 59.0806
|
| 62 |
+
S 61.1982 61.4200 59.1488
|
| 63 |
+
S 61.2992 61.3500 59.2780
|
| 64 |
+
S 61.2991 61.2814 59.2590
|
| 65 |
+
S 61.3227 61.3229 59.3562
|
| 66 |
+
S 61.2639 61.3531 59.4707
|
| 67 |
+
S 61.2634 61.4145 59.4909
|
| 68 |
+
S 61.2321 61.4212 59.4914
|
| 69 |
+
S 61.2878 61.3828 59.3579
|
| 70 |
+
S 61.3491 61.4422 59.2810
|
| 71 |
+
S 61.5012 61.5329 59.2567
|
| 72 |
+
S 61.6721 61.5238 59.1710
|
| 73 |
+
S 61.7955 61.4459 59.0945
|
| 74 |
+
S 61.9278 61.4216 59.0015
|
| 75 |
+
S 61.8587 61.3699 58.9565
|
| 76 |
+
S 61.8096 61.4159 59.0351
|
| 77 |
+
S 61.7547 61.4254 59.1336
|
| 78 |
+
S 61.6733 61.4762 59.1112
|
| 79 |
+
S 61.6578 61.5424 59.1402
|
| 80 |
+
S 61.6244 61.5958 59.2835
|
| 81 |
+
S 61.5517 61.6926 59.3811
|
| 82 |
+
S 61.5102 61.7303 59.4408
|
| 83 |
+
S 61.4607 61.6329 59.4265
|
| 84 |
+
S 61.4336 61.5166 59.4260
|
| 85 |
+
S 61.4655 61.4436 59.4432
|
| 86 |
+
S 61.5651 61.4268 59.4327
|
| 87 |
+
S 61.6395 61.3831 59.4276
|
| 88 |
+
S 61.6847 61.3791 59.4881
|
| 89 |
+
S 61.6409 61.4378 59.4849
|
| 90 |
+
S 61.5759 61.5454 59.5464
|
| 91 |
+
S 61.5121 61.7148 59.4762
|
| 92 |
+
S 61.5571 61.7950 59.4278
|
| 93 |
+
S 61.5629 61.7217 59.3500
|
| 94 |
+
S 61.6524 61.7241 59.3012
|
| 95 |
+
S 61.8007 61.7838 59.3455
|
| 96 |
+
S 61.8856 61.7790 59.3228
|
| 97 |
+
S 62.0444 61.7999 59.2144
|
5v37_ligand_native_746/MCpath39.xyz
ADDED
|
@@ -0,0 +1,375 @@
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| 1 |
+
373
|
| 2 |
+
373
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| 3 |
+
S 59.1074 60.7369 59.5865
|
| 4 |
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S 59.1789 60.7779 59.5946
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| 5 |
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S 59.1655 60.8022 59.6288
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| 6 |
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S 59.1875 60.8232 59.6239
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| 7 |
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S 59.1987 60.8025 59.6488
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| 8 |
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S 59.1497 60.8147 59.7717
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| 9 |
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S 59.0876 60.7691 59.8111
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| 10 |
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S 59.1119 60.7232 59.6731
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| 11 |
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S 59.0982 60.6180 59.5785
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| 12 |
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S 59.1152 60.5283 59.7099
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| 13 |
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S 59.1565 60.4637 59.7206
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| 14 |
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S 59.2395 60.5128 59.6433
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| 15 |
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S 59.2808 60.6247 59.6301
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| 16 |
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| 17 |
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S 59.2280 61.0044 59.5234
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| 18 |
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S 59.2149 61.1904 59.5072
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| 19 |
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S 59.2568 61.3430 59.5084
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| 20 |
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S 59.2772 61.4213 59.5067
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| 21 |
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S 59.2600 61.5344 59.4698
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| 22 |
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S 59.3162 61.5765 59.4712
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| 23 |
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S 59.4079 61.4907 59.5005
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| 24 |
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S 59.4895 61.4209 59.4854
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| 25 |
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S 59.6106 61.4766 59.4337
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| 26 |
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S 59.8381 61.4599 59.4277
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| 27 |
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S 59.9858 61.4138 59.4537
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| 28 |
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S 60.1773 61.4567 59.4574
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| 29 |
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S 60.3846 61.5553 59.4401
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| 30 |
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| 31 |
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| 32 |
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S 60.6338 61.5899 59.1739
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| 33 |
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S 60.6433 61.6030 59.1621
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| 34 |
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S 60.6657 61.5870 59.0918
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| 35 |
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S 60.6769 61.6191 59.0646
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| 36 |
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| 37 |
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S 60.7307 61.6942 59.2204
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| 38 |
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S 60.7807 61.6901 59.2575
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| 39 |
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S 60.8213 61.6240 59.2026
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| 40 |
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S 60.8840 61.4982 59.2539
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| 42 |
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| 43 |
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S 60.7844 61.2740 59.2336
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| 44 |
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S 60.8326 61.2869 59.1881
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| 45 |
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| 46 |
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| 47 |
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S 60.7358 61.4293 59.0119
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| 48 |
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S 60.6154 61.4917 59.0343
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| 49 |
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| 50 |
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S 60.4980 61.6016 59.1578
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| 51 |
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S 60.3849 61.7052 59.3160
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S 60.3826 61.6739 59.3856
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| 53 |
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S 60.3933 61.4851 59.3618
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| 54 |
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| 55 |
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| 56 |
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| 58 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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S 60.4081 61.5118 59.3137
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| 67 |
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S 60.4664 61.5682 59.4786
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| 68 |
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S 60.5447 61.5502 59.5745
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| 69 |
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S 60.5485 61.4109 59.4626
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| 70 |
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S 60.6416 61.3141 59.4895
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| 71 |
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S 60.7174 61.2389 59.5406
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| 72 |
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S 60.7395 61.2231 59.5593
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| 73 |
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S 60.7267 61.2226 59.5474
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| 74 |
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S 60.5783 61.2764 59.5509
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| 75 |
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S 60.3912 61.3412 59.5463
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| 76 |
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S 60.2603 61.4288 59.4809
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| 77 |
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S 60.2290 61.4871 59.5249
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| 78 |
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S 60.2693 61.5294 59.6154
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| 79 |
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S 60.3220 61.6311 59.6063
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| 80 |
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S 60.5320 61.6780 59.5743
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| 81 |
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S 60.5746 61.7008 59.5995
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| 82 |
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S 60.6075 61.7568 59.6083
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| 83 |
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S 60.6218 61.7411 59.5719
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S 60.6214 61.7915 59.5464
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S 60.5321 61.7749 59.5587
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| 86 |
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S 60.4970 61.6325 59.6287
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| 87 |
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S 60.5717 61.5522 59.5663
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| 88 |
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S 60.6024 61.5187 59.4617
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| 89 |
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S 60.5788 61.4831 59.4799
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| 90 |
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S 60.5073 61.5212 59.4542
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| 91 |
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S 60.3783 61.5962 59.4364
|
| 92 |
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S 60.3455 61.6245 59.4760
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| 93 |
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S 60.2906 61.5420 59.5192
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| 94 |
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S 60.2567 61.4774 59.5938
|
| 95 |
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S 60.2959 61.3863 59.5550
|
| 96 |
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S 60.3033 61.2827 59.4391
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| 97 |
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S 60.2438 61.3017 59.4250
|
| 98 |
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S 60.1893 61.4040 59.5146
|
| 99 |
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S 60.2804 61.5243 59.4278
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| 100 |
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S 60.3143 61.6619 59.3761
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| 101 |
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S 60.4066 61.6697 59.3497
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| 102 |
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S 60.4594 61.5391 59.4022
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| 103 |
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S 60.4457 61.4919 59.4652
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| 104 |
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S 60.4691 61.5101 59.5144
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| 105 |
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S 60.5525 61.5089 59.5683
|
| 106 |
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S 60.6302 61.5851 59.5607
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| 107 |
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S 60.6468 61.5920 59.4839
|
| 108 |
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S 60.6953 61.5741 59.4671
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| 109 |
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S 60.7194 61.5792 59.3540
|
| 110 |
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S 60.6619 61.6575 59.4029
|
| 111 |
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S 60.6486 61.7507 59.4932
|
| 112 |
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S 60.5726 61.7252 59.4842
|
| 113 |
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S 60.4429 61.7010 59.5686
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| 114 |
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S 60.3727 61.6760 59.6433
|
| 115 |
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S 60.3616 61.6822 59.7105
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| 116 |
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S 60.4498 61.7078 59.6379
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| 117 |
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S 60.4709 61.7089 59.5457
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| 118 |
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S 60.5488 61.7197 59.5159
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| 119 |
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S 60.6489 61.5687 59.5759
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| 120 |
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S 60.6677 61.4389 59.5938
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| 121 |
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S 60.6507 61.4171 59.5516
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| 122 |
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S 60.5739 61.3798 59.5475
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| 123 |
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S 60.5458 61.4165 59.4974
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| 124 |
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S 60.5636 61.4514 59.5215
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| 125 |
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S 60.5045 61.5006 59.5780
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| 126 |
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S 60.4878 61.4714 59.4863
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| 127 |
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S 60.4520 61.4366 59.3849
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| 128 |
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| 129 |
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| 131 |
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S 55.6872 63.7038 60.5016
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| 216 |
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| 219 |
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S 55.5487 63.1501 60.3509
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S 55.5984 63.0047 60.4003
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S 55.8020 62.9716 60.5392
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S 55.7806 63.0797 60.5271
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S 55.6861 63.2230 60.5922
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| 225 |
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S 55.5927 63.2847 60.6123
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| 226 |
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S 55.6098 63.2808 60.6271
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S 55.6026 63.2322 60.6603
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| 228 |
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S 55.6035 63.1315 60.6895
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| 229 |
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S 55.6759 63.0605 60.7171
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| 230 |
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S 55.7099 63.0646 60.6049
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| 231 |
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S 55.7315 63.0776 60.5169
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| 232 |
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S 55.6869 63.0342 60.4754
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| 233 |
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S 55.6700 63.0939 60.4853
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| 234 |
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S 55.7345 63.1577 60.5173
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| 235 |
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S 55.7339 63.2289 60.6278
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| 236 |
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S 55.6863 63.2986 60.7477
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| 237 |
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| 238 |
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| 239 |
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| 243 |
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5v37_ligand_native_746/MCpath4.xyz
ADDED
|
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| 1 |
+
382
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| 2 |
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382
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| 3 |
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| 4 |
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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S 59.4060 60.5489 60.7094
|
| 37 |
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S 59.3522 60.4021 60.7100
|
| 38 |
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S 59.2655 60.4288 60.7180
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| 39 |
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|
| 40 |
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S 59.0219 60.6358 60.8869
|
| 41 |
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S 58.9255 60.7041 60.9621
|
| 42 |
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S 58.7829 60.6931 61.0170
|
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| 358 |
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S 60.5697 63.2596 59.2927
|
| 359 |
+
S 60.4573 63.2591 59.4232
|
| 360 |
+
S 60.3059 63.2373 59.5168
|
| 361 |
+
S 60.2006 63.2809 59.4901
|
| 362 |
+
S 60.1977 63.3351 59.5482
|
| 363 |
+
S 60.2245 63.4832 59.5707
|
| 364 |
+
S 60.3324 63.6128 59.5917
|
| 365 |
+
S 60.4062 63.6962 59.6342
|
| 366 |
+
S 60.3817 63.7182 59.5818
|
| 367 |
+
S 60.3455 63.6564 59.4812
|
| 368 |
+
S 60.3817 63.5758 59.4395
|
| 369 |
+
S 60.4085 63.4897 59.4113
|
| 370 |
+
S 60.3721 63.4894 59.3796
|
| 371 |
+
S 60.3854 63.4378 59.3436
|
| 372 |
+
S 60.4083 63.3999 59.3071
|
| 373 |
+
S 60.4482 63.3578 59.3155
|
| 374 |
+
S 60.5562 63.4160 59.4754
|
| 375 |
+
S 60.6695 63.4366 59.5222
|
| 376 |
+
S 60.7012 63.4295 59.5510
|
| 377 |
+
S 60.7663 63.4407 59.5444
|
| 378 |
+
S 60.8561 63.5092 59.4396
|
| 379 |
+
S 60.9491 63.5367 59.4106
|
| 380 |
+
S 61.6007 63.5828 59.3700
|
| 381 |
+
S 62.5113 63.4743 59.1605
|
| 382 |
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S 63.2183 63.3317 58.9582
|
| 383 |
+
S 63.6454 63.2193 58.6852
|
| 384 |
+
S 63.8728 63.1244 58.5081
|
5v37_ligand_native_746/MCpath40.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
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| 2 |
+
50
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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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S 59.3574 61.1548 59.4204
|
| 8 |
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S 59.3549 61.2453 59.4615
|
| 9 |
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S 59.2965 61.3032 59.4205
|
| 10 |
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S 59.3092 61.2317 59.3917
|
| 11 |
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S 59.3625 61.2079 59.4236
|
| 12 |
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S 59.4074 61.1632 59.4396
|
| 13 |
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S 59.4572 61.1733 59.4147
|
| 14 |
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S 59.4954 61.2563 59.4234
|
| 15 |
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S 59.4410 61.3176 59.4909
|
| 16 |
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S 59.4380 61.3662 59.5109
|
| 17 |
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S 59.5195 61.4316 59.5520
|
| 18 |
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S 59.6127 61.4533 59.4166
|
| 19 |
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S 59.7117 61.4681 59.3182
|
| 20 |
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S 59.7101 61.5152 59.3456
|
| 21 |
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S 59.7447 61.5622 59.3226
|
| 22 |
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S 59.7201 61.4665 59.3441
|
| 23 |
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S 59.6664 61.4808 59.4185
|
| 24 |
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S 59.5760 61.5058 59.4392
|
| 25 |
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S 59.4508 61.4694 59.4753
|
| 26 |
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S 59.3895 61.2662 59.5384
|
| 27 |
+
S 59.3877 61.1361 59.5393
|
| 28 |
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S 59.3403 61.0790 59.4366
|
| 29 |
+
S 59.2013 61.1688 59.4415
|
| 30 |
+
S 59.1359 61.3044 59.4407
|
| 31 |
+
S 59.2335 61.4130 59.4768
|
| 32 |
+
S 59.3754 61.4416 59.5537
|
| 33 |
+
S 59.3930 61.5130 59.5656
|
| 34 |
+
S 59.3260 61.4395 59.6093
|
| 35 |
+
S 59.2384 61.2922 59.5075
|
| 36 |
+
S 59.3313 61.1040 59.5218
|
| 37 |
+
S 59.5237 61.0395 59.5465
|
| 38 |
+
S 59.5991 61.1384 59.4985
|
| 39 |
+
S 59.7015 61.3206 59.5654
|
| 40 |
+
S 59.8025 61.5069 59.5729
|
| 41 |
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S 59.8760 61.6315 59.5285
|
| 42 |
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S 59.9833 61.5469 59.5507
|
| 43 |
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S 60.3185 61.4398 59.5507
|
| 44 |
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S 60.7206 61.3049 59.4202
|
| 45 |
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S 60.9403 61.2018 59.3752
|
| 46 |
+
S 61.0082 61.0905 59.3234
|
| 47 |
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S 61.0089 60.9730 59.1788
|
| 48 |
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S 60.9800 60.8382 58.9994
|
| 49 |
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S 60.8596 60.7114 59.0096
|
| 50 |
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S 60.7650 60.4551 59.1780
|
| 51 |
+
S 60.8403 60.1758 59.2416
|
| 52 |
+
S 60.9766 59.9331 59.2664
|
5v37_ligand_native_746/MCpath41.xyz
ADDED
|
@@ -0,0 +1,95 @@
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| 1 |
+
93
|
| 2 |
+
93
|
| 3 |
+
S 59.0494 60.8974 59.4172
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 59.2752 61.3360 59.4690
|
| 15 |
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S 59.3691 61.4208 59.4545
|
| 16 |
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|
| 17 |
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S 59.5089 61.2730 59.5472
|
| 18 |
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S 59.5246 61.2450 59.5410
|
| 19 |
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S 59.4699 61.2119 59.3710
|
| 20 |
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S 59.5269 61.2269 59.2981
|
| 21 |
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S 59.6156 61.2301 59.3358
|
| 22 |
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|
| 23 |
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S 59.7270 61.5588 59.2302
|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 59.7014 61.2517 59.5506
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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S 59.3848 61.5319 59.6394
|
| 60 |
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|
| 61 |
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S 59.4154 61.3717 59.6202
|
| 62 |
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S 59.3818 61.3040 59.5629
|
| 63 |
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S 59.2806 61.3407 59.6021
|
| 64 |
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S 59.2206 61.3683 59.7173
|
| 65 |
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S 59.1308 61.4128 59.8182
|
| 66 |
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S 59.0861 61.3713 59.8481
|
| 67 |
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S 59.0984 61.2831 59.7298
|
| 68 |
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S 59.1172 61.2459 59.6542
|
| 69 |
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S 59.2898 61.3328 59.7202
|
| 70 |
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S 59.3327 61.4274 59.7695
|
| 71 |
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S 59.3990 61.5320 59.6217
|
| 72 |
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S 59.5268 61.5697 59.5721
|
| 73 |
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S 59.5340 61.6108 59.6178
|
| 74 |
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S 59.5282 61.7533 59.6950
|
| 75 |
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S 59.5783 61.8511 59.6533
|
| 76 |
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S 59.5563 61.8275 59.5975
|
| 77 |
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S 59.5036 61.7550 59.6601
|
| 78 |
+
S 59.3419 61.7080 59.7233
|
| 79 |
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S 59.2851 61.6695 59.6907
|
| 80 |
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S 59.3502 61.6145 59.6530
|
| 81 |
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S 59.4292 61.5944 59.6724
|
| 82 |
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S 59.4502 61.6105 59.5857
|
| 83 |
+
S 59.3496 61.6216 59.5234
|
| 84 |
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S 59.3333 61.4736 59.5323
|
| 85 |
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S 59.3338 61.3283 59.5383
|
| 86 |
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S 59.3686 61.2515 59.4939
|
| 87 |
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S 59.4577 61.1631 59.4224
|
| 88 |
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S 59.6041 61.1430 59.3915
|
| 89 |
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S 59.6652 61.2181 59.4088
|
| 90 |
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S 59.7197 61.3998 59.3674
|
| 91 |
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S 59.8297 61.5592 59.3062
|
| 92 |
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S 59.9714 61.6058 59.2063
|
| 93 |
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S 60.4750 61.5385 59.1645
|
| 94 |
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S 61.1887 61.4051 59.0616
|
| 95 |
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|
5v37_ligand_native_746/MCpath42.xyz
ADDED
|
@@ -0,0 +1,201 @@
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| 1 |
+
199
|
| 2 |
+
199
|
| 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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| 201 |
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5v37_ligand_native_746/MCpath43.xyz
ADDED
|
@@ -0,0 +1,71 @@
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+
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| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 59.6412 60.2611 59.2082
|
| 39 |
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|
| 40 |
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S 59.6568 60.3779 59.3594
|
| 41 |
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S 59.6471 60.4845 59.4250
|
| 42 |
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|
| 43 |
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S 59.6900 60.7180 59.3086
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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S 59.5826 60.5996 59.4972
|
| 67 |
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S 59.6347 60.5997 59.3709
|
| 68 |
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S 59.7270 60.5562 59.3413
|
| 69 |
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S 59.9343 60.5917 59.3775
|
| 70 |
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S 60.3532 60.6351 59.4917
|
| 71 |
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S 61.0422 60.6795 59.4387
|
5v37_ligand_native_746/MCpath44.xyz
ADDED
|
@@ -0,0 +1,32 @@
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| 1 |
+
30
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+
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| 3 |
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S 58.9579 60.7196 59.4261
|
| 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 59.5669 60.4523 59.5660
|
| 18 |
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S 59.5393 60.4304 59.6541
|
| 19 |
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S 59.4968 60.3654 59.6853
|
| 20 |
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S 59.4570 60.3357 59.6835
|
| 21 |
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S 59.4762 60.3601 59.7655
|
| 22 |
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S 59.5046 60.4217 59.7975
|
| 23 |
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S 59.5724 60.5111 59.7491
|
| 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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5v37_ligand_native_746/MCpath45.xyz
ADDED
|
@@ -0,0 +1,45 @@
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| 1 |
+
43
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| 2 |
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43
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 60.9883 61.1163 59.2546
|
| 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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5v37_ligand_native_746/MCpath46.xyz
ADDED
|
@@ -0,0 +1,454 @@
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| 1 |
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452
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452
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| 19 |
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| 27 |
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| 28 |
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| 29 |
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| 33 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 48 |
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| 49 |
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5v37_ligand_native_746/MCpath47.xyz
ADDED
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| 1 |
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382
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382
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5v37_ligand_native_746/MCpath48.xyz
ADDED
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| 1 |
+
109
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+
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| 3 |
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| 4 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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|
| 94 |
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| 95 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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|
| 111 |
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|
5v37_ligand_native_746/MCpath49.xyz
ADDED
|
@@ -0,0 +1,149 @@
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| 1 |
+
147
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147
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| 3 |
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| 4 |
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| 42 |
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| 76 |
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|
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|
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
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| 149 |
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|
5v37_ligand_native_746/MCpath5.xyz
ADDED
|
@@ -0,0 +1,51 @@
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| 3 |
+
S 59.2264 60.9119 59.3976
|
| 4 |
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S 59.1474 60.8838 59.3780
|
| 5 |
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S 59.0711 60.9395 59.3829
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| 6 |
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S 58.9537 60.9340 59.3264
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| 7 |
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S 58.9130 60.9364 59.2379
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| 8 |
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S 59.0168 61.0523 59.2733
|
| 9 |
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S 59.0968 61.1308 59.3431
|
| 10 |
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S 59.1665 61.2210 59.4007
|
| 11 |
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S 59.2131 61.1916 59.4677
|
| 12 |
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S 59.3363 61.2307 59.5112
|
| 13 |
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S 59.4068 61.2194 59.4801
|
| 14 |
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S 59.4915 61.3170 59.4589
|
| 15 |
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S 59.5868 61.3976 59.5399
|
| 16 |
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S 59.5886 61.4239 59.6352
|
| 17 |
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S 59.6777 61.5166 59.6391
|
| 18 |
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S 59.6854 61.5300 59.4637
|
| 19 |
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S 59.6312 61.4810 59.4305
|
| 20 |
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S 59.7029 61.4778 59.4962
|
| 21 |
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S 59.8162 61.4819 59.5398
|
| 22 |
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S 59.9020 61.4830 59.5165
|
| 23 |
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S 59.9511 61.3948 59.4532
|
| 24 |
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S 60.0708 61.2689 59.3348
|
| 25 |
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S 60.1835 61.2153 59.2077
|
| 26 |
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S 60.3158 61.2336 59.0776
|
| 27 |
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S 60.3648 61.2305 59.0278
|
| 28 |
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S 60.4072 61.2388 59.0618
|
| 29 |
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S 60.4720 61.3227 59.1415
|
| 30 |
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S 60.4473 61.3567 59.1886
|
| 31 |
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S 60.4416 61.4422 59.1992
|
| 32 |
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S 60.4897 61.5935 59.1467
|
| 33 |
+
S 60.5694 61.6190 59.2466
|
| 34 |
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S 60.6768 61.6058 59.3488
|
| 35 |
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S 60.7407 61.5790 59.3116
|
| 36 |
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S 60.7356 61.5475 59.2550
|
| 37 |
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S 60.7211 61.5804 59.1295
|
| 38 |
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S 60.7292 61.6219 59.1044
|
| 39 |
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S 60.7487 61.6707 59.1480
|
| 40 |
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S 60.7392 61.7260 59.2075
|
| 41 |
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S 60.6907 61.6695 59.2983
|
| 42 |
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S 60.6094 61.5791 59.3428
|
| 43 |
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S 60.5530 61.5576 59.4106
|
| 44 |
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S 60.5919 61.5777 59.4209
|
| 45 |
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S 60.7414 61.6089 59.3271
|
| 46 |
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S 60.8475 61.6608 59.2030
|
| 47 |
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S 60.9256 61.5722 59.1386
|
| 48 |
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S 60.9576 61.4383 59.0594
|
| 49 |
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S 61.0495 61.2919 59.0495
|
| 50 |
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S 61.1806 61.0651 59.0647
|
| 51 |
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S 61.3860 60.9003 59.1120
|
5v37_ligand_native_746/MCpath50.xyz
ADDED
|
@@ -0,0 +1,648 @@
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| 1 |
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646
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| 2 |
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646
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| 3 |
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|
| 4 |
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|
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|
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|
| 8 |
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|
| 9 |
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S 59.2604 60.7912 59.4567
|
| 10 |
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S 59.2610 60.7590 59.3579
|
| 11 |
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S 59.2336 60.6706 59.3640
|
| 12 |
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S 59.2925 60.5753 59.4449
|
| 13 |
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S 59.3326 60.4669 59.4844
|
| 14 |
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S 59.3882 60.4473 59.4113
|
| 15 |
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S 59.4243 60.5193 59.3559
|
| 16 |
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|
| 17 |
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S 59.4798 60.6067 59.4721
|
| 18 |
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S 59.4936 60.5607 59.4313
|
| 19 |
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S 59.4844 60.5655 59.3819
|
| 20 |
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S 59.5131 60.6335 59.4056
|
| 21 |
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S 59.5782 60.6139 59.5295
|
| 22 |
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S 59.5831 60.5716 59.6153
|
| 23 |
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S 59.5863 60.5697 59.6462
|
| 24 |
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S 59.5553 60.6021 59.7220
|
| 25 |
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S 59.5720 60.5777 59.6905
|
| 26 |
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S 59.6897 60.6285 59.6104
|
| 27 |
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S 59.7418 60.5930 59.5994
|
| 28 |
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S 59.7236 60.4271 59.6079
|
| 29 |
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S 59.7062 60.4219 59.5403
|
| 30 |
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S 59.6119 60.4706 59.4522
|
| 31 |
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S 59.5191 60.4950 59.4095
|
| 32 |
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S 59.4859 60.5164 59.4710
|
| 33 |
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S 59.4736 60.5607 59.5833
|
| 34 |
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S 59.4577 60.6211 59.6682
|
| 35 |
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S 59.4384 60.6842 59.6484
|
| 36 |
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S 59.4388 60.6665 59.7256
|
| 37 |
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S 59.5466 60.6762 59.8905
|
| 38 |
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S 59.6577 60.7444 59.9737
|
| 39 |
+
S 59.6228 60.6701 59.9954
|
| 40 |
+
S 59.5677 60.4821 60.1886
|
| 41 |
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|
5v37_ligand_native_746/MCpath6.xyz
ADDED
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|
| 1 |
+
64
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| 2 |
+
64
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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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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 59.4742 60.7122 59.5903
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 59.3409 60.1936 59.8278
|
| 38 |
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S 59.3308 60.2912 59.8076
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| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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| 55 |
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|
| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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|
| 65 |
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|
| 66 |
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5v37_ligand_native_746/MCpath7.xyz
ADDED
|
@@ -0,0 +1,76 @@
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| 1 |
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74
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74
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| 20 |
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| 21 |
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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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| 37 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 50 |
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| 61 |
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| 64 |
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| 67 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 76 |
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5v37_ligand_native_746/MCpath8.xyz
ADDED
|
@@ -0,0 +1,32 @@
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| 1 |
+
30
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| 2 |
+
30
|
| 3 |
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| 17 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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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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| 32 |
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5v37_ligand_native_746/MCpath9.xyz
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
72
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| 2 |
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72
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| 7 |
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| 8 |
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| 9 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 38 |
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| 40 |
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| 41 |
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| 42 |
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| 44 |
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| 50 |
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| 61 |
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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 |
+
S 59.5491 59.3375 60.0093
|
| 74 |
+
S 59.4563 59.3713 59.8830
|
5v37_ligand_native_746/Pro_lig1.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2a6bc50a1d2766b362ee5b1c70a9806b3f52ab2c3dbbd9f4e792f1de3983341e
|
| 3 |
+
size 323556
|
5v37_ligand_native_746/Pro_lig10.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1c5233afe449a603cfb7e2b19de13cb1c2f6dfad4dd0c2e55970476e70863f45
|
| 3 |
+
size 30528232
|
5v37_ligand_native_746/Pro_lig11.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0a73aad6c6bb9fdac977a87b0ff0f5da9ba695693315de4f75cbb39f28016edd
|
| 3 |
+
size 1238184
|