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- .gitattributes +50 -0
- 4hu1_ligand_native_687/MCpath1.xyz +329 -0
- 4hu1_ligand_native_687/MCpath10.xyz +57 -0
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- 4hu1_ligand_native_687/MCpath34.xyz +141 -0
- 4hu1_ligand_native_687/MCpath35.xyz +58 -0
- 4hu1_ligand_native_687/MCpath36.xyz +144 -0
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- 4hu1_ligand_native_687/MCpath41.xyz +63 -0
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- 4hu1_ligand_native_687/MCpath43.xyz +201 -0
- 4hu1_ligand_native_687/MCpath44.xyz +106 -0
- 4hu1_ligand_native_687/MCpath45.xyz +226 -0
- 4hu1_ligand_native_687/MCpath46.xyz +206 -0
- 4hu1_ligand_native_687/MCpath47.xyz +278 -0
- 4hu1_ligand_native_687/MCpath48.xyz +197 -0
- 4hu1_ligand_native_687/MCpath49.xyz +203 -0
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- 4hu1_ligand_native_687/MCpath50.xyz +117 -0
- 4hu1_ligand_native_687/MCpath6.xyz +52 -0
- 4hu1_ligand_native_687/MCpath7.xyz +204 -0
- 4hu1_ligand_native_687/MCpath8.xyz +230 -0
.gitattributes
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1uwf_ligand_native_613/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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4hu1_ligand_native_687/MCpath1.xyz
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| 1 |
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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| 20 |
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S 44.4456 42.6889 44.4760
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| 21 |
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S 44.5615 42.6975 44.4439
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| 22 |
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| 23 |
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S 44.8410 42.8884 44.2963
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| 24 |
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S 44.9547 42.8909 44.1806
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| 25 |
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S 45.0678 42.6726 43.7611
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S 45.2904 42.5724 43.3546
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| 28 |
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S 45.6609 42.4986 42.9420
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| 29 |
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S 45.8688 42.4850 42.6036
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| 30 |
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S 45.9332 42.4962 42.3305
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| 31 |
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S 46.0450 42.5353 42.1355
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| 32 |
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S 46.1192 42.4774 42.0194
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| 33 |
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S 46.2433 42.4008 42.0552
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| 34 |
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S 46.4229 42.3777 42.2925
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| 35 |
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S 46.5236 42.4459 42.4433
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| 36 |
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4hu1_ligand_native_687/MCpath10.xyz
ADDED
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4hu1_ligand_native_687/MCpath11.xyz
ADDED
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| 1 |
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178
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4hu1_ligand_native_687/MCpath12.xyz
ADDED
|
@@ -0,0 +1,51 @@
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|
| 1 |
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49
|
| 2 |
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49
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| 3 |
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| 4 |
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| 12 |
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| 17 |
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S 43.4645 43.3980 44.4294
|
| 18 |
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S 43.5743 43.3649 44.2605
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| 19 |
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S 43.6400 43.4865 44.1442
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| 20 |
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| 21 |
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| 22 |
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S 43.6610 43.3595 44.3538
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| 23 |
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S 43.6273 43.3158 44.4676
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| 24 |
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S 43.5636 43.3921 44.6359
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| 25 |
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S 43.6313 43.3971 44.7152
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| 26 |
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S 43.7453 43.3480 44.7705
|
| 27 |
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S 43.7072 43.3200 44.8313
|
| 28 |
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S 43.5292 43.3340 44.9318
|
| 29 |
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S 43.2370 43.3527 44.8770
|
| 30 |
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S 42.9928 43.4535 44.7683
|
| 31 |
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S 42.6568 43.5123 44.6372
|
| 32 |
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S 42.2431 43.6269 44.4811
|
| 33 |
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S 41.8458 43.6600 44.3711
|
| 34 |
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|
| 35 |
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S 41.6200 43.9509 43.9667
|
| 36 |
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S 41.5289 44.2858 43.7125
|
| 37 |
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S 41.5040 44.5506 43.3887
|
| 38 |
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S 41.5031 44.7869 43.1360
|
| 39 |
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S 41.5758 44.9465 42.9792
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| 40 |
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S 41.6307 44.9310 42.8220
|
| 41 |
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S 41.6474 44.7842 42.7982
|
| 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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|
4hu1_ligand_native_687/MCpath13.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
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128
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| 2 |
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128
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| 3 |
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| 4 |
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| 18 |
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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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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 80 |
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| 81 |
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| 114 |
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| 122 |
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| 123 |
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| 124 |
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|
| 125 |
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|
| 126 |
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| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
4hu1_ligand_native_687/MCpath14.xyz
ADDED
|
@@ -0,0 +1,380 @@
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| 1 |
+
378
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| 2 |
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378
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| 3 |
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| 380 |
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4hu1_ligand_native_687/MCpath15.xyz
ADDED
|
@@ -0,0 +1,101 @@
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| 1 |
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99
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| 2 |
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99
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| 3 |
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| 4 |
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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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| 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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| 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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|
| 64 |
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|
| 65 |
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S 40.8584 43.3394 44.6393
|
| 66 |
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S 40.8493 43.4258 44.6299
|
| 67 |
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S 40.8828 43.6144 44.6674
|
| 68 |
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S 40.8223 43.7297 44.6587
|
| 69 |
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S 40.6495 43.7855 44.6583
|
| 70 |
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S 40.4641 43.7686 44.6422
|
| 71 |
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S 40.2744 43.7876 44.4996
|
| 72 |
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S 40.0731 43.6814 44.4419
|
| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 80 |
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|
| 81 |
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S 38.0701 43.3855 44.1913
|
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| 83 |
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S 38.0171 43.5490 44.3236
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| 84 |
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S 37.9931 43.5478 44.2706
|
| 85 |
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S 37.9467 43.5999 44.2696
|
| 86 |
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S 37.8948 43.5603 44.2634
|
| 87 |
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S 37.7910 43.4663 44.1473
|
| 88 |
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S 37.5828 43.5032 43.9939
|
| 89 |
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|
| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 101 |
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4hu1_ligand_native_687/MCpath16.xyz
ADDED
|
@@ -0,0 +1,136 @@
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| 1 |
+
134
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134
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| 3 |
+
S 43.9982 42.8729 44.6133
|
| 4 |
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S 43.9800 42.9273 44.6848
|
| 5 |
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|
| 6 |
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|
| 7 |
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S 43.9747 43.1651 44.6827
|
| 8 |
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|
| 9 |
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S 43.7436 43.3557 44.7509
|
| 10 |
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|
| 12 |
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|
| 18 |
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4hu1_ligand_native_687/MCpath17.xyz
ADDED
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176
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S 42.7032 43.0184 41.4226
|
| 136 |
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S 42.8681 43.0775 41.6389
|
| 137 |
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S 42.9859 43.0667 41.8317
|
| 138 |
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S 43.0086 43.0658 41.8892
|
| 139 |
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S 42.9676 43.1312 41.9698
|
| 140 |
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S 42.7764 43.2165 41.9708
|
| 141 |
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S 42.5054 43.3101 41.9392
|
| 142 |
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S 42.3107 43.4997 41.8774
|
| 143 |
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S 42.1220 43.7141 41.7588
|
| 144 |
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S 42.0202 43.7795 41.6294
|
| 145 |
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S 41.9259 43.8558 41.4523
|
| 146 |
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S 41.8247 43.9540 41.2714
|
| 147 |
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S 41.8576 44.0546 41.0692
|
| 148 |
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S 41.9706 44.0302 40.9255
|
| 149 |
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S 41.9774 43.9858 40.8063
|
| 150 |
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S 41.9091 44.0047 40.5996
|
| 151 |
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S 41.7817 44.0740 40.4310
|
| 152 |
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S 41.6287 44.2097 40.3500
|
| 153 |
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S 41.4727 44.2584 40.3203
|
| 154 |
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S 41.2800 44.2917 40.3037
|
| 155 |
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S 41.0495 44.4677 40.4400
|
| 156 |
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S 40.9158 44.6557 40.7093
|
| 157 |
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S 40.9012 44.7582 40.9781
|
| 158 |
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S 40.8657 44.8465 41.1335
|
| 159 |
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S 40.8580 44.9287 41.3029
|
| 160 |
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S 40.8491 44.9645 41.5358
|
| 161 |
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S 40.7889 44.9668 41.7621
|
| 162 |
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S 40.7851 44.9396 41.9387
|
| 163 |
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S 40.7734 44.7937 42.0884
|
| 164 |
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S 40.7560 44.6221 42.1846
|
| 165 |
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S 40.7773 44.4935 42.3133
|
| 166 |
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S 40.9053 44.4073 42.4017
|
| 167 |
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S 40.9534 44.2263 42.5167
|
| 168 |
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S 40.9551 44.0533 42.6549
|
| 169 |
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S 40.9090 43.9464 42.7270
|
| 170 |
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S 40.7832 43.8535 42.7424
|
| 171 |
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S 40.6259 43.7384 42.6687
|
| 172 |
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S 40.4386 43.7634 42.6177
|
| 173 |
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S 40.4662 43.7330 42.6651
|
| 174 |
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S 40.5889 43.6197 42.7719
|
| 175 |
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S 40.6782 43.4452 42.8301
|
| 176 |
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S 40.6819 43.2653 42.9062
|
| 177 |
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S 40.6575 43.0897 42.9620
|
| 178 |
+
S 40.6624 42.9708 42.9112
|
4hu1_ligand_native_687/MCpath18.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
77
|
| 2 |
+
77
|
| 3 |
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| 4 |
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S 44.4374 43.1798 44.1130
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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S 44.5907 42.4551 44.2482
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| 19 |
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S 44.5376 42.5307 44.2311
|
| 20 |
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S 44.5285 42.5200 44.1640
|
| 21 |
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S 44.5479 42.5318 44.1016
|
| 22 |
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S 44.5358 42.5876 44.1559
|
| 23 |
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S 44.5188 42.6791 44.3302
|
| 24 |
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S 44.4859 42.6519 44.5341
|
| 25 |
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S 44.5589 42.7340 44.7049
|
| 26 |
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S 44.6194 42.8007 44.8391
|
| 27 |
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S 44.6472 42.7813 44.9765
|
| 28 |
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S 44.6825 42.8020 45.1332
|
| 29 |
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S 44.7069 42.8186 45.3270
|
| 30 |
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S 44.6697 42.8093 45.6189
|
| 31 |
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S 44.5463 42.7678 45.8495
|
| 32 |
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S 44.3840 42.7920 45.8836
|
| 33 |
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S 44.3206 42.7892 45.9349
|
| 34 |
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S 44.3047 42.8008 45.9685
|
| 35 |
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S 44.2854 42.8502 46.0028
|
| 36 |
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S 44.2145 42.9069 46.0124
|
| 37 |
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S 44.1795 42.8710 45.9632
|
| 38 |
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S 44.2025 42.8590 45.9374
|
| 39 |
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S 44.1287 42.8042 45.8815
|
| 40 |
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S 43.9658 42.6725 45.7597
|
| 41 |
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S 43.7080 42.6402 45.5201
|
| 42 |
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S 43.4024 42.5938 45.2757
|
| 43 |
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S 43.0924 42.6321 45.1278
|
| 44 |
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S 42.8404 42.7214 44.9203
|
| 45 |
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S 42.6024 42.7642 44.6898
|
| 46 |
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S 42.3264 42.7077 44.4680
|
| 47 |
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S 42.1190 42.7179 44.1608
|
| 48 |
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S 42.0173 42.8117 44.0052
|
| 49 |
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S 42.0498 42.9299 43.9573
|
| 50 |
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S 42.1945 43.0734 43.7835
|
| 51 |
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S 42.3386 43.2576 43.5739
|
| 52 |
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S 42.4999 43.3815 43.3858
|
| 53 |
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S 42.4728 43.5569 43.1921
|
| 54 |
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S 42.2960 43.8137 43.0127
|
| 55 |
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|
| 56 |
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S 41.9113 44.1653 42.6288
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| 57 |
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S 41.7746 44.2993 42.4263
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| 58 |
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| 59 |
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S 41.4187 44.4729 42.0314
|
| 60 |
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|
| 61 |
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S 41.2742 44.5111 42.1315
|
| 62 |
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S 41.2680 44.5521 42.2663
|
| 63 |
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S 41.2170 44.6987 42.2977
|
| 64 |
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S 41.1181 44.8024 42.3297
|
| 65 |
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S 41.0610 44.6605 42.4635
|
| 66 |
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S 40.9380 44.5001 42.6444
|
| 67 |
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S 40.8360 44.3610 42.8117
|
| 68 |
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S 40.7990 44.3204 42.8595
|
| 69 |
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S 40.7122 44.2495 42.8351
|
| 70 |
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S 40.6894 44.1560 42.8167
|
| 71 |
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S 40.7214 44.0740 42.8092
|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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S 40.5374 43.5732 42.5962
|
| 77 |
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S 40.4881 43.4178 42.5168
|
| 78 |
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S 40.3741 43.1011 42.4688
|
| 79 |
+
S 40.2891 42.8338 42.4310
|
4hu1_ligand_native_687/MCpath19.xyz
ADDED
|
@@ -0,0 +1,173 @@
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|
| 1 |
+
171
|
| 2 |
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171
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| 3 |
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| 4 |
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| 17 |
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| 22 |
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| 23 |
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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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| 37 |
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| 40 |
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| 48 |
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| 50 |
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| 53 |
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| 55 |
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| 72 |
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| 74 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 83 |
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| 84 |
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| 85 |
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S 44.1007 42.7334 37.7056
|
| 86 |
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S 44.1536 42.6500 37.4835
|
| 87 |
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S 44.1237 42.5774 37.3047
|
| 88 |
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S 43.9475 42.4006 37.1951
|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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S 42.8694 41.4352 37.5607
|
| 94 |
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S 42.6995 41.3633 37.7716
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| 95 |
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| 96 |
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| 97 |
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| 102 |
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4hu1_ligand_native_687/MCpath2.xyz
ADDED
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ADDED
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4hu1_ligand_native_687/MCpath21.xyz
ADDED
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@@ -0,0 +1,188 @@
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4hu1_ligand_native_687/MCpath22.xyz
ADDED
|
@@ -0,0 +1,479 @@
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| 1 |
+
477
|
| 2 |
+
477
|
| 3 |
+
S 43.8940 43.0696 44.7021
|
| 4 |
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S 44.0610 43.0746 44.6855
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| 5 |
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S 44.2115 43.1420 44.6812
|
| 6 |
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S 44.2913 43.1697 44.5751
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| 7 |
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S 44.3339 43.1538 44.4193
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| 8 |
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S 44.3339 43.2584 44.3951
|
| 9 |
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S 44.3060 43.2399 44.3670
|
| 10 |
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S 44.2788 43.0542 44.2810
|
| 11 |
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S 44.2761 43.0614 44.2728
|
| 12 |
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S 44.2798 43.1075 44.3756
|
| 13 |
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S 44.3217 43.1594 44.4672
|
| 14 |
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S 44.3997 43.1697 44.5302
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| 15 |
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S 44.4868 43.2403 44.5806
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| 16 |
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S 44.5288 43.2558 44.6604
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| 17 |
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S 44.6130 43.3459 44.7275
|
| 18 |
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S 44.6619 43.3043 44.7318
|
| 19 |
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S 44.6067 43.2025 44.6776
|
| 20 |
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S 44.4630 43.1723 44.5362
|
| 21 |
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S 44.3594 43.1894 44.3102
|
| 22 |
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S 44.3620 43.2302 44.0509
|
| 23 |
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S 44.4347 43.3390 43.7338
|
| 24 |
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S 44.5329 43.3644 43.3455
|
| 25 |
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S 44.7501 43.3755 43.0074
|
| 26 |
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S 44.9363 43.2937 42.7281
|
| 27 |
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S 45.0544 43.1784 42.4411
|
| 28 |
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S 45.2137 43.0820 42.1879
|
| 29 |
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S 45.4523 42.9924 42.0674
|
| 30 |
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S 45.7486 42.8341 42.1006
|
| 31 |
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S 45.9365 42.4007 42.1303
|
| 32 |
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S 46.1653 42.1041 42.1372
|
| 33 |
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S 46.3672 41.9360 42.2193
|
| 34 |
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S 46.5100 41.9277 42.4402
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| 35 |
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S 46.5269 41.9287 42.7770
|
| 36 |
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S 46.4998 41.9594 43.0183
|
| 37 |
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S 46.4041 42.0343 43.1473
|
| 38 |
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S 46.1465 42.1441 43.2162
|
| 39 |
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S 45.8540 42.3685 43.2773
|
| 40 |
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S 45.6767 42.5319 43.4094
|
| 41 |
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S 45.5609 42.5665 43.5734
|
| 42 |
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S 45.4630 42.4801 43.7422
|
| 43 |
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S 45.5223 42.4860 43.9536
|
| 44 |
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S 45.6917 42.3281 43.9731
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| 45 |
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S 45.8502 42.1631 43.8804
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| 46 |
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S 46.0517 42.2324 43.8447
|
| 47 |
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S 46.2585 42.3996 43.8444
|
| 48 |
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S 46.4011 42.5458 43.8315
|
| 49 |
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S 46.4278 42.7066 43.7240
|
| 50 |
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S 46.3912 42.7485 43.6839
|
| 51 |
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S 46.3784 42.7403 43.6418
|
| 52 |
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S 46.3798 42.7300 43.6105
|
| 53 |
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S 46.4605 42.8271 43.6076
|
| 54 |
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S 46.4139 42.7062 43.5595
|
| 55 |
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S 46.4363 42.5970 43.5940
|
| 56 |
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S 46.4473 42.5147 43.6105
|
| 57 |
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S 46.4782 42.5618 43.5734
|
| 58 |
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S 46.4662 42.5106 43.4504
|
| 59 |
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S 46.4452 42.3990 43.3748
|
| 60 |
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S 46.4327 42.4989 43.5065
|
| 61 |
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S 46.4341 42.5192 43.7118
|
| 62 |
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S 46.4945 42.5145 43.7845
|
| 63 |
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S 46.5737 42.4575 43.7012
|
| 64 |
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S 46.7469 42.4873 43.6331
|
| 65 |
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S 46.8250 42.5285 43.5011
|
| 66 |
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S 46.8349 42.4517 43.4033
|
| 67 |
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S 46.8735 42.3444 43.4138
|
| 68 |
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S 46.9193 42.3079 43.3291
|
| 69 |
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S 46.9967 42.3269 43.2389
|
| 70 |
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S 47.0687 42.2771 43.2013
|
| 71 |
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S 47.1777 42.2453 43.1877
|
| 72 |
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S 47.3316 42.1970 43.1643
|
| 73 |
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S 47.5449 42.1128 43.2028
|
| 74 |
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S 47.7958 42.0905 43.2294
|
| 75 |
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S 48.0173 42.1181 43.2121
|
| 76 |
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S 48.1617 42.0677 43.2596
|
| 77 |
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S 48.1703 41.9196 43.3315
|
| 78 |
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S 48.1378 41.6339 43.3899
|
| 79 |
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S 48.1158 41.4856 43.4480
|
| 80 |
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S 48.0699 41.5336 43.4938
|
| 81 |
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S 47.9992 41.5719 43.4882
|
| 82 |
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S 47.9345 41.3988 43.5057
|
| 83 |
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S 47.8816 41.1240 43.5839
|
| 84 |
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S 47.8627 40.9978 43.6926
|
| 85 |
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S 47.7715 40.9783 43.7231
|
| 86 |
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S 47.6629 40.9240 43.6186
|
| 87 |
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S 47.5412 41.0162 43.4842
|
| 88 |
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S 47.4997 41.2220 43.2786
|
| 89 |
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S 47.5096 41.4076 43.2092
|
| 90 |
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S 47.4731 41.4482 43.1724
|
| 91 |
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S 47.4945 41.4836 43.1964
|
| 92 |
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S 47.6144 41.4918 43.1848
|
| 93 |
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S 47.6473 41.3438 43.2566
|
| 94 |
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S 47.6607 41.2767 43.3158
|
| 95 |
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S 47.7673 41.2598 43.2941
|
| 96 |
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S 47.7341 41.1947 43.2570
|
| 97 |
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S 47.7598 41.2591 43.2020
|
| 98 |
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S 47.8556 41.4184 43.1940
|
| 99 |
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S 47.8157 41.5484 43.2829
|
| 100 |
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S 47.6525 41.4859 43.5008
|
| 101 |
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S 47.4596 41.5485 43.6194
|
| 102 |
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S 47.3510 41.5850 43.6363
|
| 103 |
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S 47.3349 41.6186 43.7991
|
| 104 |
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S 47.3124 41.5792 43.9877
|
| 105 |
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S 47.3100 41.4985 44.1474
|
| 106 |
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S 47.2342 41.4121 44.7070
|
| 107 |
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S 47.1833 41.4113 45.4354
|
| 108 |
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S 47.1981 41.3292 45.9355
|
| 109 |
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S 47.1740 41.3783 46.1537
|
| 110 |
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S 46.9864 41.4740 46.0662
|
| 111 |
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S 46.6686 41.6768 45.8162
|
| 112 |
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S 46.3521 41.8284 45.6192
|
| 113 |
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S 46.1151 41.9039 45.5685
|
| 114 |
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S 45.9851 41.9690 45.5658
|
| 115 |
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S 45.9252 42.0803 45.4824
|
| 116 |
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S 45.8862 42.2188 45.4595
|
| 117 |
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S 45.8143 42.3803 45.6118
|
| 118 |
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S 45.6424 42.3885 45.6739
|
| 119 |
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S 45.4323 42.3482 45.7910
|
| 120 |
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S 45.1583 42.3022 46.0574
|
| 121 |
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S 44.9639 42.3816 46.1944
|
| 122 |
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S 44.8605 42.5165 46.1282
|
| 123 |
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S 44.7131 42.5402 45.9415
|
| 124 |
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S 44.4955 42.5053 45.8857
|
| 125 |
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S 44.3488 42.5185 45.9635
|
| 126 |
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S 44.1964 42.6111 45.9582
|
| 127 |
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S 44.0407 42.7238 45.9646
|
| 128 |
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S 43.8774 42.7380 45.8873
|
| 129 |
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S 43.6235 42.6791 45.8704
|
| 130 |
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S 43.3857 42.6468 45.8764
|
| 131 |
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S 43.1699 42.5515 45.7606
|
| 132 |
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S 43.0233 42.4797 45.6268
|
| 133 |
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S 42.9331 42.6134 45.4013
|
| 134 |
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S 42.9726 42.8021 45.2252
|
| 135 |
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S 43.0089 42.9690 45.1000
|
| 136 |
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S 43.0429 43.1247 45.0930
|
| 137 |
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S 42.9404 43.1763 45.0631
|
| 138 |
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S 42.7827 43.3082 45.0812
|
| 139 |
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S 42.6177 43.4550 45.0619
|
| 140 |
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S 42.4907 43.5281 45.0011
|
| 141 |
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S 42.4385 43.6034 44.8507
|
| 142 |
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S 42.3395 43.7021 44.6358
|
| 143 |
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S 42.1581 43.7722 44.3681
|
| 144 |
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S 42.0222 43.8441 44.2572
|
| 145 |
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S 41.9757 43.8604 44.1730
|
| 146 |
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S 41.9831 43.8918 44.1043
|
| 147 |
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S 41.9852 43.8824 43.9414
|
| 148 |
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S 41.9152 43.8823 43.6898
|
| 149 |
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S 41.8528 43.8555 43.4782
|
| 150 |
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S 41.7883 43.8444 43.3187
|
| 151 |
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S 41.7415 43.9042 43.1940
|
| 152 |
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S 41.6773 43.9056 43.1342
|
| 153 |
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S 41.6280 43.9906 43.1784
|
| 154 |
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S 41.5373 44.1034 43.2091
|
| 155 |
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S 41.5285 44.1962 43.2956
|
| 156 |
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S 41.5895 44.2715 43.4197
|
| 157 |
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S 41.5816 44.4193 43.5408
|
| 158 |
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S 41.5197 44.5903 43.5291
|
| 159 |
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S 41.4653 44.6773 43.4821
|
| 160 |
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S 41.4475 44.7335 43.3981
|
| 161 |
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S 41.4923 44.8148 43.2698
|
| 162 |
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S 41.4183 44.9840 43.1077
|
| 163 |
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S 41.3813 45.1948 43.0821
|
| 164 |
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S 41.3877 45.3550 43.1648
|
| 165 |
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S 41.4368 45.4064 43.1856
|
| 166 |
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S 41.4763 45.4472 43.2875
|
| 167 |
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S 41.5525 45.5830 43.4654
|
| 168 |
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S 41.6638 45.7215 43.6306
|
| 169 |
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S 41.7538 45.7223 43.7260
|
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|
4hu1_ligand_native_687/MCpath23.xyz
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| 1 |
+
256
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| 2 |
+
256
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| 3 |
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| 4 |
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| 229 |
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| 230 |
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S 39.2142 48.3479 32.1394
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ADDED
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| 215 |
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| 216 |
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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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| 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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| 247 |
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| 248 |
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| 249 |
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|
| 250 |
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|
4hu1_ligand_native_687/MCpath25.xyz
ADDED
|
@@ -0,0 +1,149 @@
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| 1 |
+
147
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| 2 |
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147
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 64 |
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| 65 |
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| 74 |
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| 75 |
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4hu1_ligand_native_687/MCpath26.xyz
ADDED
|
@@ -0,0 +1,219 @@
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| 1 |
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217
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| 2 |
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217
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| 3 |
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| 4 |
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| 182 |
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| 196 |
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| 197 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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|
| 203 |
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| 204 |
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| 206 |
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| 207 |
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| 208 |
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|
| 209 |
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S 36.4976 44.5168 43.7573
|
| 210 |
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S 36.6491 44.4227 43.6063
|
| 211 |
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S 36.7379 44.3364 43.4550
|
| 212 |
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S 36.7148 44.3569 43.3245
|
| 213 |
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S 36.6509 44.4576 43.2047
|
| 214 |
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|
| 215 |
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S 36.4586 44.6021 42.7904
|
| 216 |
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S 36.3513 44.5910 42.5563
|
| 217 |
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|
| 218 |
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S 35.9300 44.6722 42.1699
|
| 219 |
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|
4hu1_ligand_native_687/MCpath27.xyz
ADDED
|
@@ -0,0 +1,129 @@
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|
| 1 |
+
127
|
| 2 |
+
127
|
| 3 |
+
S 44.1430 42.8938 44.6239
|
| 4 |
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S 44.1310 42.9478 44.4675
|
| 5 |
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S 44.1015 43.0766 44.3034
|
| 6 |
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S 44.0721 43.1629 44.1871
|
| 7 |
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S 44.0677 43.1949 44.2128
|
| 8 |
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|
| 9 |
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S 44.2745 43.1975 44.3981
|
| 10 |
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S 44.3976 43.1114 44.5297
|
| 11 |
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|
| 12 |
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S 44.4631 42.9442 44.6191
|
| 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 44.5736 42.6048 44.1481
|
| 18 |
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S 44.5530 42.6366 44.2285
|
| 19 |
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S 44.5054 42.6239 44.3258
|
| 20 |
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|
| 21 |
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S 44.5813 42.3985 44.5176
|
| 22 |
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S 44.8269 42.3356 44.6048
|
| 23 |
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S 45.0293 42.3389 44.6904
|
| 24 |
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S 45.0567 42.2831 44.8599
|
| 25 |
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S 45.2243 42.2317 44.8930
|
| 26 |
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S 45.5269 42.2778 44.8318
|
| 27 |
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S 45.8163 42.3098 44.5742
|
| 28 |
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S 46.0454 42.2208 44.2511
|
| 29 |
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S 46.3086 42.2525 44.0097
|
| 30 |
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S 46.5349 42.3976 43.8909
|
| 31 |
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S 46.5128 42.4336 43.8221
|
| 32 |
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S 46.2686 42.4210 43.6869
|
| 33 |
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S 46.1576 42.5064 43.5994
|
| 34 |
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S 46.1503 42.5670 43.4293
|
| 35 |
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S 46.2263 42.5362 43.2708
|
| 36 |
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S 46.2741 42.3750 43.0892
|
| 37 |
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4hu1_ligand_native_687/MCpath28.xyz
ADDED
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4hu1_ligand_native_687/MCpath29.xyz
ADDED
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S 43.6211 41.6752 43.5768
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| 152 |
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S 43.5510 41.8037 43.5880
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| 153 |
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| 161 |
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| 162 |
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4hu1_ligand_native_687/MCpath3.xyz
ADDED
|
@@ -0,0 +1,193 @@
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| 1 |
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191
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| 2 |
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191
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| 193 |
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|
4hu1_ligand_native_687/MCpath30.xyz
ADDED
|
@@ -0,0 +1,258 @@
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| 236 |
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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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| 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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|
| 255 |
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|
| 256 |
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| 257 |
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| 258 |
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|
4hu1_ligand_native_687/MCpath31.xyz
ADDED
|
@@ -0,0 +1,114 @@
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|
| 1 |
+
112
|
| 2 |
+
112
|
| 3 |
+
S 44.3380 42.8094 44.6823
|
| 4 |
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|
| 5 |
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| 6 |
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S 44.1380 42.9730 44.4877
|
| 7 |
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S 44.1570 42.9705 44.4511
|
| 8 |
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|
| 9 |
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|
| 10 |
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S 44.1506 43.0790 44.2001
|
| 11 |
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S 44.2043 43.1130 44.2307
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| 12 |
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S 44.3452 43.1954 44.2700
|
| 13 |
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S 44.4895 43.2841 44.3260
|
| 14 |
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S 44.5708 43.4049 44.3944
|
| 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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S 44.8462 43.5469 44.4775
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| 22 |
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S 44.8356 43.4749 44.5985
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| 23 |
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S 44.6565 43.3651 44.6559
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| 24 |
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S 44.4536 43.3003 44.6880
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| 25 |
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S 44.3059 43.1773 44.7736
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| 26 |
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S 44.2271 43.0927 44.8052
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| 27 |
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S 44.1021 42.9608 44.7385
|
| 28 |
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S 43.8854 42.8238 44.7057
|
| 29 |
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S 43.4244 42.6151 44.6483
|
| 30 |
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S 42.9910 42.4989 44.5672
|
| 31 |
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S 42.6466 42.4957 44.5778
|
| 32 |
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S 42.3796 42.5649 44.6316
|
| 33 |
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S 42.1959 42.5893 44.6796
|
| 34 |
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S 42.1108 42.6819 44.6679
|
| 35 |
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S 42.1113 42.8182 44.5699
|
| 36 |
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S 42.1558 42.9872 44.4879
|
| 37 |
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S 42.1694 43.1697 44.4609
|
| 38 |
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S 42.2289 43.4121 44.4823
|
| 39 |
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S 42.3138 43.7128 44.4726
|
| 40 |
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S 42.4781 44.0130 44.3653
|
| 41 |
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S 42.6520 44.1795 44.3050
|
| 42 |
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S 42.7200 44.2756 44.2602
|
| 43 |
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S 42.7206 44.2538 44.2721
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| 44 |
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S 42.6659 44.2166 44.3239
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| 45 |
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S 42.6239 44.2124 44.3139
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| 46 |
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S 42.5750 44.2732 44.2501
|
| 47 |
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S 42.4895 44.4226 44.2346
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| 48 |
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S 42.4090 44.6411 44.1584
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| 49 |
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S 42.3634 44.7924 44.0612
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| 50 |
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S 42.3315 44.8620 44.0077
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| 51 |
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S 42.3162 44.9337 43.8236
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| 52 |
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S 42.4485 44.9898 43.5634
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| 53 |
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S 42.7015 44.8912 43.2731
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| 54 |
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S 42.8706 44.7224 42.9265
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| 55 |
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S 42.9708 44.6199 42.5619
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| 56 |
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S 43.0222 44.5886 42.1698
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| 57 |
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S 43.1235 44.5775 41.8090
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| 58 |
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S 43.2555 44.6656 41.5594
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| 59 |
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| 60 |
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S 43.4465 44.4795 41.1202
|
| 61 |
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S 43.5349 44.3628 41.1000
|
| 62 |
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S 43.5043 44.2281 41.2001
|
| 63 |
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S 43.3586 43.9736 41.2603
|
| 64 |
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S 43.1970 43.8198 41.3275
|
| 65 |
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S 43.1142 43.7665 41.2338
|
| 66 |
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S 42.9664 43.7727 41.0764
|
| 67 |
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S 42.7561 43.8349 40.9513
|
| 68 |
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S 42.6454 43.9641 40.7971
|
| 69 |
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S 42.6009 44.1274 40.6447
|
| 70 |
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S 42.5925 44.2925 40.4837
|
| 71 |
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S 42.6363 44.4270 40.4134
|
| 72 |
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S 42.5891 44.5128 40.3228
|
| 73 |
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S 42.4501 44.8079 40.2539
|
| 74 |
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S 42.3370 45.0775 40.0687
|
| 75 |
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S 42.2729 45.2923 39.8938
|
| 76 |
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S 42.1874 45.4641 39.6908
|
| 77 |
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S 42.0970 45.5785 39.4716
|
| 78 |
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S 42.0185 45.6386 39.3273
|
| 79 |
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S 41.9722 45.6131 39.2142
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| 80 |
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S 41.8705 45.5732 39.1938
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| 81 |
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S 41.6714 45.5769 39.2879
|
| 82 |
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S 41.5057 45.4819 39.2601
|
| 83 |
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S 41.3459 45.4590 39.2754
|
| 84 |
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S 41.2659 45.4106 39.3183
|
| 85 |
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S 41.1152 45.2951 39.3216
|
| 86 |
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S 40.9730 45.1293 39.1940
|
| 87 |
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S 40.8672 44.9486 39.0215
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| 88 |
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S 40.7997 44.7410 38.8102
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| 89 |
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S 40.7140 44.5977 38.6393
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| 90 |
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S 40.7002 44.5451 38.5419
|
| 91 |
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S 40.6602 44.5451 38.4322
|
| 92 |
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S 40.5853 44.5035 38.3112
|
| 93 |
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S 40.5655 44.4622 38.1718
|
| 94 |
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S 40.5840 44.3746 38.0657
|
| 95 |
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S 40.5617 44.3843 37.9328
|
| 96 |
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S 40.5181 44.4421 37.8237
|
| 97 |
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S 40.4421 44.4300 37.7639
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| 98 |
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S 40.5027 44.2956 37.7027
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| 99 |
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S 40.4937 44.2785 37.6795
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| 100 |
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S 40.3983 44.4585 37.5622
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| 101 |
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S 40.3663 44.5342 37.3679
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| 102 |
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S 40.4488 44.5718 37.1254
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| 103 |
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S 40.5297 44.7001 36.9527
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| 104 |
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S 40.5317 44.7185 36.7532
|
| 105 |
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S 40.4495 44.7522 36.5377
|
| 106 |
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S 40.3553 44.7843 36.3191
|
| 107 |
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S 40.2297 44.8437 36.1955
|
| 108 |
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S 40.0590 44.9357 36.1186
|
| 109 |
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S 39.9509 44.9188 36.1712
|
| 110 |
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S 39.8141 44.8202 36.2782
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| 111 |
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S 39.6091 44.6620 36.3983
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| 112 |
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S 39.3934 44.4997 36.4816
|
| 113 |
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S 39.1878 44.4089 36.5227
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| 114 |
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S 38.9959 44.4262 36.5831
|
4hu1_ligand_native_687/MCpath32.xyz
ADDED
|
@@ -0,0 +1,175 @@
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|
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|
|
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|
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|
|
|
|
|
|
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|
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|
| 1 |
+
173
|
| 2 |
+
173
|
| 3 |
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S 44.4471 43.0648 44.0855
|
| 4 |
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|
| 5 |
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|
| 6 |
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| 7 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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S 44.0541 43.5554 44.8158
|
| 23 |
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S 43.7889 43.5058 44.9023
|
| 24 |
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S 43.4160 43.4734 44.9395
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| 25 |
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S 43.0916 43.6307 44.9453
|
| 26 |
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S 42.8238 43.6826 44.9007
|
| 27 |
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S 42.7346 43.7398 44.8457
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| 28 |
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S 42.6526 43.7883 44.8381
|
| 29 |
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S 42.5802 43.7221 44.8568
|
| 30 |
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S 42.5922 43.5841 44.7004
|
| 31 |
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S 42.5720 43.5005 44.5048
|
| 32 |
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S 42.4135 43.5280 44.3944
|
| 33 |
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S 42.2952 43.5645 44.2894
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| 34 |
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S 42.2874 43.6766 44.0627
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| 35 |
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S 42.2788 43.7972 43.7497
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| 36 |
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S 42.2431 43.8868 43.3747
|
| 37 |
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S 42.2553 43.9797 42.9985
|
| 38 |
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S 42.3213 44.1511 42.6527
|
| 39 |
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S 42.3360 44.4413 42.4519
|
| 40 |
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S 42.2832 44.5723 42.3444
|
| 41 |
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S 42.1526 44.5986 42.2601
|
| 42 |
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S 42.0364 44.5697 42.1127
|
| 43 |
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S 41.8875 44.5643 42.0502
|
| 44 |
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S 41.8045 44.5486 42.0113
|
| 45 |
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S 41.8346 44.4371 41.8413
|
| 46 |
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S 41.9780 44.3237 41.6403
|
| 47 |
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S 42.0868 44.2001 41.3591
|
| 48 |
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S 42.2113 44.0225 41.0302
|
| 49 |
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S 42.4331 43.8055 40.6511
|
| 50 |
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S 42.7528 43.5359 40.3124
|
| 51 |
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S 43.0908 43.2612 40.0585
|
| 52 |
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S 43.3265 43.0552 39.8142
|
| 53 |
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S 43.4786 42.8695 39.6130
|
| 54 |
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S 43.5940 42.8003 39.5052
|
| 55 |
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S 43.6468 42.7312 39.3904
|
| 56 |
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S 43.5940 42.5074 39.3217
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| 57 |
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S 43.3987 42.2171 39.2769
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| 58 |
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S 43.2254 42.0315 39.2377
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| 59 |
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S 43.0320 41.9558 39.2309
|
| 60 |
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S 42.8350 41.9549 39.2521
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| 61 |
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S 42.6706 41.9159 39.3082
|
| 62 |
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S 42.5066 41.7591 39.4071
|
| 63 |
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S 42.4528 41.7034 39.4723
|
| 64 |
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S 42.4428 41.7444 39.4658
|
| 65 |
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S 42.4801 41.7873 39.5447
|
| 66 |
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S 42.5207 41.7652 39.6533
|
| 67 |
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S 42.5173 41.7858 39.7091
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| 68 |
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S 42.4794 41.7590 39.7718
|
| 69 |
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S 42.4998 41.6841 39.8821
|
| 70 |
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S 42.5063 41.6155 39.8623
|
| 71 |
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S 42.5705 41.6012 39.7613
|
| 72 |
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S 42.6995 41.5530 39.6386
|
| 73 |
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S 42.7630 41.4681 39.4511
|
| 74 |
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S 42.7890 41.2213 39.2940
|
| 75 |
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S 42.8932 40.9140 39.1392
|
| 76 |
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S 42.9679 40.6040 38.9922
|
| 77 |
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S 43.0601 40.3498 38.7465
|
| 78 |
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S 43.2495 40.0779 38.5082
|
| 79 |
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S 43.4859 39.8108 38.3567
|
| 80 |
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S 43.6974 39.5884 38.3100
|
| 81 |
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S 43.9080 39.4038 38.3370
|
| 82 |
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S 44.0219 39.3586 38.2882
|
| 83 |
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S 44.2089 39.3239 38.2313
|
| 84 |
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S 44.3098 39.2931 38.2587
|
| 85 |
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S 44.1744 39.3805 38.4087
|
| 86 |
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S 44.1184 39.6512 38.5816
|
| 87 |
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S 44.2252 39.9325 38.8266
|
| 88 |
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S 44.3305 40.2266 39.1292
|
| 89 |
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S 44.5003 40.5531 39.3683
|
| 90 |
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S 44.6446 40.8238 39.5467
|
| 91 |
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S 44.7254 41.0193 39.7162
|
| 92 |
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S 44.9322 41.1294 39.9089
|
| 93 |
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S 45.0968 41.2874 39.9250
|
| 94 |
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S 45.1819 41.4137 39.9293
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| 95 |
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S 45.1505 41.4815 39.9252
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| 96 |
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| 97 |
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S 45.2504 41.7033 39.6041
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| 98 |
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S 45.3050 41.7933 39.3561
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| 99 |
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S 45.3132 41.7554 39.1714
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| 100 |
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S 45.2940 41.6412 39.2061
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S 45.3141 41.5070 39.2866
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| 102 |
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S 45.3667 41.3649 39.4200
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| 103 |
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S 45.3963 41.2456 39.5289
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| 104 |
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S 45.4696 41.0019 39.4973
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| 105 |
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S 45.5984 40.7074 39.4385
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| 106 |
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| 107 |
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| 108 |
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S 45.7826 39.9440 39.2477
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| 109 |
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4hu1_ligand_native_687/MCpath33.xyz
ADDED
|
@@ -0,0 +1,159 @@
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| 1 |
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157
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4hu1_ligand_native_687/MCpath34.xyz
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
139
|
| 2 |
+
139
|
| 3 |
+
S 43.9778 42.6986 44.4746
|
| 4 |
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S 43.9483 42.7767 44.4614
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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S 43.9228 42.7432 44.3849
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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S 43.8156 42.6784 44.4964
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| 13 |
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S 43.8552 42.7431 44.5052
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| 14 |
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S 43.9506 42.7475 44.5308
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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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S 43.6847 42.5422 44.4824
|
| 31 |
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S 43.7607 42.5589 44.5320
|
| 32 |
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S 43.7702 42.4726 44.5774
|
| 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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S 43.6185 42.0230 44.5073
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| 50 |
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S 43.5722 41.7962 44.3484
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| 51 |
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S 43.6324 41.5571 44.2042
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| 52 |
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S 43.7513 41.2212 44.0871
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| 53 |
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| 54 |
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S 43.8395 41.0907 43.8201
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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S 43.8182 41.9122 41.5160
|
| 62 |
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S 43.8489 42.0431 41.5529
|
| 63 |
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S 43.9270 42.1200 41.6833
|
| 64 |
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S 43.9627 42.2256 41.7116
|
| 65 |
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S 43.9938 42.3518 41.7523
|
| 66 |
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S 44.0291 42.4440 41.6807
|
| 67 |
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S 44.0446 42.5520 41.6033
|
| 68 |
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S 43.9535 42.4862 41.5517
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| 69 |
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S 43.7965 42.3963 41.4300
|
| 70 |
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S 43.6241 42.3930 41.3085
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| 71 |
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| 72 |
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S 43.2740 42.4460 41.1292
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| 73 |
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| 74 |
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S 43.1574 42.7003 40.8761
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| 75 |
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S 43.2305 42.8651 40.5609
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| 76 |
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S 43.2063 43.0961 40.2863
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| 77 |
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S 43.1985 43.3175 39.9799
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| 78 |
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S 43.2088 43.5195 39.7184
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| 79 |
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S 43.1845 43.6828 39.4855
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| 80 |
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S 43.1478 43.7341 39.3525
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| 81 |
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S 43.1053 43.7681 39.2588
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| 82 |
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S 43.1173 43.8092 39.1444
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| 83 |
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S 43.2547 43.7805 39.1120
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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S 44.5946 43.5874 39.6195
|
| 92 |
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S 44.7143 43.5963 39.5497
|
| 93 |
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S 44.7653 43.5967 39.5939
|
| 94 |
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S 44.7111 43.5233 39.7480
|
| 95 |
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S 44.6284 43.5152 39.8966
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| 96 |
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S 44.4465 43.4865 39.9138
|
| 97 |
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S 44.2438 43.5072 39.7828
|
| 98 |
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S 44.2401 43.5116 39.5965
|
| 99 |
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S 44.3429 43.5428 39.4566
|
| 100 |
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S 44.3737 43.4695 39.4902
|
| 101 |
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S 44.3368 43.5436 39.5330
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| 102 |
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S 44.2905 43.6538 39.4961
|
| 103 |
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S 44.3059 43.6071 39.4525
|
| 104 |
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S 44.3647 43.5279 39.4681
|
| 105 |
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S 44.4806 43.3572 39.5296
|
| 106 |
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S 44.5938 43.1536 39.5486
|
| 107 |
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S 44.6773 43.1565 39.4844
|
| 108 |
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S 44.6735 43.3693 39.3561
|
| 109 |
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S 44.5886 43.5468 39.2372
|
| 110 |
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S 44.5886 43.5462 39.2034
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| 111 |
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S 44.6632 43.4202 39.2744
|
| 112 |
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S 44.6292 43.3159 39.3181
|
| 113 |
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S 44.5717 43.1871 39.3576
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| 114 |
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S 44.5113 43.2350 39.3484
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| 115 |
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S 44.5192 43.4910 39.3429
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| 116 |
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S 44.6619 43.6942 39.4072
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| 117 |
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S 44.8618 43.7262 39.5078
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| 118 |
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S 44.9393 43.6707 39.5863
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| 119 |
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S 44.8531 43.6982 39.4752
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| 120 |
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S 44.7184 43.7523 39.4493
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| 121 |
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S 44.5739 43.7178 39.5337
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| 122 |
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S 44.5013 43.6804 39.5488
|
| 123 |
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S 44.4153 43.7490 39.5521
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| 124 |
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S 44.3986 43.7448 39.5628
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| 125 |
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S 44.5045 43.6716 39.5235
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| 126 |
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S 44.5935 43.4652 39.5351
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| 127 |
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S 44.7410 43.3183 39.5273
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| 128 |
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S 44.7823 43.3531 39.4833
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| 129 |
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| 130 |
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| 131 |
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S 44.6086 43.3267 39.6134
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| 132 |
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S 44.5034 43.3653 39.6440
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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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S 41.2951 43.2411 39.7553
|
| 141 |
+
S 41.0423 43.2112 39.6686
|
4hu1_ligand_native_687/MCpath35.xyz
ADDED
|
@@ -0,0 +1,58 @@
|
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|
| 1 |
+
56
|
| 2 |
+
56
|
| 3 |
+
S 43.7680 43.0309 44.2025
|
| 4 |
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S 43.9198 42.9305 44.2636
|
| 5 |
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|
| 6 |
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S 44.0960 42.8503 44.6338
|
| 7 |
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S 44.1605 42.9067 44.6641
|
| 8 |
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S 44.2403 42.9613 44.5506
|
| 9 |
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S 44.3071 42.9110 44.3356
|
| 10 |
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S 44.3795 42.8585 44.1057
|
| 11 |
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S 44.3434 42.7105 43.9307
|
| 12 |
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S 44.3492 42.6022 43.7852
|
| 13 |
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S 44.4734 42.5955 43.7061
|
| 14 |
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S 44.6033 42.6557 43.6331
|
| 15 |
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S 44.7614 42.7093 43.5211
|
| 16 |
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S 44.8920 42.7026 43.4606
|
| 17 |
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S 44.9619 42.7160 43.3881
|
| 18 |
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S 44.9597 42.6196 43.2748
|
| 19 |
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S 44.8155 42.4685 43.1363
|
| 20 |
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S 44.6641 42.3981 43.0911
|
| 21 |
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S 44.6796 42.3660 43.1373
|
| 22 |
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S 44.7335 42.4163 43.1430
|
| 23 |
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S 44.7483 42.4538 43.1167
|
| 24 |
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S 44.7696 42.5362 43.1484
|
| 25 |
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S 44.8136 42.5025 43.1406
|
| 26 |
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S 44.9355 42.4163 43.2035
|
| 27 |
+
S 44.9985 42.3052 43.2576
|
| 28 |
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S 44.9298 42.3928 43.3096
|
| 29 |
+
S 44.8194 42.5259 43.3833
|
| 30 |
+
S 44.6511 42.5446 43.5002
|
| 31 |
+
S 44.5272 42.6226 43.5780
|
| 32 |
+
S 44.3359 42.6912 43.6476
|
| 33 |
+
S 44.2511 42.8475 43.7401
|
| 34 |
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S 44.1876 42.9286 43.8285
|
| 35 |
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S 44.1718 42.9317 43.8734
|
| 36 |
+
S 44.1553 42.8838 43.9036
|
| 37 |
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S 44.0936 42.9267 43.8843
|
| 38 |
+
S 43.9801 43.0135 43.9222
|
| 39 |
+
S 43.6502 43.1473 43.9696
|
| 40 |
+
S 43.2505 43.3938 43.9497
|
| 41 |
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S 42.9263 43.5811 43.8079
|
| 42 |
+
S 42.6469 43.5730 43.6741
|
| 43 |
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S 42.4234 43.5029 43.6094
|
| 44 |
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S 42.2723 43.4024 43.5252
|
| 45 |
+
S 42.2732 43.3177 43.4250
|
| 46 |
+
S 42.3036 43.3216 43.2770
|
| 47 |
+
S 42.3147 43.3749 43.1610
|
| 48 |
+
S 42.2374 43.5020 43.0941
|
| 49 |
+
S 42.0762 43.6105 43.1003
|
| 50 |
+
S 41.8255 43.5437 43.1542
|
| 51 |
+
S 41.5735 43.4891 43.2434
|
| 52 |
+
S 41.4535 43.4055 43.2466
|
| 53 |
+
S 41.3670 43.3027 43.1081
|
| 54 |
+
S 41.3419 43.2035 42.8886
|
| 55 |
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S 41.3005 43.1065 42.6135
|
| 56 |
+
S 41.2532 43.0525 42.2840
|
| 57 |
+
S 41.1907 43.0448 41.9542
|
| 58 |
+
S 41.1944 42.9759 41.6985
|
4hu1_ligand_native_687/MCpath36.xyz
ADDED
|
@@ -0,0 +1,144 @@
|
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|
| 1 |
+
142
|
| 2 |
+
142
|
| 3 |
+
S 43.9155 43.1062 44.8348
|
| 4 |
+
S 43.9218 43.1038 44.8392
|
| 5 |
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S 43.9021 43.0094 44.7449
|
| 6 |
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S 43.9404 42.9594 44.6130
|
| 7 |
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S 43.9263 42.9216 44.5230
|
| 8 |
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S 43.9254 42.8194 44.4393
|
| 9 |
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S 43.9544 42.7539 44.3673
|
| 10 |
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S 43.8898 42.7335 44.2924
|
| 11 |
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S 43.7542 42.6493 44.2806
|
| 12 |
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S 43.6991 42.6656 44.3453
|
| 13 |
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S 43.7504 42.7876 44.4178
|
| 14 |
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S 43.7921 42.7879 44.3962
|
| 15 |
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S 43.8032 42.7968 44.3960
|
| 16 |
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S 43.7542 42.8042 44.5083
|
| 17 |
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S 43.6863 42.7524 44.6302
|
| 18 |
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S 43.6248 42.7471 44.7819
|
| 19 |
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S 43.5777 42.5501 44.9031
|
| 20 |
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S 43.5235 42.3571 44.9629
|
| 21 |
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S 43.4952 42.2992 45.0481
|
| 22 |
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S 43.5623 42.3189 45.2725
|
| 23 |
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S 43.7653 42.4942 45.5431
|
| 24 |
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S 43.9070 42.5794 45.7794
|
| 25 |
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S 43.9769 42.5764 45.8135
|
| 26 |
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S 44.0608 42.7117 45.7737
|
| 27 |
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S 44.2354 42.6727 45.8202
|
| 28 |
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S 44.5993 42.5305 45.8169
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 36 |
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| 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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| 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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| 109 |
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| 110 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 119 |
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| 120 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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4hu1_ligand_native_687/MCpath37.xyz
ADDED
|
@@ -0,0 +1,53 @@
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51
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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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|
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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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| 52 |
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| 53 |
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4hu1_ligand_native_687/MCpath38.xyz
ADDED
|
@@ -0,0 +1,193 @@
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| 1 |
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191
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191
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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 46.1684 42.3371 42.1451
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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S 46.4145 42.4302 42.2728
|
| 44 |
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|
| 45 |
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S 46.3780 42.4531 42.4497
|
| 46 |
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S 46.2878 42.4612 42.4953
|
| 47 |
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S 46.3431 42.4457 42.5645
|
| 48 |
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S 46.4840 42.3501 42.6033
|
| 49 |
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S 46.5844 42.2806 42.5534
|
| 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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|
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4hu1_ligand_native_687/MCpath39.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 131 |
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|
4hu1_ligand_native_687/MCpath4.xyz
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
121
|
| 2 |
+
121
|
| 3 |
+
S 44.0280 42.9582 44.4573
|
| 4 |
+
S 44.0438 42.9048 44.4364
|
| 5 |
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|
| 6 |
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S 44.2474 42.9240 44.3204
|
| 7 |
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S 44.3777 42.8529 44.3035
|
| 8 |
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S 44.4991 42.8714 44.3011
|
| 9 |
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S 44.5151 42.9127 44.2536
|
| 10 |
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S 44.4789 42.9404 44.1568
|
| 11 |
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S 44.4660 42.8956 44.1202
|
| 12 |
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S 44.3982 42.7971 44.2164
|
| 13 |
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S 44.2978 42.6844 44.3123
|
| 14 |
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S 44.2662 42.5471 44.3871
|
| 15 |
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S 44.3931 42.4579 44.4824
|
| 16 |
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S 44.5572 42.4515 44.6139
|
| 17 |
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S 44.7246 42.3677 44.7547
|
| 18 |
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S 44.8094 42.3847 44.9007
|
| 19 |
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S 44.8965 42.4467 44.9516
|
| 20 |
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S 44.9221 42.4077 44.9110
|
| 21 |
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S 44.9648 42.3676 44.7813
|
| 22 |
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S 44.9821 42.4389 44.6727
|
| 23 |
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S 44.9024 42.4221 44.5174
|
| 24 |
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S 44.8043 42.3875 44.4550
|
| 25 |
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S 44.7335 42.2792 44.3769
|
| 26 |
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S 44.7250 42.1733 44.2951
|
| 27 |
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S 44.7527 42.1212 44.2045
|
| 28 |
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S 44.6950 42.2244 44.2019
|
| 29 |
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S 44.6619 42.4101 44.2685
|
| 30 |
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S 44.6302 42.6204 44.3603
|
| 31 |
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S 44.5281 42.6526 44.3676
|
| 32 |
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S 44.4035 42.6843 44.3019
|
| 33 |
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S 44.3193 42.6280 44.3051
|
| 34 |
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S 44.3050 42.6451 44.3459
|
| 35 |
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S 44.2921 42.6592 44.4786
|
| 36 |
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S 44.3099 42.6677 44.6803
|
| 37 |
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S 44.3207 42.6756 44.8413
|
| 38 |
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S 44.3408 42.6281 44.8927
|
| 39 |
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S 44.3369 42.6089 44.9729
|
| 40 |
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S 44.3996 42.6290 44.9622
|
| 41 |
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S 44.5156 42.6172 44.9453
|
| 42 |
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S 44.5975 42.4868 44.9038
|
| 43 |
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S 44.6102 42.2981 44.8692
|
| 44 |
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S 44.6656 42.2194 44.7994
|
| 45 |
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S 44.7699 42.2520 44.6701
|
| 46 |
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S 44.9465 42.3231 44.4903
|
| 47 |
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S 45.0399 42.3702 44.2643
|
| 48 |
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S 45.2141 42.5469 44.1182
|
| 49 |
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S 45.7393 42.5837 44.0365
|
| 50 |
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S 46.3198 42.3078 44.0611
|
| 51 |
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S 46.7663 42.0730 44.1483
|
| 52 |
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S 47.0902 42.1652 44.0648
|
| 53 |
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S 47.1361 42.3248 44.0157
|
| 54 |
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S 46.8627 42.3535 43.9137
|
| 55 |
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S 46.6345 42.4321 43.6704
|
| 56 |
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S 46.5025 42.4519 43.3001
|
| 57 |
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S 46.4383 42.3705 43.0368
|
| 58 |
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S 46.4243 42.3573 42.9789
|
| 59 |
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S 46.3304 42.4450 42.8613
|
| 60 |
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S 46.1899 42.5021 42.7391
|
| 61 |
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S 46.1506 42.6464 42.5915
|
| 62 |
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S 46.1001 42.8135 42.4235
|
| 63 |
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S 46.0494 42.7746 42.1606
|
| 64 |
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S 45.9552 42.7425 41.9945
|
| 65 |
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S 45.8117 42.7052 41.9453
|
| 66 |
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S 45.7148 42.6506 41.9539
|
| 67 |
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S 45.5663 42.6379 41.9894
|
| 68 |
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S 45.3619 42.5836 41.9851
|
| 69 |
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S 45.2411 42.7400 42.0124
|
| 70 |
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S 45.2307 42.9889 41.8577
|
| 71 |
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S 45.2604 43.2509 41.7924
|
| 72 |
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S 45.3734 43.4728 41.8927
|
| 73 |
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S 45.4229 43.6662 41.9539
|
| 74 |
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S 45.3755 43.8613 41.9420
|
| 75 |
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S 45.1699 43.9405 41.8950
|
| 76 |
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S 45.0079 44.0092 41.8352
|
| 77 |
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S 44.9578 44.1010 41.7592
|
| 78 |
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S 44.9606 44.2126 41.6573
|
| 79 |
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S 44.9620 44.2319 41.5523
|
| 80 |
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S 44.9423 44.2862 41.4442
|
| 81 |
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S 44.8784 44.2394 41.3455
|
| 82 |
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S 44.6576 44.1553 41.3113
|
| 83 |
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S 44.4010 44.1392 41.3711
|
| 84 |
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S 44.2045 44.1397 41.4273
|
| 85 |
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S 44.1170 44.2361 41.4540
|
| 86 |
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S 43.9862 44.3924 41.6012
|
| 87 |
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S 43.7844 44.4691 41.8343
|
| 88 |
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S 43.5916 44.4659 42.0012
|
| 89 |
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S 43.5495 44.4498 42.0960
|
| 90 |
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S 43.5578 44.5696 42.2236
|
| 91 |
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S 43.5885 44.6566 42.3148
|
| 92 |
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S 43.4997 44.6665 42.4718
|
| 93 |
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S 43.4116 44.7878 42.5297
|
| 94 |
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S 43.2912 44.8283 42.6343
|
| 95 |
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S 43.0571 44.8454 42.7849
|
| 96 |
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S 42.6784 44.8795 42.9114
|
| 97 |
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S 42.1845 44.7526 42.9379
|
| 98 |
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S 41.6832 44.6124 42.9347
|
| 99 |
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S 41.2371 44.4609 42.8694
|
| 100 |
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S 40.8780 44.4508 42.7209
|
| 101 |
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S 40.7042 44.6573 42.5329
|
| 102 |
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S 40.5710 44.9246 42.4333
|
| 103 |
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S 40.4448 45.0342 42.2720
|
| 104 |
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S 40.4728 45.0499 42.0482
|
| 105 |
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S 40.5318 45.1393 41.8580
|
| 106 |
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S 40.6353 45.2669 41.7022
|
| 107 |
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S 40.7877 45.2548 41.5928
|
| 108 |
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S 40.8584 45.3299 41.5695
|
| 109 |
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S 40.9539 45.4447 41.5857
|
| 110 |
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S 40.9519 45.4373 41.5891
|
| 111 |
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S 40.9002 45.4456 41.6258
|
| 112 |
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S 40.8447 45.4995 41.6177
|
| 113 |
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S 40.8023 45.4643 41.6232
|
| 114 |
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S 40.8102 45.4807 41.5902
|
| 115 |
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S 40.8605 45.5211 41.4801
|
| 116 |
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S 40.9294 45.4657 41.3317
|
| 117 |
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S 40.9024 45.4499 41.2799
|
| 118 |
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S 40.7426 45.4798 41.3129
|
| 119 |
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S 40.5419 45.5005 41.3695
|
| 120 |
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S 40.4272 45.5049 41.3233
|
| 121 |
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S 40.3502 45.5285 41.3062
|
| 122 |
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S 40.2162 45.5230 41.2976
|
| 123 |
+
S 40.0621 45.6363 41.3331
|
4hu1_ligand_native_687/MCpath40.xyz
ADDED
|
@@ -0,0 +1,185 @@
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
| 1 |
+
183
|
| 2 |
+
183
|
| 3 |
+
S 44.0960 42.8818 44.5189
|
| 4 |
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S 44.1855 42.8585 44.5139
|
| 5 |
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S 44.2314 42.8311 44.5629
|
| 6 |
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S 44.3138 42.7322 44.5744
|
| 7 |
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S 44.4096 42.7012 44.5777
|
| 8 |
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S 44.4517 42.7447 44.5430
|
| 9 |
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S 44.4606 42.7333 44.4697
|
| 10 |
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S 44.4748 42.6266 44.3342
|
| 11 |
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S 44.5240 42.5176 44.2272
|
| 12 |
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S 44.5928 42.5420 44.0928
|
| 13 |
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S 44.6625 42.6773 44.0557
|
| 14 |
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S 44.7736 42.7419 44.0048
|
| 15 |
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S 44.8467 42.6867 43.9097
|
| 16 |
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|
| 17 |
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S 45.1194 42.5067 43.5348
|
| 18 |
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S 45.4590 42.5740 43.3547
|
| 19 |
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S 45.8759 42.6409 43.1604
|
| 20 |
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S 46.1809 42.5595 42.9544
|
| 21 |
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S 46.4160 42.3971 42.7544
|
| 22 |
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S 46.5800 42.3291 42.6409
|
| 23 |
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S 46.7056 42.3307 42.5955
|
| 24 |
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S 46.6928 42.3510 42.6292
|
| 25 |
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S 46.6537 42.4857 42.6521
|
| 26 |
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S 46.5948 42.5099 42.6351
|
| 27 |
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S 46.4855 42.5647 42.6095
|
| 28 |
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S 46.3057 42.5805 42.6444
|
| 29 |
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S 46.1652 42.6331 42.7309
|
| 30 |
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S 46.0309 42.7229 42.6837
|
| 31 |
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S 45.7305 42.7405 42.5651
|
| 32 |
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S 45.3872 42.7957 42.4949
|
| 33 |
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S 45.1022 42.7860 42.4360
|
| 34 |
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S 44.7958 42.8369 42.3369
|
| 35 |
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S 44.5244 42.7919 42.2241
|
| 36 |
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S 44.3742 42.6797 42.0930
|
| 37 |
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S 44.3366 42.6281 42.0640
|
| 38 |
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S 44.3060 42.5825 42.0832
|
| 39 |
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S 44.3083 42.6561 42.2487
|
| 40 |
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S 44.2712 42.7728 42.3721
|
| 41 |
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S 44.2622 42.8142 42.4137
|
| 42 |
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S 44.2293 42.8210 42.4287
|
| 43 |
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S 44.2025 42.7542 42.2699
|
| 44 |
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S 44.1803 42.7501 42.0455
|
| 45 |
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S 44.2214 42.8525 41.7740
|
| 46 |
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S 44.2481 42.7933 41.5729
|
| 47 |
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S 44.3298 42.7473 41.4115
|
| 48 |
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S 44.5234 42.7113 41.1718
|
| 49 |
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S 44.7419 42.7327 41.0298
|
| 50 |
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S 44.9827 42.7726 40.9038
|
| 51 |
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S 45.2748 42.8939 40.9775
|
| 52 |
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S 45.5106 42.9943 41.1042
|
| 53 |
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S 45.7484 43.1468 41.1994
|
| 54 |
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S 45.9206 43.3519 41.2533
|
| 55 |
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S 45.9263 43.4928 41.2156
|
| 56 |
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S 45.8303 43.5589 41.1978
|
| 57 |
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S 45.6599 43.6898 41.2243
|
| 58 |
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S 45.4613 43.9596 41.2366
|
| 59 |
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S 45.2569 44.2606 41.1730
|
| 60 |
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S 45.0879 44.5100 41.1635
|
| 61 |
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S 44.9084 44.7878 41.1632
|
| 62 |
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S 44.6652 45.0093 41.1300
|
| 63 |
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S 44.3259 45.0376 41.0620
|
| 64 |
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S 44.0681 45.0442 41.0160
|
| 65 |
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S 43.9573 45.1627 40.9686
|
| 66 |
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S 43.9229 45.2878 40.9223
|
| 67 |
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S 43.8391 45.1956 40.8148
|
| 68 |
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S 43.6576 45.0088 40.7198
|
| 69 |
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S 43.5221 44.8981 40.7067
|
| 70 |
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S 43.4490 44.7618 40.6721
|
| 71 |
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S 43.3310 44.6353 40.5811
|
| 72 |
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S 43.2021 44.4697 40.5144
|
| 73 |
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S 43.1062 44.3396 40.4854
|
| 74 |
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S 43.0352 44.2856 40.4745
|
| 75 |
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S 42.9827 44.2854 40.4905
|
| 76 |
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S 42.9368 44.3018 40.4794
|
| 77 |
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S 42.8336 44.3702 40.4447
|
| 78 |
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S 42.6512 44.5094 40.4302
|
| 79 |
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S 42.5107 44.7138 40.5262
|
| 80 |
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S 42.3275 44.8535 40.4451
|
| 81 |
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S 42.1563 44.9311 40.2496
|
| 82 |
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S 42.1619 44.8935 40.0038
|
| 83 |
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S 42.2859 44.8484 39.6880
|
| 84 |
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S 42.5181 44.7715 39.4176
|
| 85 |
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S 42.7041 44.6810 39.0844
|
| 86 |
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S 42.8106 44.7043 38.8113
|
| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 94 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 173 |
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| 180 |
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| 185 |
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|
4hu1_ligand_native_687/MCpath41.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
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61
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61
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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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| 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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| 48 |
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| 49 |
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| 55 |
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| 56 |
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| 57 |
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| 59 |
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|
| 62 |
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|
| 63 |
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|
4hu1_ligand_native_687/MCpath42.xyz
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
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109
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| 2 |
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109
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| 28 |
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| 29 |
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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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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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| 90 |
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| 91 |
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| 111 |
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4hu1_ligand_native_687/MCpath43.xyz
ADDED
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@@ -0,0 +1,201 @@
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4hu1_ligand_native_687/MCpath44.xyz
ADDED
|
@@ -0,0 +1,106 @@
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| 1 |
+
104
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| 2 |
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104
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| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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S 43.1395 43.0159 45.1180
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| 65 |
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| 66 |
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S 43.3148 43.4249 45.3993
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| 67 |
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S 43.3531 43.7068 45.4903
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| 68 |
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| 69 |
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S 43.3849 43.8926 45.5564
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| 70 |
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| 71 |
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| 72 |
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S 43.4057 43.7833 45.4776
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| 73 |
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S 43.3041 43.7368 45.4421
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| 74 |
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S 43.2455 43.6048 45.4914
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| 75 |
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S 43.2271 43.5210 45.5534
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| 76 |
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| 77 |
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S 43.4250 43.7948 45.3175
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| 78 |
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S 43.4120 43.9356 45.1320
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| 79 |
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| 80 |
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| 82 |
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| 83 |
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S 42.2858 43.7488 43.0331
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| 84 |
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| 85 |
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| 86 |
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S 41.8814 43.7301 41.6470
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| 87 |
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| 88 |
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| 91 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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4hu1_ligand_native_687/MCpath45.xyz
ADDED
|
@@ -0,0 +1,226 @@
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| 1 |
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224
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| 2 |
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224
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| 3 |
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| 4 |
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| 28 |
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| 32 |
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| 33 |
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| 64 |
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| 65 |
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4hu1_ligand_native_687/MCpath46.xyz
ADDED
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ADDED
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4hu1_ligand_native_687/MCpath48.xyz
ADDED
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195
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ADDED
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| 202 |
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| 203 |
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4hu1_ligand_native_687/MCpath5.xyz
ADDED
|
@@ -0,0 +1,155 @@
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| 1 |
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153
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153
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4hu1_ligand_native_687/MCpath50.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
+
115
|
| 2 |
+
115
|
| 3 |
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| 4 |
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| 10 |
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| 12 |
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| 13 |
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| 14 |
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| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 50 |
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| 54 |
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| 55 |
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| 56 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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S 41.8666 44.0604 39.4865
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| 88 |
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S 41.7818 44.0393 39.4109
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| 89 |
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S 41.7573 44.0304 39.3623
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| 90 |
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S 41.7682 44.0761 39.3527
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| 91 |
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S 41.7185 44.1449 39.3936
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| 92 |
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S 41.7365 44.1406 39.3761
|
| 93 |
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S 41.7891 44.1596 39.2953
|
| 94 |
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S 41.7705 44.1153 39.2930
|
| 95 |
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S 41.7851 44.0984 39.3765
|
| 96 |
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S 41.7702 44.2850 39.4242
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| 97 |
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S 41.6963 44.4848 39.3782
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| 98 |
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| 99 |
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S 41.5702 44.5445 39.0954
|
| 100 |
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S 41.3681 44.6229 38.8930
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| 101 |
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S 41.1889 44.5599 38.5498
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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4hu1_ligand_native_687/MCpath6.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
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50
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50
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| 19 |
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| 20 |
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| 23 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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| 36 |
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| 37 |
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|
| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 50 |
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| 52 |
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4hu1_ligand_native_687/MCpath7.xyz
ADDED
|
@@ -0,0 +1,204 @@
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| 1 |
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202
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202
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| 32 |
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| 33 |
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| 35 |
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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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S 43.6485 43.6100 44.5182
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S 41.1663 44.0873 43.4130
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| 70 |
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| 73 |
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S 40.6581 45.1762 43.2186
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| 74 |
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S 40.6528 45.2576 43.2736
|
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4hu1_ligand_native_687/MCpath8.xyz
ADDED
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| 1 |
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228
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