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- .gitattributes +50 -0
- 1q84_ligand_native_291/MCpath1.xyz +241 -0
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- 1q84_ligand_native_291/MCpath7.xyz +248 -0
- 1q84_ligand_native_291/MCpath8.xyz +395 -0
.gitattributes
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1q84_ligand_native_291/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1q84_ligand_native_291/MCpath1.xyz
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|
| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 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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| 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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| 106 |
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| 150 |
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| 163 |
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| 222 |
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| 223 |
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| 224 |
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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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| 241 |
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|
1q84_ligand_native_291/MCpath10.xyz
ADDED
|
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|
| 1 |
+
178
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| 2 |
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178
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| 3 |
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| 4 |
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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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S 55.5925 34.6727 61.5993
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 55.5093 34.1323 61.2782
|
| 40 |
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|
| 41 |
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S 55.6654 33.7563 61.2335
|
| 42 |
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S 55.7281 33.6394 61.1422
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| 43 |
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|
| 44 |
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|
| 45 |
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S 55.8746 33.2577 61.0015
|
| 46 |
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|
| 47 |
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|
| 48 |
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S 55.8488 33.4695 60.7724
|
| 49 |
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S 55.8612 33.4836 60.6972
|
| 50 |
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S 55.7754 33.3842 60.6461
|
| 51 |
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S 55.6582 33.3785 60.5769
|
| 52 |
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S 55.6093 33.3541 60.5737
|
| 53 |
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S 55.6121 33.2796 60.5881
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| 54 |
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S 55.6999 33.1785 60.6043
|
| 55 |
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| 56 |
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| 57 |
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S 55.8234 33.0694 60.8569
|
| 58 |
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S 55.8771 33.0118 60.8647
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| 59 |
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S 55.8438 32.9667 60.8356
|
| 60 |
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S 55.8234 32.9330 60.7914
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| 61 |
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S 55.8175 32.8915 60.7584
|
| 62 |
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S 55.7724 32.8337 60.6907
|
| 63 |
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S 55.7615 32.8266 60.6967
|
| 64 |
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S 55.7596 32.7781 60.7314
|
| 65 |
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S 55.7868 32.7311 60.7460
|
| 66 |
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S 55.8699 32.7240 60.8142
|
| 67 |
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S 55.8879 32.7535 60.8485
|
| 68 |
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S 55.8697 32.7615 60.8835
|
| 69 |
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S 55.8020 32.7102 60.9573
|
| 70 |
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S 55.8478 32.6931 60.9696
|
| 71 |
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S 55.8934 32.6816 60.9208
|
| 72 |
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S 55.9149 32.6295 60.8152
|
| 73 |
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S 55.9118 32.5993 60.7372
|
| 74 |
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S 55.8335 32.5530 60.7314
|
| 75 |
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S 55.7694 32.4665 60.6973
|
| 76 |
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S 55.6606 32.3887 60.6470
|
| 77 |
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1q84_ligand_native_291/MCpath11.xyz
ADDED
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| 1 |
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248
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| 2 |
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| 28 |
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| 33 |
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| 37 |
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| 39 |
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| 242 |
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| 243 |
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| 244 |
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1q84_ligand_native_291/MCpath12.xyz
ADDED
|
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| 1 |
+
303
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| 2 |
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303
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| 3 |
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| 4 |
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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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S 56.3527 34.2412 61.7492
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| 25 |
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|
| 26 |
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S 56.3541 34.1562 61.7766
|
| 27 |
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S 56.3712 34.0899 61.8379
|
| 28 |
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S 56.4658 33.9546 61.8901
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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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| 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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| 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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S 56.3655 31.6792 61.4631
|
| 65 |
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S 56.4305 31.5818 61.6069
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| 66 |
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S 56.4649 31.5382 61.5774
|
| 67 |
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S 56.4360 31.5353 61.4799
|
| 68 |
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S 56.3711 31.5160 61.3744
|
| 69 |
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S 56.3649 31.4511 61.3445
|
| 70 |
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S 56.4234 31.3495 61.3341
|
| 71 |
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S 56.4869 31.2700 61.3350
|
| 72 |
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S 56.4532 31.2804 61.3156
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| 73 |
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S 56.4947 31.3673 61.2679
|
| 74 |
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S 56.4819 31.3808 61.2744
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| 75 |
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S 56.4514 31.3400 61.2647
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| 76 |
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S 56.4909 31.2930 61.2168
|
| 77 |
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S 56.5692 31.2412 61.1692
|
| 78 |
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S 56.6087 31.2814 61.1721
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| 79 |
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S 56.6187 31.2668 61.1898
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| 80 |
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S 56.6682 31.2161 61.1744
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| 81 |
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S 56.7326 31.1626 61.1549
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| 82 |
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| 286 |
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| 291 |
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| 292 |
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| 293 |
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| 299 |
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| 304 |
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| 305 |
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|
1q84_ligand_native_291/MCpath13.xyz
ADDED
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| 1 |
+
100
|
| 2 |
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100
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 8 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 55.7353 34.5783 62.5234
|
| 29 |
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S 55.6381 34.5409 62.6034
|
| 30 |
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S 55.5356 34.5438 62.6768
|
| 31 |
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S 55.5633 34.5617 62.6996
|
| 32 |
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S 55.6220 34.5416 62.8221
|
| 33 |
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S 55.6705 34.5874 62.9389
|
| 34 |
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|
| 35 |
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S 55.6664 34.5494 62.9230
|
| 36 |
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S 55.6256 34.5425 62.9238
|
| 37 |
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S 55.5072 34.5747 62.8991
|
| 38 |
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S 55.4632 34.6937 62.8647
|
| 39 |
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S 55.4590 34.7526 62.7789
|
| 40 |
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S 55.4218 34.7042 62.7579
|
| 41 |
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S 55.4072 34.7001 62.7915
|
| 42 |
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S 55.4485 34.6939 62.8374
|
| 43 |
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S 55.5753 34.6377 62.7866
|
| 44 |
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S 55.6545 34.5560 62.6745
|
| 45 |
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|
| 46 |
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S 55.6555 34.3361 62.6983
|
| 47 |
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S 55.6577 34.3056 62.7772
|
| 48 |
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S 55.5873 34.3109 62.7897
|
| 49 |
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S 55.5017 34.3395 62.7901
|
| 50 |
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S 55.5434 34.3581 62.7886
|
| 51 |
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S 55.6270 34.3827 62.8093
|
| 52 |
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S 55.6777 34.3466 62.8117
|
| 53 |
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S 55.6614 34.3127 62.7644
|
| 54 |
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S 55.5970 34.2939 62.6825
|
| 55 |
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S 55.6194 34.3068 62.6692
|
| 56 |
+
S 55.5668 34.2919 62.6503
|
| 57 |
+
S 55.5386 34.2404 62.6592
|
| 58 |
+
S 55.5762 34.1657 62.5903
|
| 59 |
+
S 55.6530 33.8979 62.5758
|
| 60 |
+
S 55.6929 33.5790 62.6024
|
| 61 |
+
S 55.7092 33.1948 62.6193
|
| 62 |
+
S 55.8140 32.9132 62.6087
|
| 63 |
+
S 55.8540 32.7028 62.6094
|
| 64 |
+
S 55.8010 32.5412 62.6518
|
| 65 |
+
S 55.8384 32.4310 62.6110
|
| 66 |
+
S 55.9186 32.3437 62.5205
|
| 67 |
+
S 55.9662 32.1917 62.4408
|
| 68 |
+
S 56.0802 32.1022 62.3748
|
| 69 |
+
S 56.2225 32.1141 62.3886
|
| 70 |
+
S 56.2946 32.1900 62.3082
|
| 71 |
+
S 56.2950 32.3061 62.3224
|
| 72 |
+
S 56.2950 32.3792 62.3432
|
| 73 |
+
S 56.3269 32.4090 62.3457
|
| 74 |
+
S 56.4444 32.3813 62.3265
|
| 75 |
+
S 56.5752 32.3151 62.2883
|
| 76 |
+
S 56.7353 32.2534 62.3411
|
| 77 |
+
S 56.8189 32.2351 62.4155
|
| 78 |
+
S 56.8686 32.2303 62.4160
|
| 79 |
+
S 56.8673 32.1953 62.4422
|
| 80 |
+
S 56.8675 32.1772 62.4754
|
| 81 |
+
S 56.8009 32.1665 62.5139
|
| 82 |
+
S 56.7749 32.1175 62.4952
|
| 83 |
+
S 56.7416 32.1266 62.4515
|
| 84 |
+
S 56.7201 32.0378 62.4371
|
| 85 |
+
S 56.7846 31.8972 62.4657
|
| 86 |
+
S 56.7993 31.7745 62.5343
|
| 87 |
+
S 56.7811 31.6792 62.6011
|
| 88 |
+
S 56.7894 31.6182 62.6029
|
| 89 |
+
S 56.7404 31.5745 62.6009
|
| 90 |
+
S 56.7168 31.5104 62.5993
|
| 91 |
+
S 56.7289 31.4720 62.5936
|
| 92 |
+
S 56.7487 31.3684 62.5420
|
| 93 |
+
S 56.8243 31.2597 62.5090
|
| 94 |
+
S 56.9027 31.1885 62.4807
|
| 95 |
+
S 56.8747 31.1132 62.4504
|
| 96 |
+
S 56.8335 30.9952 62.4886
|
| 97 |
+
S 56.7296 30.9056 62.5341
|
| 98 |
+
S 56.6879 30.9024 62.5406
|
| 99 |
+
S 56.7328 30.9450 62.5613
|
| 100 |
+
S 56.8229 30.9584 62.6112
|
| 101 |
+
S 56.8879 30.9353 62.6506
|
| 102 |
+
S 56.9604 30.8595 62.6687
|
1q84_ligand_native_291/MCpath14.xyz
ADDED
|
@@ -0,0 +1,138 @@
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| 1 |
+
136
|
| 2 |
+
136
|
| 3 |
+
S 55.7767 34.7617 61.7313
|
| 4 |
+
S 55.7636 34.7036 61.7333
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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S 55.6212 34.6995 61.7464
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 55.8567 34.7253 61.7784
|
| 15 |
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S 55.8174 34.7578 61.7868
|
| 16 |
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|
| 17 |
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|
| 18 |
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S 55.6206 34.7711 61.7508
|
| 19 |
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S 55.5533 34.7135 61.7064
|
| 20 |
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S 55.5294 34.6137 61.7089
|
| 21 |
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S 55.6101 34.5284 61.6976
|
| 22 |
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S 55.6670 34.5183 61.6287
|
| 23 |
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S 55.7153 34.5130 61.5935
|
| 24 |
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S 55.6811 34.4656 61.5557
|
| 25 |
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|
| 26 |
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S 55.6859 34.2980 61.5401
|
| 27 |
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S 55.7288 34.2082 61.5446
|
| 28 |
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S 55.7442 34.1477 61.5692
|
| 29 |
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S 55.7133 34.0260 61.6196
|
| 30 |
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S 55.6307 33.9223 61.6453
|
| 31 |
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S 55.5828 33.8500 61.6211
|
| 32 |
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S 55.5200 33.7401 61.5448
|
| 33 |
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S 55.5014 33.5849 61.5394
|
| 34 |
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S 55.5139 33.4597 61.5723
|
| 35 |
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S 55.6360 33.3844 61.6109
|
| 36 |
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S 55.7263 33.2855 61.7076
|
| 37 |
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S 55.7957 33.1861 61.7155
|
| 38 |
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S 55.8546 33.1545 61.7131
|
| 39 |
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S 55.8352 33.1292 61.6669
|
| 40 |
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S 55.8112 33.0749 61.6130
|
| 41 |
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S 55.7718 33.0371 61.6258
|
| 42 |
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S 55.7931 33.0964 61.6019
|
| 43 |
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S 55.8527 33.1817 61.5654
|
| 44 |
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S 55.9031 33.2781 61.6264
|
| 45 |
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S 55.8907 33.3428 61.6263
|
| 46 |
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S 55.8462 33.3491 61.5524
|
| 47 |
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S 55.8286 33.3532 61.4627
|
| 48 |
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S 55.7570 33.3280 61.3476
|
| 49 |
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S 55.6427 33.2681 61.3216
|
| 50 |
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S 55.5718 33.2645 61.2881
|
| 51 |
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S 55.5487 33.3406 61.2076
|
| 52 |
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S 55.5422 33.4376 61.1773
|
| 53 |
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S 55.5437 33.4999 61.1335
|
| 54 |
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S 55.5240 33.4959 61.1468
|
| 55 |
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S 55.5913 33.5326 61.1478
|
| 56 |
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S 55.6553 33.6002 61.2033
|
| 57 |
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S 55.6597 33.5680 61.2410
|
| 58 |
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S 55.6959 33.4996 61.3346
|
| 59 |
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S 55.7336 33.3844 61.3960
|
| 60 |
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S 55.7355 33.2846 61.4217
|
| 61 |
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S 55.7812 33.2056 61.4478
|
| 62 |
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S 55.8269 33.0353 61.4754
|
| 63 |
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S 55.8793 32.7867 61.4763
|
| 64 |
+
S 55.8999 32.4801 61.5364
|
| 65 |
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S 55.9253 32.1766 61.6004
|
| 66 |
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S 56.0766 32.0705 61.6259
|
| 67 |
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S 56.1927 32.1035 61.6847
|
| 68 |
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S 56.2288 32.2352 61.7971
|
| 69 |
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S 56.3222 32.3369 61.9159
|
| 70 |
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S 56.4516 32.4619 61.9787
|
| 71 |
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S 56.5498 32.5743 62.0714
|
| 72 |
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S 56.6290 32.5860 62.2234
|
| 73 |
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S 56.6742 32.5992 62.3755
|
| 74 |
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S 56.7736 32.6028 62.4581
|
| 75 |
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S 56.8918 32.5766 62.6063
|
| 76 |
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S 57.0331 32.5531 62.7813
|
| 77 |
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S 57.2144 32.5320 62.9034
|
| 78 |
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S 57.3533 32.5521 63.0290
|
| 79 |
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S 57.4019 32.6871 63.0638
|
| 80 |
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S 57.4430 32.8509 63.0296
|
| 81 |
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S 57.4813 32.9044 63.0257
|
| 82 |
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S 57.4305 32.9806 63.0971
|
| 83 |
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S 57.3875 33.0250 63.2343
|
| 84 |
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S 57.3042 33.0689 63.2777
|
| 85 |
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S 57.2933 33.1538 63.2497
|
| 86 |
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S 57.3202 33.2324 63.1763
|
| 87 |
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S 57.3809 33.2659 63.0727
|
| 88 |
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S 57.3652 33.3036 62.9880
|
| 89 |
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S 57.3020 33.4134 62.9682
|
| 90 |
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S 57.2747 33.5407 62.8769
|
| 91 |
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S 57.4154 33.6260 62.7644
|
| 92 |
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S 57.6040 33.6569 62.6949
|
| 93 |
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S 57.8069 33.7648 62.5830
|
| 94 |
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S 57.9564 33.8616 62.5069
|
| 95 |
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S 58.1100 33.8775 62.4406
|
| 96 |
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S 58.3088 33.8793 62.2953
|
| 97 |
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S 58.4755 33.9377 62.2158
|
| 98 |
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S 58.6740 34.0523 62.2501
|
| 99 |
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S 58.8773 34.0947 62.2336
|
| 100 |
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S 58.9617 34.1210 62.1297
|
| 101 |
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S 59.0260 34.1038 62.0952
|
| 102 |
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S 59.0601 34.0569 62.1551
|
| 103 |
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S 59.0238 34.0003 62.2631
|
| 104 |
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S 59.0638 33.9787 62.3540
|
| 105 |
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S 59.1024 33.9721 62.4097
|
| 106 |
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S 59.1105 33.9865 62.4812
|
| 107 |
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S 59.1139 33.9056 62.5479
|
| 108 |
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S 59.0597 33.7926 62.5933
|
| 109 |
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S 59.0648 33.6838 62.5016
|
| 110 |
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S 59.1139 33.6028 62.3680
|
| 111 |
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S 59.2443 33.5213 62.3114
|
| 112 |
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S 59.3195 33.5361 62.2285
|
| 113 |
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S 59.3783 33.4483 62.2300
|
| 114 |
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S 59.4369 33.3434 62.1738
|
| 115 |
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S 59.4982 33.2689 62.1525
|
| 116 |
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S 59.5849 33.2646 62.2519
|
| 117 |
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S 59.6194 33.2611 62.3542
|
| 118 |
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S 59.6293 33.1537 62.4129
|
| 119 |
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S 59.6518 33.0288 62.3569
|
| 120 |
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S 59.6323 32.9482 62.3230
|
| 121 |
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S 59.6424 32.8623 62.4091
|
| 122 |
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S 59.6568 32.7425 62.4281
|
| 123 |
+
S 59.6409 32.6596 62.4433
|
| 124 |
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S 59.6489 32.6330 62.4564
|
| 125 |
+
S 59.7366 32.5574 62.5778
|
| 126 |
+
S 59.8334 32.4240 62.6327
|
| 127 |
+
S 59.9075 32.2196 62.6404
|
| 128 |
+
S 59.9079 32.0408 62.5898
|
| 129 |
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S 59.8168 31.9043 62.5263
|
| 130 |
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S 59.6012 31.7978 62.4314
|
| 131 |
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S 59.3947 31.6183 62.3112
|
| 132 |
+
S 59.2341 31.5074 62.2984
|
| 133 |
+
S 59.0374 31.4742 62.3857
|
| 134 |
+
S 58.8757 31.4715 62.4194
|
| 135 |
+
S 58.7749 31.4310 62.3688
|
| 136 |
+
S 58.7627 31.3905 62.3822
|
| 137 |
+
S 58.7855 31.2898 62.4336
|
| 138 |
+
S 58.7612 31.2349 62.4688
|
1q84_ligand_native_291/MCpath15.xyz
ADDED
|
@@ -0,0 +1,262 @@
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| 1 |
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260
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| 2 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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| 214 |
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| 215 |
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| 216 |
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| 217 |
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| 218 |
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| 219 |
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| 220 |
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| 221 |
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| 222 |
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|
| 223 |
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| 224 |
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| 225 |
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 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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| 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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| 259 |
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|
| 260 |
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| 261 |
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| 262 |
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|
1q84_ligand_native_291/MCpath16.xyz
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| 1 |
+
246
|
| 2 |
+
246
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 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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S 56.3329 33.0296 62.2314
|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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|
| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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| 74 |
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|
| 75 |
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|
| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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S 56.4746 32.6935 60.5911
|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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S 56.5693 32.3360 60.6523
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| 106 |
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S 56.5397 32.2934 60.6259
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| 107 |
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S 56.5938 32.3081 60.6023
|
| 108 |
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|
| 109 |
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S 56.5870 32.4262 60.3694
|
| 110 |
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S 56.5639 32.4483 60.2680
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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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| 118 |
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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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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 137 |
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|
| 139 |
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|
| 140 |
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| 141 |
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| 142 |
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| 143 |
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|
| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 155 |
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| 156 |
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| 157 |
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| 160 |
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| 162 |
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| 163 |
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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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|
| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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|
| 183 |
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|
| 184 |
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| 185 |
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| 186 |
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|
| 187 |
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| 188 |
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| 189 |
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|
| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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|
| 194 |
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| 195 |
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|
| 196 |
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| 197 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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|
| 201 |
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|
| 202 |
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S 54.4472 29.1557 60.4461
|
| 203 |
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|
| 204 |
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S 54.6043 29.0339 60.5196
|
| 205 |
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S 54.6665 28.9492 60.5431
|
| 206 |
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S 54.6834 28.8677 60.4947
|
| 207 |
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S 54.6925 28.7123 60.4170
|
| 208 |
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S 54.6745 28.5998 60.4194
|
| 209 |
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S 54.5917 28.5567 60.5203
|
| 210 |
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S 54.5994 28.5022 60.6353
|
| 211 |
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S 54.7143 28.4531 60.6939
|
| 212 |
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S 54.8497 28.3839 60.6822
|
| 213 |
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S 54.8821 28.2854 60.5948
|
| 214 |
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S 54.8049 28.1514 60.4935
|
| 215 |
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S 54.7982 27.9959 60.3902
|
| 216 |
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S 54.7829 27.9030 60.2967
|
| 217 |
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S 54.8100 27.7993 60.1939
|
| 218 |
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S 54.8298 27.6997 60.1876
|
| 219 |
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S 54.8531 27.5668 60.2409
|
| 220 |
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S 54.9080 27.4226 60.2969
|
| 221 |
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S 54.8520 27.3228 60.3654
|
| 222 |
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S 54.8056 27.2367 60.3976
|
| 223 |
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S 54.7929 27.2191 60.3761
|
| 224 |
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S 54.7076 27.2232 60.3736
|
| 225 |
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S 54.6649 27.2069 60.3764
|
| 226 |
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S 54.5910 27.1716 60.3422
|
| 227 |
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S 54.5082 27.0717 60.2502
|
| 228 |
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S 54.4826 27.0189 60.2224
|
| 229 |
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S 54.4308 26.9005 60.2808
|
| 230 |
+
S 54.4310 26.7417 60.3282
|
| 231 |
+
S 54.4309 26.5859 60.3711
|
| 232 |
+
S 54.3553 26.5068 60.3746
|
| 233 |
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S 54.2338 26.4494 60.3722
|
| 234 |
+
S 54.1424 26.3772 60.4580
|
| 235 |
+
S 54.1142 26.2582 60.5416
|
| 236 |
+
S 54.1510 26.2342 60.6082
|
| 237 |
+
S 54.2658 26.3357 60.5638
|
| 238 |
+
S 54.3536 26.3318 60.5148
|
| 239 |
+
S 54.3686 26.3178 60.4921
|
| 240 |
+
S 54.3379 26.3423 60.5420
|
| 241 |
+
S 54.3714 26.3185 60.5682
|
| 242 |
+
S 54.4803 26.2518 60.6737
|
| 243 |
+
S 54.6267 26.1489 60.7926
|
| 244 |
+
S 54.6723 25.9585 60.8554
|
| 245 |
+
S 54.7103 25.7895 60.9200
|
| 246 |
+
S 54.8234 25.6507 60.9367
|
| 247 |
+
S 54.9339 25.5309 60.8875
|
| 248 |
+
S 55.0060 25.4261 60.8739
|
1q84_ligand_native_291/MCpath17.xyz
ADDED
|
@@ -0,0 +1,124 @@
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|
| 1 |
+
122
|
| 2 |
+
122
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| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 12 |
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| 13 |
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| 14 |
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S 55.6256 34.6599 62.3412
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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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S 55.6181 34.9623 62.4038
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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S 55.6253 34.5410 62.4030
|
| 29 |
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S 55.6353 34.5405 62.4002
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| 30 |
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S 55.6150 34.5712 62.3569
|
| 31 |
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S 55.6766 34.5922 62.3888
|
| 32 |
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S 55.6932 34.6429 62.4450
|
| 33 |
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S 55.6016 34.6572 62.4718
|
| 34 |
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S 55.5941 34.6833 62.5180
|
| 35 |
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S 55.5733 34.7077 62.4998
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| 36 |
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S 55.5650 34.7100 62.4999
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| 37 |
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S 55.5584 34.7309 62.5334
|
| 38 |
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S 55.5279 34.8007 62.5006
|
| 39 |
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S 55.5619 34.8850 62.4813
|
| 40 |
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S 55.5575 34.9007 62.4401
|
| 41 |
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S 55.5137 34.8111 62.4300
|
| 42 |
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S 55.5394 34.7339 62.4242
|
| 43 |
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S 55.5966 34.5733 62.4189
|
| 44 |
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S 55.6539 34.3075 62.4168
|
| 45 |
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S 55.7217 34.0441 62.4174
|
| 46 |
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S 55.7894 33.7355 62.4260
|
| 47 |
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S 55.9079 33.4251 62.4074
|
| 48 |
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S 55.9378 33.1118 62.3216
|
| 49 |
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S 55.9940 32.9773 62.2726
|
| 50 |
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S 56.0493 32.9423 62.2678
|
| 51 |
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S 56.1519 33.0360 62.2135
|
| 52 |
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S 56.2457 33.1767 62.2497
|
| 53 |
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S 56.3303 33.2146 62.2166
|
| 54 |
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S 56.4283 33.2222 62.1452
|
| 55 |
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S 56.4739 33.2128 62.1525
|
| 56 |
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S 56.5483 33.2491 62.0720
|
| 57 |
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S 56.6858 33.1739 62.0216
|
| 58 |
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S 56.7427 32.9920 61.9867
|
| 59 |
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S 56.7082 32.8204 61.9426
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| 60 |
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S 56.6730 32.6915 61.9432
|
| 61 |
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S 56.7048 32.6478 61.8709
|
| 62 |
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S 56.6445 32.6738 61.7801
|
| 63 |
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S 56.5011 32.6996 61.7775
|
| 64 |
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S 56.3535 32.7799 61.7681
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| 65 |
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S 56.2304 32.8128 61.7237
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| 66 |
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S 56.1185 32.7525 61.6603
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| 67 |
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S 56.1626 32.7154 61.5837
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| 68 |
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S 56.2234 32.7062 61.5213
|
| 69 |
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S 56.2723 32.5828 61.3943
|
| 70 |
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S 56.2796 32.3941 61.2709
|
| 71 |
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S 56.2759 32.3212 61.0956
|
| 72 |
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S 56.3534 32.2428 61.0080
|
| 73 |
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S 56.4428 32.2083 61.0100
|
| 74 |
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S 56.5147 32.1986 61.0471
|
| 75 |
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S 56.5482 32.1793 61.0951
|
| 76 |
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S 56.4736 32.1127 61.1838
|
| 77 |
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S 56.5098 32.1681 61.2990
|
| 78 |
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S 56.6016 32.2213 61.3680
|
| 79 |
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S 56.6625 32.2722 61.4541
|
| 80 |
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S 56.6642 32.2743 61.5338
|
| 81 |
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S 56.5522 32.2487 61.5734
|
| 82 |
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S 56.4599 32.1647 61.5993
|
| 83 |
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S 56.4197 31.9373 61.6015
|
| 84 |
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S 56.4244 31.6746 61.6381
|
| 85 |
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S 56.4219 31.5184 61.6782
|
| 86 |
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S 56.4418 31.4776 61.6808
|
| 87 |
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S 56.4122 31.4300 61.5975
|
| 88 |
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S 56.3875 31.4009 61.4827
|
| 89 |
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S 56.4254 31.3816 61.4452
|
| 90 |
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S 56.4907 31.3610 61.4723
|
| 91 |
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S 56.5206 31.3354 61.4844
|
| 92 |
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S 56.4946 31.2770 61.4647
|
| 93 |
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S 56.3853 31.1750 61.4537
|
| 94 |
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S 56.3581 31.0492 61.4378
|
| 95 |
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S 56.3333 30.9595 61.4635
|
| 96 |
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S 56.3605 30.9865 61.5173
|
| 97 |
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S 56.4014 31.0603 61.5471
|
| 98 |
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S 56.4585 31.0442 61.6362
|
| 99 |
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S 56.4706 30.9972 61.6358
|
| 100 |
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S 56.4520 30.8865 61.6041
|
| 101 |
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S 56.4890 30.8017 61.5741
|
| 102 |
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S 56.5923 30.7917 61.5579
|
| 103 |
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S 56.6491 30.7890 61.5764
|
| 104 |
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S 56.6928 30.7550 61.6106
|
| 105 |
+
S 56.6725 30.6616 61.6394
|
| 106 |
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S 56.6762 30.5315 61.6914
|
| 107 |
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S 56.6452 30.3534 61.6996
|
| 108 |
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S 56.5694 30.1839 61.6534
|
| 109 |
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S 56.4463 30.0481 61.5642
|
| 110 |
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S 56.3838 29.9855 61.4571
|
| 111 |
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S 56.3294 29.9031 61.4222
|
| 112 |
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S 56.2273 29.8337 61.4712
|
| 113 |
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S 56.1688 29.7945 61.5098
|
| 114 |
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S 56.1295 29.7490 61.5308
|
| 115 |
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S 56.1466 29.7341 61.4671
|
| 116 |
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S 56.2023 29.6591 61.3777
|
| 117 |
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S 56.2920 29.5809 61.3216
|
| 118 |
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S 56.3053 29.5230 61.2899
|
| 119 |
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S 56.2713 29.4885 61.2759
|
| 120 |
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S 56.2363 29.4415 61.2999
|
| 121 |
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S 56.2770 29.4411 61.3523
|
| 122 |
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S 56.2778 29.4531 61.3929
|
| 123 |
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S 56.2630 29.3987 61.3673
|
| 124 |
+
S 56.2936 29.2956 61.4071
|
1q84_ligand_native_291/MCpath18.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
+
100
|
| 2 |
+
100
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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S 55.6972 34.8073 61.5410
|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 55.6377 34.3915 61.8383
|
| 18 |
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S 55.6259 34.3802 61.8634
|
| 19 |
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S 55.6211 34.3561 61.9015
|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 55.5848 34.5731 61.8312
|
| 27 |
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S 55.5895 34.6852 61.8287
|
| 28 |
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S 55.5481 34.7360 61.7340
|
| 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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S 55.6529 34.2780 61.3421
|
| 38 |
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S 55.6123 34.1881 61.2971
|
| 39 |
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S 55.6021 33.9759 61.2617
|
| 40 |
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S 55.6541 33.6918 61.2556
|
| 41 |
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S 55.7205 33.3866 61.2099
|
| 42 |
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S 55.8428 33.1171 61.1530
|
| 43 |
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S 55.9460 33.0394 61.1496
|
| 44 |
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S 56.0263 33.0453 61.1528
|
| 45 |
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S 56.1089 33.0119 61.1518
|
| 46 |
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S 56.1765 32.9511 61.1556
|
| 47 |
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S 56.2940 32.8424 61.1209
|
| 48 |
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S 56.3280 32.7362 61.1992
|
| 49 |
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S 56.3311 32.7005 61.2468
|
| 50 |
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S 56.3689 32.7608 61.2363
|
| 51 |
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S 56.3934 32.8825 61.2163
|
| 52 |
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S 56.4696 32.9465 61.2535
|
| 53 |
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S 56.5369 32.9683 61.2529
|
| 54 |
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S 56.4807 32.9174 61.2961
|
| 55 |
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S 56.4636 32.8005 61.3400
|
| 56 |
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S 56.4771 32.7430 61.3202
|
| 57 |
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S 56.4770 32.7855 61.3497
|
| 58 |
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S 56.4545 32.8203 61.4102
|
| 59 |
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S 56.4202 32.8873 61.4109
|
| 60 |
+
S 56.3781 32.9795 61.4276
|
| 61 |
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S 56.3189 33.0089 61.4833
|
| 62 |
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S 56.3080 33.0074 61.5006
|
| 63 |
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S 56.3350 32.9769 61.5219
|
| 64 |
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S 56.4819 32.8870 61.5867
|
| 65 |
+
S 56.5813 32.7115 61.7219
|
| 66 |
+
S 56.6418 32.6351 61.7431
|
| 67 |
+
S 56.7141 32.5275 61.7411
|
| 68 |
+
S 56.7998 32.3932 61.7155
|
| 69 |
+
S 56.8337 32.2324 61.7267
|
| 70 |
+
S 56.8432 32.1348 61.7201
|
| 71 |
+
S 56.8189 31.9782 61.6241
|
| 72 |
+
S 56.8024 31.8850 61.4576
|
| 73 |
+
S 56.7571 31.8372 61.3223
|
| 74 |
+
S 56.7004 31.8192 61.2489
|
| 75 |
+
S 56.6064 31.8106 61.2705
|
| 76 |
+
S 56.4699 31.8045 61.2882
|
| 77 |
+
S 56.3695 31.7323 61.2495
|
| 78 |
+
S 56.3260 31.6615 61.2289
|
| 79 |
+
S 56.2887 31.6194 61.2227
|
| 80 |
+
S 56.2679 31.6501 61.1867
|
| 81 |
+
S 56.3226 31.6402 61.1587
|
| 82 |
+
S 56.3834 31.5771 61.1841
|
| 83 |
+
S 56.4516 31.4821 61.2356
|
| 84 |
+
S 56.4675 31.3940 61.2992
|
| 85 |
+
S 56.5299 31.3282 61.3607
|
| 86 |
+
S 56.5762 31.3029 61.4044
|
| 87 |
+
S 56.6243 31.2442 61.5241
|
| 88 |
+
S 56.6825 31.2299 61.6915
|
| 89 |
+
S 56.7640 31.2099 61.7697
|
| 90 |
+
S 56.7913 31.1596 61.8270
|
| 91 |
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S 56.7439 31.0317 61.8296
|
| 92 |
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S 56.6593 30.8925 61.8334
|
| 93 |
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S 56.5943 30.7728 61.8248
|
| 94 |
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S 56.5903 30.6596 61.8584
|
| 95 |
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S 56.5730 30.5709 61.8077
|
| 96 |
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S 56.6100 30.5073 61.7071
|
| 97 |
+
S 56.6837 30.4012 61.6097
|
| 98 |
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S 56.7198 30.3292 61.6918
|
| 99 |
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S 56.7716 30.2169 61.7849
|
| 100 |
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S 56.8391 30.1513 61.8325
|
| 101 |
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S 56.9305 30.1358 61.7967
|
| 102 |
+
S 57.0311 30.1302 61.6583
|
1q84_ligand_native_291/MCpath19.xyz
ADDED
|
@@ -0,0 +1,103 @@
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|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
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S 55.8912 34.4518 62.0080
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 55.7702 34.2242 62.4372
|
| 28 |
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S 55.7155 34.2644 62.4434
|
| 29 |
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S 55.6139 34.2638 62.4404
|
| 30 |
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S 55.5330 34.3032 62.4857
|
| 31 |
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|
| 32 |
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|
| 33 |
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S 55.5556 34.6194 62.4842
|
| 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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S 55.4189 34.3782 62.4270
|
| 43 |
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S 55.4653 34.2880 62.3952
|
| 44 |
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S 55.5031 34.2287 62.4451
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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 55.5035 33.2133 62.7096
|
| 49 |
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S 55.5628 32.9781 62.6194
|
| 50 |
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S 55.6390 32.8843 62.4998
|
| 51 |
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S 55.7340 32.7780 62.4094
|
| 52 |
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S 55.8932 32.6712 62.3337
|
| 53 |
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S 56.0058 32.6492 62.3316
|
| 54 |
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S 56.1236 32.6592 62.3534
|
| 55 |
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S 56.2321 32.7129 62.3885
|
| 56 |
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S 56.2605 32.8132 62.4554
|
| 57 |
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S 56.2939 32.9381 62.4839
|
| 58 |
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S 56.3322 33.1409 62.4564
|
| 59 |
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S 56.3851 33.2708 62.4497
|
| 60 |
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S 56.5655 33.2933 62.4817
|
| 61 |
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S 56.7741 33.2341 62.4815
|
| 62 |
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S 56.8938 33.1125 62.4338
|
| 63 |
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S 56.9661 33.0632 62.3443
|
| 64 |
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S 56.9752 33.0502 62.2672
|
| 65 |
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S 56.9730 33.0857 62.2467
|
| 66 |
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S 56.9507 33.1024 62.2594
|
| 67 |
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S 56.9178 33.0739 62.2566
|
| 68 |
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S 56.8827 32.9934 62.3269
|
| 69 |
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S 56.9534 32.9057 62.4078
|
| 70 |
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S 56.9839 32.8024 62.5138
|
| 71 |
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S 56.9850 32.7389 62.5629
|
| 72 |
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S 56.9708 32.6879 62.5169
|
| 73 |
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S 57.0159 32.7029 62.4864
|
| 74 |
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S 57.1028 32.6980 62.6274
|
| 75 |
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S 57.1760 32.6668 62.7753
|
| 76 |
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S 57.2847 32.6375 62.9126
|
| 77 |
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S 57.4445 32.5827 62.9539
|
| 78 |
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S 57.6326 32.5684 63.0001
|
| 79 |
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S 57.7914 32.6171 63.1060
|
| 80 |
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S 57.8109 32.6806 63.1610
|
| 81 |
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S 57.8406 32.6900 63.2509
|
| 82 |
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S 57.8600 32.6924 63.4463
|
| 83 |
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S 57.8759 32.7818 63.6080
|
| 84 |
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S 57.8622 32.8047 63.6938
|
| 85 |
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S 57.8298 32.7284 63.7605
|
| 86 |
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S 57.7628 32.5855 63.7752
|
| 87 |
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S 57.7383 32.5639 63.7537
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| 88 |
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S 57.7676 32.5815 63.7238
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| 89 |
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S 57.8112 32.4905 63.6888
|
| 90 |
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S 57.7999 32.3681 63.6964
|
| 91 |
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S 57.7835 32.3474 63.7693
|
| 92 |
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S 57.7579 32.3275 63.8205
|
| 93 |
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S 57.7061 32.2796 63.7708
|
| 94 |
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S 57.5960 32.2381 63.6910
|
| 95 |
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S 57.4904 32.1664 63.6783
|
| 96 |
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S 57.4056 32.0848 63.5985
|
| 97 |
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S 57.3891 31.8920 63.4093
|
| 98 |
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S 57.4378 31.7278 63.2638
|
| 99 |
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S 57.4547 31.6018 63.1869
|
| 100 |
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S 57.4492 31.5575 63.0868
|
| 101 |
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S 57.3951 31.4363 63.0058
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| 102 |
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S 57.3282 31.2874 62.9673
|
| 103 |
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S 57.3585 31.2471 62.8877
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1q84_ligand_native_291/MCpath2.xyz
ADDED
|
@@ -0,0 +1,229 @@
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|
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|
|
| 1 |
+
227
|
| 2 |
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227
|
| 3 |
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| 4 |
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| 5 |
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| 8 |
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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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S 55.7131 34.5257 61.6457
|
| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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S 55.5770 34.6016 61.7747
|
| 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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S 55.6046 34.4949 61.5366
|
| 43 |
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S 55.6047 34.4932 61.5195
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| 44 |
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S 55.6416 34.4764 61.5261
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| 45 |
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| 46 |
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S 55.5992 34.4828 61.4643
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| 47 |
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S 55.6299 34.5402 61.4849
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| 48 |
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S 55.5568 34.5457 61.4961
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| 49 |
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S 55.5696 34.5824 61.5238
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| 50 |
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S 55.5361 34.5902 61.4491
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| 51 |
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S 55.4363 34.6314 61.3478
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| 52 |
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S 55.4306 34.6483 61.2378
|
| 53 |
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S 55.4952 34.6326 61.2030
|
| 54 |
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S 55.5370 34.5904 61.2004
|
| 55 |
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S 55.5728 34.5474 61.2658
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| 56 |
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S 55.5786 34.4840 61.3067
|
| 57 |
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S 55.5379 34.4095 61.3968
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| 58 |
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S 55.4947 34.3947 61.3947
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| 59 |
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S 55.4569 34.4365 61.3844
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| 60 |
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S 55.3945 34.4327 61.3576
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| 61 |
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S 55.3301 34.4151 61.3392
|
| 62 |
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S 55.2969 34.4092 61.3798
|
| 63 |
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S 55.2879 34.3469 61.4888
|
| 64 |
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S 55.3131 34.3085 61.4903
|
| 65 |
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S 55.3329 34.3107 61.5650
|
| 66 |
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S 55.3605 34.2935 61.7268
|
| 67 |
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S 55.3929 34.3650 61.8619
|
| 68 |
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S 55.4685 34.5038 61.9356
|
| 69 |
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S 55.5458 34.5260 61.9467
|
| 70 |
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S 55.6119 34.5203 61.8750
|
| 71 |
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S 55.6568 34.5605 61.8014
|
| 72 |
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S 55.5880 34.6177 61.7046
|
| 73 |
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S 55.5149 34.6305 61.7319
|
| 74 |
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S 55.4172 34.6033 61.7528
|
| 75 |
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S 55.3519 34.5532 61.7797
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| 76 |
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S 55.3757 34.5218 61.7062
|
| 77 |
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S 55.3707 34.4198 61.6885
|
| 78 |
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S 55.4792 34.3815 61.6596
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| 79 |
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S 55.5728 34.3963 61.6534
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| 80 |
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S 55.6075 34.4980 61.6731
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| 81 |
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S 55.5629 34.5817 61.6638
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| 82 |
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S 55.4947 34.5459 61.6767
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| 83 |
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S 55.4724 34.4961 61.5756
|
| 84 |
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S 55.4265 34.4580 61.5487
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| 85 |
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S 55.4249 34.4805 61.4865
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| 86 |
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S 55.4008 34.5041 61.4815
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| 87 |
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S 55.4058 34.5675 61.4127
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| 88 |
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S 55.3875 34.6543 61.3004
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| 89 |
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S 55.3810 34.7733 61.2551
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| 90 |
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S 55.4799 34.7794 61.2361
|
| 91 |
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S 55.4922 34.7109 61.2961
|
| 92 |
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S 55.5068 34.6382 61.3747
|
| 93 |
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S 55.5314 34.5438 61.4091
|
| 94 |
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S 55.5178 34.4680 61.4063
|
| 95 |
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S 55.5887 34.4457 61.3866
|
| 96 |
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S 55.5952 34.4689 61.4091
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| 97 |
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S 55.5401 34.5257 61.4020
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| 98 |
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S 55.4846 34.5414 61.3493
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| 99 |
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S 55.4901 34.5078 61.2823
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| 100 |
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S 55.5093 34.5210 61.2498
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| 101 |
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S 55.5020 34.5322 61.3185
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| 102 |
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S 55.5380 34.5116 61.3527
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| 103 |
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S 55.5365 34.4659 61.3158
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| 104 |
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S 55.5900 34.3984 61.2557
|
| 105 |
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S 55.5533 34.3144 61.1774
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| 106 |
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S 55.4279 34.2693 61.1459
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| 107 |
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S 55.3082 34.2808 61.2066
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S 55.2288 34.4519 61.2021
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| 109 |
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S 55.1772 34.6497 61.1546
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| 110 |
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S 55.1779 34.7445 61.2519
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| 111 |
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S 55.2174 34.7665 61.2556
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| 112 |
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S 55.2736 34.7599 61.2518
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| 113 |
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S 55.2736 34.6742 61.1787
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| 114 |
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S 55.2634 34.5840 61.1317
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| 115 |
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S 55.2902 34.4714 61.1422
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| 116 |
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S 55.2701 34.4037 61.1864
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| 117 |
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S 55.3983 34.3788 61.3208
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S 55.5490 34.3770 61.4565
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S 55.6729 34.3700 61.5446
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| 125 |
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| 126 |
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S 55.6324 34.4567 61.6182
|
| 127 |
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S 55.5175 34.4734 61.7057
|
| 128 |
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S 55.4588 34.5312 61.7815
|
| 129 |
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S 55.3934 34.6612 61.8429
|
| 130 |
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|
| 131 |
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| 132 |
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| 133 |
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|
| 134 |
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|
| 135 |
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| 136 |
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|
| 137 |
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S 55.5288 34.1237 61.6196
|
| 138 |
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|
| 139 |
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S 55.7716 32.4754 61.5588
|
| 140 |
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S 55.9970 31.9414 61.4423
|
| 141 |
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| 142 |
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S 56.3245 31.8220 61.4305
|
| 143 |
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S 56.4428 32.0434 61.4539
|
| 144 |
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S 56.4837 32.2452 61.4671
|
| 145 |
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S 56.5810 32.2664 61.4439
|
| 146 |
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S 56.7039 32.1553 61.3801
|
| 147 |
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S 56.7482 32.1171 61.3501
|
| 148 |
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S 56.7361 32.0999 61.3294
|
| 149 |
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S 56.6288 32.1640 61.4195
|
| 150 |
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S 56.4648 32.2470 61.4867
|
| 151 |
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S 56.3874 32.2778 61.4851
|
| 152 |
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S 56.3792 32.2244 61.5128
|
| 153 |
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S 56.2851 32.1519 61.4841
|
| 154 |
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S 56.2715 32.1054 61.4214
|
| 155 |
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S 56.3682 32.0580 61.4287
|
| 156 |
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S 56.4659 32.0325 61.3606
|
| 157 |
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S 56.4888 32.0047 61.3354
|
| 158 |
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|
| 159 |
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S 56.6347 31.8741 61.1868
|
| 160 |
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| 161 |
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| 162 |
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|
| 163 |
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|
| 164 |
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| 165 |
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| 166 |
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S 56.5005 31.4818 60.5399
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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|
| 171 |
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| 172 |
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|
| 173 |
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|
| 174 |
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| 175 |
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| 176 |
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|
| 177 |
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|
| 178 |
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|
| 179 |
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S 55.7933 31.8688 59.9425
|
| 180 |
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S 55.7001 31.9882 59.9594
|
| 181 |
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S 55.6358 32.1174 59.9705
|
| 182 |
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S 55.5227 32.1633 59.9616
|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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S 55.1954 31.7712 59.8818
|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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S 55.3812 31.5513 59.7919
|
| 194 |
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S 55.3175 31.5086 59.7599
|
| 195 |
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|
| 196 |
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S 55.2720 31.4027 59.6935
|
| 197 |
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S 55.2932 31.2854 59.6447
|
| 198 |
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|
| 199 |
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S 55.4433 31.1383 59.7742
|
| 200 |
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S 55.5105 31.0098 59.7668
|
| 201 |
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|
| 202 |
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S 55.6045 30.9066 59.7667
|
| 203 |
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S 55.6451 30.8966 59.8157
|
| 204 |
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S 55.6586 30.8976 59.8464
|
| 205 |
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S 55.6427 30.8244 59.8529
|
| 206 |
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S 55.6865 30.6327 59.8374
|
| 207 |
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S 55.7101 30.4581 59.7429
|
| 208 |
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S 55.7149 30.3351 59.7217
|
| 209 |
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S 55.7166 30.2867 59.7224
|
| 210 |
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S 55.7648 30.3673 59.6700
|
| 211 |
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S 55.7102 30.3509 59.5842
|
| 212 |
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S 55.6837 30.2389 59.5165
|
| 213 |
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S 55.6978 30.1951 59.5592
|
| 214 |
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S 55.6887 30.1323 59.6821
|
| 215 |
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|
| 216 |
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|
| 217 |
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S 55.5305 29.9552 60.1131
|
| 218 |
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S 55.6226 29.9648 60.3673
|
| 219 |
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S 55.7628 29.8891 60.5565
|
| 220 |
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S 55.8386 29.8162 60.6650
|
| 221 |
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|
| 222 |
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|
| 223 |
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S 55.9614 29.7157 60.8025
|
| 224 |
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S 56.0756 29.7857 60.8583
|
| 225 |
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|
| 226 |
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S 56.4196 29.8615 60.9387
|
| 227 |
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S 56.6398 29.9222 60.9526
|
| 228 |
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S 56.8811 29.9655 60.9976
|
| 229 |
+
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|
1q84_ligand_native_291/MCpath20.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
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S 55.8958 34.6578 61.7675
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 55.4363 34.6286 61.8396
|
| 25 |
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|
| 26 |
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|
| 27 |
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S 55.3921 34.7878 61.6540
|
| 28 |
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S 55.3839 34.8023 61.6752
|
| 29 |
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S 55.4397 34.8027 61.7032
|
| 30 |
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S 55.4386 34.8446 61.6732
|
| 31 |
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S 55.4821 34.8351 61.6016
|
| 32 |
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S 55.4663 34.7573 61.4971
|
| 33 |
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S 55.4784 34.6395 61.4120
|
| 34 |
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S 55.4454 34.5460 61.4072
|
| 35 |
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|
| 36 |
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|
| 37 |
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S 55.6243 34.3836 61.2855
|
| 38 |
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S 55.5594 34.3036 61.2051
|
| 39 |
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S 55.5288 34.2917 61.1116
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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S 55.9418 33.6589 61.2853
|
| 45 |
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S 56.0315 33.5579 61.3200
|
| 46 |
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S 56.2860 33.4697 61.3701
|
| 47 |
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S 56.5667 33.3794 61.3897
|
| 48 |
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S 56.8612 33.2710 61.3900
|
| 49 |
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S 56.9741 33.1950 61.4548
|
| 50 |
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S 56.9549 33.2530 61.5353
|
| 51 |
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S 56.9497 33.3140 61.5710
|
| 52 |
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S 56.9014 33.3642 61.6496
|
| 53 |
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S 56.8910 33.2993 61.6979
|
| 54 |
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S 56.8954 33.1589 61.6854
|
| 55 |
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S 56.8368 33.0514 61.6514
|
| 56 |
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|
| 57 |
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S 56.6220 32.9280 61.6551
|
| 58 |
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S 56.4775 32.9431 61.6783
|
| 59 |
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S 56.3145 32.9486 61.6850
|
| 60 |
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S 56.1710 32.8952 61.7291
|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 56.0724 32.8908 61.6213
|
| 65 |
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S 56.1288 32.8483 61.4546
|
| 66 |
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S 56.2179 32.6851 61.3217
|
| 67 |
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S 56.2917 32.5260 61.2290
|
| 68 |
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S 56.2980 32.3845 61.1174
|
| 69 |
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S 56.2716 32.3259 61.0355
|
| 70 |
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S 56.2829 32.2947 61.0452
|
| 71 |
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S 56.2843 32.2806 61.0418
|
| 72 |
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S 56.3283 32.2427 61.0358
|
| 73 |
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S 56.3937 32.2124 61.0472
|
| 74 |
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S 56.4485 32.2132 61.0964
|
| 75 |
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S 56.4303 32.2080 61.1645
|
| 76 |
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S 56.4026 32.2069 61.2221
|
| 77 |
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S 56.3711 32.2150 61.3068
|
| 78 |
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S 56.3976 32.2061 61.3419
|
| 79 |
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S 56.3785 32.0995 61.3343
|
| 80 |
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S 56.3036 31.8733 61.3380
|
| 81 |
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S 56.3685 31.7258 61.3450
|
| 82 |
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S 56.5182 31.6445 61.3844
|
| 83 |
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S 56.6388 31.5858 61.3687
|
| 84 |
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S 56.6574 31.4667 61.3559
|
| 85 |
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S 56.6474 31.3867 61.4023
|
| 86 |
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S 56.7562 31.3282 61.4623
|
| 87 |
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S 56.8440 31.2158 61.5200
|
| 88 |
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S 56.9200 31.1188 61.6339
|
| 89 |
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S 56.9104 31.0174 61.7900
|
| 90 |
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S 56.9120 30.9777 61.8772
|
| 91 |
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S 56.9963 30.9536 61.7833
|
| 92 |
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S 57.1357 30.9254 61.6445
|
| 93 |
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S 57.2769 30.8694 61.5002
|
| 94 |
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S 57.3863 30.8341 61.3417
|
| 95 |
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S 57.4273 30.7995 61.2720
|
| 96 |
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S 57.4750 30.8262 61.3106
|
| 97 |
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S 57.5765 30.8465 61.3337
|
| 98 |
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S 57.6911 30.9500 61.3300
|
| 99 |
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S 57.7360 31.0081 61.3145
|
| 100 |
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S 57.7209 31.0304 61.2713
|
| 101 |
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S 57.7297 31.0291 61.2375
|
| 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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S 57.7355 30.6879 61.2109
|
| 108 |
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S 57.6486 30.6590 61.2680
|
| 109 |
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S 57.6188 30.6448 61.3728
|
| 110 |
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S 57.6213 30.5868 61.4798
|
| 111 |
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S 57.6870 30.4761 61.5604
|
| 112 |
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S 57.7174 30.3744 61.6017
|
| 113 |
+
S 57.7600 30.1805 61.4955
|
1q84_ligand_native_291/MCpath21.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
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| 2 |
+
126
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| 3 |
+
S 55.9087 34.4588 62.0602
|
| 4 |
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S 55.9484 34.4833 62.1126
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 56.1203 34.6573 62.2234
|
| 13 |
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|
| 14 |
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| 22 |
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
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| 38 |
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| 39 |
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| 40 |
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| 48 |
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| 50 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 94 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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|
1q84_ligand_native_291/MCpath22.xyz
ADDED
|
@@ -0,0 +1,424 @@
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| 1 |
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422
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| 2 |
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422
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 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 55.6850 34.6134 61.7493
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| 23 |
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S 55.6294 34.5609 61.7414
|
| 24 |
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S 55.6451 34.5272 61.6556
|
| 25 |
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S 55.5810 34.4591 61.5998
|
| 26 |
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S 55.5637 34.3719 61.6408
|
| 27 |
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S 55.5935 34.3030 61.5979
|
| 28 |
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S 55.5973 34.2756 61.4735
|
| 29 |
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S 55.6757 34.2357 61.3897
|
| 30 |
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S 55.6844 34.2850 61.3604
|
| 31 |
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S 55.7105 34.3830 61.3808
|
| 32 |
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S 55.7594 34.4079 61.4212
|
| 33 |
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S 55.7886 34.4298 61.4685
|
| 34 |
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S 55.7557 34.4543 61.4603
|
| 35 |
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S 55.6726 34.4950 61.4297
|
| 36 |
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S 55.5664 34.4480 61.3726
|
| 37 |
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S 55.4791 34.4440 61.3276
|
| 38 |
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S 55.3715 34.4428 61.3547
|
| 39 |
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S 55.3156 34.4456 61.3241
|
| 40 |
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S 55.3487 34.4887 61.2895
|
| 41 |
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S 55.4098 34.5072 61.3150
|
| 42 |
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S 55.4093 34.5067 61.3583
|
| 43 |
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S 55.3123 34.5333 61.3807
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| 44 |
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S 55.2871 34.4852 61.4486
|
| 45 |
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S 55.2713 34.4428 61.4602
|
| 46 |
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S 55.3176 34.4712 61.4659
|
| 47 |
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S 55.3998 34.5483 61.4416
|
| 48 |
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S 55.4749 34.6503 61.4673
|
| 49 |
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S 55.4714 34.7471 61.5916
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| 50 |
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S 55.4974 34.8418 61.6311
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| 51 |
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S 55.4901 34.9231 61.6048
|
| 52 |
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S 55.3758 34.9910 61.6052
|
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S 68.2040 30.5548 62.2014
|
| 369 |
+
S 68.2188 30.5843 62.3212
|
| 370 |
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S 68.2103 30.6454 62.3974
|
| 371 |
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S 68.2462 30.7868 62.4339
|
| 372 |
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S 68.3498 30.9754 62.4898
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| 373 |
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S 68.3678 31.1140 62.5540
|
| 374 |
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S 68.3858 31.1564 62.5789
|
| 375 |
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S 68.4197 31.1771 62.5800
|
| 376 |
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S 68.5314 31.1607 62.5510
|
| 377 |
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S 68.6815 31.0758 62.5342
|
| 378 |
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S 68.8220 31.0232 62.5557
|
| 379 |
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S 68.8746 31.0068 62.7137
|
| 380 |
+
S 68.8762 30.9169 62.7923
|
| 381 |
+
S 68.8598 30.8043 62.8260
|
| 382 |
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S 68.9095 30.8057 62.8505
|
| 383 |
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S 68.9720 30.8083 62.8911
|
| 384 |
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S 69.0952 30.7550 62.9404
|
| 385 |
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S 69.2822 30.7524 62.9081
|
| 386 |
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S 69.4300 30.7119 62.8379
|
| 387 |
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S 69.5538 30.6597 62.8121
|
| 388 |
+
S 69.6861 30.6491 62.7623
|
| 389 |
+
S 69.7984 30.6800 62.6733
|
| 390 |
+
S 69.7969 30.7231 62.6587
|
| 391 |
+
S 69.8403 30.8268 62.6737
|
| 392 |
+
S 69.9154 30.8767 62.7123
|
| 393 |
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S 70.0259 30.8652 62.7241
|
| 394 |
+
S 70.0990 30.7704 62.7597
|
| 395 |
+
S 70.0989 30.6680 62.8165
|
| 396 |
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S 70.1151 30.5854 62.8602
|
| 397 |
+
S 70.1925 30.5051 62.8500
|
| 398 |
+
S 70.2841 30.4859 62.8242
|
| 399 |
+
S 70.3465 30.4720 62.7639
|
| 400 |
+
S 70.3964 30.3870 62.7532
|
| 401 |
+
S 70.4377 30.2696 62.8148
|
| 402 |
+
S 70.4394 30.2250 62.8109
|
| 403 |
+
S 70.3020 30.1541 62.7135
|
| 404 |
+
S 70.1729 30.2056 62.5823
|
| 405 |
+
S 70.0603 30.2866 62.5741
|
| 406 |
+
S 70.0231 30.3384 62.6183
|
| 407 |
+
S 70.0500 30.3208 62.6011
|
| 408 |
+
S 70.1047 30.2474 62.6166
|
| 409 |
+
S 70.1438 30.2389 62.5955
|
| 410 |
+
S 70.1889 30.2114 62.5729
|
| 411 |
+
S 70.2386 30.1518 62.5628
|
| 412 |
+
S 70.2968 30.0835 62.6448
|
| 413 |
+
S 70.3343 30.0304 62.7502
|
| 414 |
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S 70.3013 29.9919 62.8107
|
| 415 |
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S 70.3157 29.9344 62.7979
|
| 416 |
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S 70.3781 29.8310 62.7498
|
| 417 |
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S 70.4604 29.6639 62.7247
|
| 418 |
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S 70.6350 29.5697 62.6639
|
| 419 |
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S 70.7034 29.4378 62.5947
|
| 420 |
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|
| 421 |
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S 70.6594 29.3508 62.4898
|
| 422 |
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S 70.6566 29.4074 62.4447
|
| 423 |
+
S 70.6989 29.3717 62.3890
|
| 424 |
+
S 70.7957 29.3064 62.2850
|
1q84_ligand_native_291/MCpath23.xyz
ADDED
|
@@ -0,0 +1,122 @@
|
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|
| 1 |
+
120
|
| 2 |
+
120
|
| 3 |
+
S 55.9379 34.5049 61.8991
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 56.0554 34.4161 62.0608
|
| 14 |
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S 56.0961 34.4324 62.1073
|
| 15 |
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S 56.1476 34.4987 62.1666
|
| 16 |
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|
| 17 |
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|
| 18 |
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S 56.1788 34.7104 62.4074
|
| 19 |
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S 56.1322 34.7462 62.4632
|
| 20 |
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|
| 21 |
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S 56.2256 34.8399 62.3859
|
| 22 |
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|
| 23 |
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S 56.3787 34.8264 62.4266
|
| 24 |
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S 56.4043 34.8141 62.4655
|
| 25 |
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|
| 26 |
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S 56.5799 34.6894 62.6027
|
| 27 |
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S 56.6753 34.6524 62.7820
|
| 28 |
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S 56.7198 34.6353 62.9047
|
| 29 |
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S 56.7228 34.6636 62.8347
|
| 30 |
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S 56.7047 34.6812 62.7605
|
| 31 |
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S 56.6998 34.7549 62.6452
|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 56.4049 34.4113 62.3500
|
| 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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S 56.5393 33.0016 62.2970
|
| 48 |
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S 56.5211 33.0392 62.3203
|
| 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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S 56.3368 32.4869 61.4119
|
| 64 |
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S 56.3631 32.3840 61.3123
|
| 65 |
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S 56.4772 32.2729 61.1847
|
| 66 |
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S 56.5312 32.2458 61.1385
|
| 67 |
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S 56.4817 32.2251 61.1525
|
| 68 |
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S 56.4919 32.2255 61.1685
|
| 69 |
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S 56.5017 32.2232 61.2141
|
| 70 |
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S 56.4936 32.1901 61.2714
|
| 71 |
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S 56.5342 32.1457 61.2847
|
| 72 |
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S 56.5415 32.1360 61.3110
|
| 73 |
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S 56.4915 32.1270 61.3344
|
| 74 |
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S 56.3989 32.0269 61.4142
|
| 75 |
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S 56.3521 31.9349 61.4362
|
| 76 |
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S 56.2942 31.8287 61.3898
|
| 77 |
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S 56.2179 31.7260 61.4166
|
| 78 |
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S 56.2785 31.5720 61.4241
|
| 79 |
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|
| 80 |
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S 56.2493 31.1856 61.5082
|
| 81 |
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| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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S 56.1152 31.1849 61.8298
|
| 87 |
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S 56.1127 31.2604 61.7614
|
| 88 |
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S 56.1125 31.2566 61.6625
|
| 89 |
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S 56.1968 31.2402 61.6074
|
| 90 |
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S 56.2889 31.1865 61.5215
|
| 91 |
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S 56.3075 31.1490 61.4381
|
| 92 |
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S 56.3170 31.0960 61.4141
|
| 93 |
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S 56.3326 31.0338 61.4294
|
| 94 |
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S 56.3655 30.9934 61.4681
|
| 95 |
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S 56.3721 30.9586 61.5323
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| 96 |
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S 56.4100 30.9210 61.5599
|
| 97 |
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S 56.3575 30.8671 61.5573
|
| 98 |
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S 56.3142 30.7578 61.5680
|
| 99 |
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S 56.3373 30.6445 61.5773
|
| 100 |
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S 56.4049 30.5900 61.5325
|
| 101 |
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S 56.4407 30.5672 61.4408
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| 102 |
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S 56.4330 30.4175 61.4265
|
| 103 |
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S 56.4835 30.3610 61.4060
|
| 104 |
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S 56.5062 30.3571 61.4129
|
| 105 |
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S 56.4640 30.3291 61.4239
|
| 106 |
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S 56.4363 30.2524 61.5015
|
| 107 |
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S 56.4368 30.2252 61.5385
|
| 108 |
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S 56.3333 30.1659 61.4192
|
| 109 |
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S 56.2309 30.1749 61.3113
|
| 110 |
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S 56.2483 30.1609 61.2602
|
| 111 |
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S 56.3511 30.0449 61.2392
|
| 112 |
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S 56.4303 29.9822 61.1799
|
| 113 |
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S 56.4998 30.0237 61.1691
|
| 114 |
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|
| 115 |
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| 116 |
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|
| 117 |
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|
| 118 |
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| 119 |
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| 120 |
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|
| 121 |
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S 56.5649 29.5010 61.3972
|
| 122 |
+
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|
1q84_ligand_native_291/MCpath24.xyz
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
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157
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| 2 |
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157
|
| 3 |
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| 4 |
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| 8 |
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| 10 |
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| 12 |
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S 55.7019 34.7278 62.1036
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| 13 |
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|
| 14 |
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S 55.6663 34.8286 62.1823
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| 15 |
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|
| 16 |
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|
| 17 |
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S 55.7111 34.8469 62.1914
|
| 18 |
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S 55.7242 34.8120 62.2181
|
| 19 |
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S 55.7180 34.7709 62.2550
|
| 20 |
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S 55.6893 34.7598 62.3554
|
| 21 |
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S 55.6569 34.8138 62.4091
|
| 22 |
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S 55.6884 34.8513 62.4666
|
| 23 |
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S 55.7486 34.8748 62.4447
|
| 24 |
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S 55.7272 34.8362 62.4265
|
| 25 |
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S 55.6747 34.6783 62.3953
|
| 26 |
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S 55.6310 34.5641 62.3272
|
| 27 |
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S 55.6158 34.5370 62.2367
|
| 28 |
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S 55.6736 34.5873 62.2109
|
| 29 |
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S 55.6589 34.5995 62.2443
|
| 30 |
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S 55.6189 34.5296 62.2875
|
| 31 |
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S 55.6264 34.4255 62.3307
|
| 32 |
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S 55.6362 34.3005 62.4086
|
| 33 |
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S 55.5964 34.2891 62.5227
|
| 34 |
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S 55.5830 34.2831 62.5240
|
| 35 |
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S 55.5905 34.2990 62.5078
|
| 36 |
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S 55.6861 34.2967 62.4798
|
| 37 |
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S 55.8098 34.3339 62.4336
|
| 38 |
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1q84_ligand_native_291/MCpath25.xyz
ADDED
|
@@ -0,0 +1,156 @@
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| 1 |
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154
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| 139 |
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S 55.4613 30.1971 62.7965
|
| 140 |
+
S 55.4368 30.2030 62.8530
|
| 141 |
+
S 55.4564 30.1321 62.8027
|
| 142 |
+
S 55.5599 30.0997 62.7809
|
| 143 |
+
S 55.5902 30.0752 62.7110
|
| 144 |
+
S 55.6634 30.0219 62.5936
|
| 145 |
+
S 55.7786 29.9317 62.5579
|
| 146 |
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S 55.8122 29.7766 62.4879
|
| 147 |
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S 55.7873 29.6678 62.4919
|
| 148 |
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S 55.7759 29.5805 62.5470
|
| 149 |
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S 55.7981 29.5973 62.6641
|
| 150 |
+
S 55.8852 29.6208 62.7029
|
| 151 |
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S 55.9421 29.5982 62.7017
|
| 152 |
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S 55.9223 29.5805 62.7858
|
| 153 |
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S 55.7470 29.5255 62.8523
|
| 154 |
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S 55.6366 29.4573 62.8066
|
| 155 |
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S 55.6167 29.3999 62.7674
|
| 156 |
+
S 55.5492 29.3106 62.7182
|
1q84_ligand_native_291/MCpath26.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
+
S 55.7818 34.7206 61.7854
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| 4 |
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S 55.8742 34.6973 61.7612
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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S 56.0058 34.5700 61.8058
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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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S 56.1489 34.5018 61.8031
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| 25 |
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S 56.1627 34.4396 61.7519
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| 26 |
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S 56.1712 34.3976 61.7136
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| 27 |
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S 56.1394 34.4220 61.6944
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| 28 |
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S 56.1629 34.4288 61.6945
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| 29 |
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S 56.1820 34.3790 61.7026
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| 30 |
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| 31 |
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|
| 32 |
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S 56.3698 34.2802 61.5491
|
| 33 |
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S 56.4030 34.2739 61.5043
|
| 34 |
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|
| 35 |
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S 56.3195 34.4078 61.5015
|
| 36 |
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S 56.2579 34.4362 61.5219
|
| 37 |
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|
| 38 |
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S 56.2409 34.6108 61.4827
|
| 39 |
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S 56.3146 34.6287 61.4165
|
| 40 |
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S 56.3407 34.5650 61.4013
|
| 41 |
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S 56.2496 34.4546 61.4148
|
| 42 |
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S 56.1853 34.3832 61.4641
|
| 43 |
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S 56.2434 34.3692 61.3974
|
| 44 |
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S 56.2464 34.3214 61.2871
|
| 45 |
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S 56.2753 34.2090 61.2960
|
| 46 |
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S 56.2756 34.0347 61.2890
|
| 47 |
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S 56.3266 33.7393 61.1945
|
| 48 |
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S 56.3600 33.4132 61.1638
|
| 49 |
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S 56.3870 33.1689 61.1473
|
| 50 |
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S 56.3566 33.0694 61.1766
|
| 51 |
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S 56.3200 33.0153 61.3129
|
| 52 |
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S 56.2726 32.9544 61.4030
|
| 53 |
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S 56.2991 32.8333 61.4735
|
| 54 |
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S 56.3397 32.6569 61.5408
|
| 55 |
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S 56.3335 32.4575 61.5857
|
| 56 |
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S 56.2728 32.2896 61.6404
|
| 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 56.3090 32.4831 61.6834
|
| 62 |
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|
| 63 |
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S 56.3508 32.5458 61.7555
|
| 64 |
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S 56.3174 32.5335 61.7708
|
| 65 |
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S 56.2840 32.4874 61.8475
|
| 66 |
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S 56.3015 32.4069 61.8731
|
| 67 |
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S 56.4528 32.3752 61.9275
|
| 68 |
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S 56.5523 32.3920 62.0083
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| 69 |
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|
| 70 |
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| 71 |
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|
| 72 |
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S 56.6577 32.6679 62.6909
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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S 56.2542 32.9688 63.3328
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| 82 |
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S 56.2697 32.9217 63.2795
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| 83 |
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S 56.3581 32.8692 63.2184
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| 84 |
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| 85 |
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S 56.2372 32.8906 63.1521
|
| 86 |
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S 56.1331 32.8831 63.1712
|
| 87 |
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S 56.1790 32.9093 63.2689
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| 88 |
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|
| 89 |
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S 56.1708 32.8504 63.3556
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| 90 |
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| 91 |
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S 56.2638 32.8103 63.4641
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| 92 |
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S 56.3263 32.8286 63.5353
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| 93 |
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S 56.4223 32.8293 63.6043
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| 94 |
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S 56.4995 32.8233 63.6098
|
| 95 |
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S 56.5538 32.8170 63.6484
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| 96 |
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| 97 |
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S 56.7498 32.5841 63.7110
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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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S 56.6509 32.1749 63.8088
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| 103 |
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|
| 104 |
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S 56.7175 31.8348 63.7498
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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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| 119 |
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| 120 |
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| 124 |
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| 126 |
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| 127 |
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|
| 128 |
+
S 57.6408 30.2242 64.4225
|
1q84_ligand_native_291/MCpath27.xyz
ADDED
|
@@ -0,0 +1,226 @@
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| 1 |
+
224
|
| 2 |
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224
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| 3 |
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S 55.7894 34.5410 62.0366
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| 4 |
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| 5 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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S 55.7658 34.5764 61.7213
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| 15 |
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| 16 |
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| 17 |
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S 55.6838 34.7251 61.7614
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| 18 |
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| 19 |
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| 20 |
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S 55.6174 34.6564 61.7918
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| 21 |
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S 55.5699 34.6222 61.6807
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| 22 |
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S 55.5587 34.5590 61.6775
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| 23 |
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S 55.5574 34.5318 61.6991
|
| 24 |
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S 55.5408 34.4893 61.7331
|
| 25 |
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S 55.5414 34.4532 61.7085
|
| 26 |
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S 55.5896 34.3707 61.7019
|
| 27 |
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S 55.6320 34.3059 61.6588
|
| 28 |
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S 55.6100 34.3163 61.5898
|
| 29 |
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S 55.5356 34.3307 61.5260
|
| 30 |
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S 55.4612 34.3354 61.3367
|
| 31 |
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S 55.4018 34.3210 61.0620
|
| 32 |
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S 55.4304 34.3069 60.9397
|
| 33 |
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S 55.4093 34.3136 60.7673
|
| 34 |
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S 55.4639 34.3683 60.6692
|
| 35 |
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S 55.5357 34.3912 60.6660
|
| 36 |
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S 55.4943 34.3409 60.6913
|
| 37 |
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S 55.4573 34.3183 60.6185
|
| 38 |
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S 55.5449 34.3424 60.5352
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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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S 55.7020 34.2146 60.5461
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| 45 |
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| 226 |
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|
1q84_ligand_native_291/MCpath28.xyz
ADDED
|
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| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
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| 4 |
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| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 19 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 55 |
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| 56 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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S 56.9485 32.7130 62.4801
|
| 71 |
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S 57.0403 32.7890 62.4503
|
| 72 |
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S 57.1615 32.8991 62.4300
|
| 73 |
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S 57.2442 32.9812 62.4590
|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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S 57.2655 33.2180 62.2873
|
| 78 |
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|
| 79 |
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S 57.4749 33.2976 62.3540
|
| 80 |
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|
| 81 |
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S 57.8541 33.4974 62.3551
|
| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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|
| 86 |
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S 58.3419 33.7869 62.2255
|
| 87 |
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S 58.4717 33.7880 62.1618
|
| 88 |
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S 58.5327 33.7749 62.1501
|
| 89 |
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S 58.5986 33.7001 62.1967
|
| 90 |
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S 58.6201 33.5565 62.2807
|
| 91 |
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S 58.6191 33.3812 62.3409
|
| 92 |
+
S 58.6468 33.2415 62.3959
|
| 93 |
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S 58.6264 33.0962 62.4535
|
| 94 |
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S 58.6178 32.9296 62.5006
|
| 95 |
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S 58.6379 32.7890 62.4732
|
| 96 |
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S 58.7133 32.6593 62.4920
|
| 97 |
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S 58.8302 32.5622 62.5808
|
| 98 |
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S 58.9654 32.4593 62.5707
|
| 99 |
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S 59.0881 32.3907 62.5115
|
| 100 |
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S 59.2344 32.3342 62.4702
|
| 101 |
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S 59.3993 32.3018 62.4247
|
| 102 |
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S 59.5761 32.3087 62.3109
|
| 103 |
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S 59.7379 32.2224 62.2605
|
| 104 |
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S 59.7569 32.1557 62.2678
|
| 105 |
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S 59.5877 32.1385 62.3407
|
| 106 |
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S 59.4814 32.1895 62.3730
|
| 107 |
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S 59.4842 32.2330 62.3789
|
| 108 |
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S 59.4791 32.2157 62.4587
|
| 109 |
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S 59.4546 32.2095 62.5548
|
| 110 |
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S 59.4231 32.2033 62.5151
|
| 111 |
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S 59.4178 32.1484 62.3809
|
| 112 |
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S 59.3301 32.0608 62.3054
|
| 113 |
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S 59.2429 32.0054 62.1968
|
| 114 |
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S 59.2429 31.9412 62.1123
|
| 115 |
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S 59.2523 31.8294 62.0903
|
| 116 |
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S 59.2737 31.7220 62.1346
|
| 117 |
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S 59.3175 31.6471 62.1416
|
| 118 |
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S 59.3261 31.5325 62.1416
|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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S 59.4327 31.3205 62.3856
|
| 123 |
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S 59.4924 31.3062 62.3543
|
| 124 |
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S 59.5100 31.2967 62.3775
|
| 125 |
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S 59.5715 31.3284 62.3794
|
| 126 |
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|
| 127 |
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S 59.6821 31.3454 62.3570
|
| 128 |
+
S 59.6973 31.2617 62.3941
|
1q84_ligand_native_291/MCpath29.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 1 |
+
90
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| 2 |
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90
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| 3 |
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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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S 55.5846 34.2611 62.4577
|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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| 53 |
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| 54 |
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| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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S 56.8022 30.4899 62.3015
|
| 92 |
+
S 56.9326 30.2206 62.3299
|
1q84_ligand_native_291/MCpath3.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
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108
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| 2 |
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108
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| 4 |
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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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| 32 |
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| 71 |
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| 72 |
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| 74 |
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| 75 |
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|
| 76 |
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| 77 |
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| 78 |
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|
| 84 |
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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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| 92 |
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| 93 |
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| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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|
| 98 |
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|
| 99 |
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S 58.7746 32.2930 62.4285
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| 100 |
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S 58.7842 32.1985 62.3845
|
| 101 |
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S 58.7042 32.0778 62.3700
|
| 102 |
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|
| 103 |
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S 58.5516 31.8160 62.3775
|
| 104 |
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S 58.4337 31.6935 62.2940
|
| 105 |
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S 58.3252 31.5230 62.1856
|
| 106 |
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S 58.2196 31.3777 62.1570
|
| 107 |
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S 58.1687 31.2783 62.1890
|
| 108 |
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S 58.1256 31.2709 62.2877
|
| 109 |
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S 58.0752 31.2963 62.3566
|
| 110 |
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S 58.0737 31.2538 62.3657
|
1q84_ligand_native_291/MCpath30.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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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 53 |
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| 54 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 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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| 94 |
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| 99 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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1q84_ligand_native_291/MCpath31.xyz
ADDED
|
@@ -0,0 +1,212 @@
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| 1 |
+
210
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| 2 |
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210
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| 3 |
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| 4 |
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| 20 |
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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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| 39 |
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| 40 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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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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S 55.7275 32.2530 62.3501
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| 64 |
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| 65 |
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| 66 |
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S 55.8665 32.0924 62.2460
|
| 67 |
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S 55.9744 32.0420 62.2068
|
| 68 |
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S 56.1166 31.9802 62.1488
|
| 69 |
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S 56.2139 31.9785 62.0941
|
| 70 |
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S 56.2653 31.9631 62.1523
|
| 71 |
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S 56.4556 31.9767 62.1653
|
| 72 |
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S 56.6619 31.9528 62.1871
|
| 73 |
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S 56.8176 31.9656 62.2135
|
| 74 |
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S 56.8816 31.9633 62.3067
|
| 75 |
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S 56.9589 31.9746 62.3821
|
| 76 |
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S 57.0146 31.9962 62.4727
|
| 77 |
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S 57.0329 32.0648 62.4693
|
| 78 |
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S 56.9968 32.2540 62.4209
|
| 79 |
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S 56.9928 32.4561 62.4295
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| 80 |
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S 57.0260 32.6408 62.4765
|
| 81 |
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S 57.1477 32.8032 62.5118
|
| 82 |
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S 57.2171 32.8708 62.4953
|
| 83 |
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S 57.3559 32.8806 62.4701
|
| 84 |
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S 57.5602 32.8649 62.4357
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S 57.7396 32.8259 62.4208
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S 57.8688 32.7572 62.4365
|
| 87 |
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S 57.9903 32.7701 62.4350
|
| 88 |
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S 58.0215 32.8594 62.3148
|
| 89 |
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S 57.9741 32.9427 62.2535
|
| 90 |
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S 57.9488 32.9557 62.3403
|
| 91 |
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S 57.8805 32.9488 62.4078
|
| 92 |
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S 57.8450 32.9299 62.4154
|
| 93 |
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S 57.9040 32.8686 62.4861
|
| 94 |
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S 58.0028 32.8092 62.5097
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| 95 |
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S 58.0790 32.7952 62.5117
|
| 96 |
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S 58.2035 32.7540 62.5255
|
| 97 |
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S 58.3511 32.7119 62.5135
|
| 98 |
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S 58.5137 32.6636 62.4231
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| 99 |
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1q84_ligand_native_291/MCpath32.xyz
ADDED
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@@ -0,0 +1,201 @@
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1q84_ligand_native_291/MCpath33.xyz
ADDED
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| 1 |
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225
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S 53.6161 30.1744 61.3178
|
| 166 |
+
S 53.7614 29.9912 61.4441
|
| 167 |
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S 53.8870 29.8155 61.5225
|
| 168 |
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S 54.0633 29.7130 61.6027
|
| 169 |
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| 170 |
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S 54.4281 29.4079 61.6024
|
| 171 |
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|
| 172 |
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S 54.6465 29.1159 61.5051
|
| 173 |
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S 54.7265 29.0606 61.5170
|
| 174 |
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S 54.8078 29.0930 61.4755
|
| 175 |
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S 54.7788 29.0457 61.5252
|
| 176 |
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S 54.7525 28.9648 61.5752
|
| 177 |
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S 54.6891 28.8924 61.5722
|
| 178 |
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S 54.5288 28.8236 61.5559
|
| 179 |
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S 54.4034 28.7247 61.4666
|
| 180 |
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S 54.2809 28.6040 61.3783
|
| 181 |
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S 54.2035 28.4415 61.2977
|
| 182 |
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S 54.2579 28.3411 61.3157
|
| 183 |
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S 54.3874 28.2929 61.3374
|
| 184 |
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S 54.4801 28.3423 61.3520
|
| 185 |
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S 54.5171 28.4328 61.3902
|
| 186 |
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S 54.5879 28.4278 61.3987
|
| 187 |
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S 54.6383 28.3710 61.3872
|
| 188 |
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S 54.6330 28.2852 61.4538
|
| 189 |
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S 54.7270 28.2759 61.4789
|
| 190 |
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S 54.7529 28.2606 61.5115
|
| 191 |
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S 54.7026 28.2242 61.5917
|
| 192 |
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S 54.6202 28.1015 61.5912
|
| 193 |
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S 54.5692 27.9334 61.6371
|
| 194 |
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S 54.4927 27.7288 61.6629
|
| 195 |
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S 54.5196 27.6377 61.6547
|
| 196 |
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S 54.5903 27.6340 61.5574
|
| 197 |
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S 54.6259 27.6089 61.3700
|
| 198 |
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S 54.6148 27.4933 61.2291
|
| 199 |
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S 54.6287 27.4122 61.2127
|
| 200 |
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S 54.6844 27.3798 61.1074
|
| 201 |
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S 54.6342 27.3208 61.0340
|
| 202 |
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S 54.5897 27.1941 60.9406
|
| 203 |
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S 54.5811 27.0787 60.8464
|
| 204 |
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S 54.6420 27.0020 60.7337
|
| 205 |
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S 54.7275 26.9661 60.6476
|
| 206 |
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S 54.7766 26.8970 60.6185
|
| 207 |
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S 54.8102 26.7185 60.5246
|
| 208 |
+
S 54.8311 26.5977 60.4591
|
| 209 |
+
S 54.8664 26.4609 60.4187
|
| 210 |
+
S 54.8753 26.3395 60.3110
|
| 211 |
+
S 54.8221 26.2540 60.1985
|
| 212 |
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S 54.8364 26.2038 60.1516
|
| 213 |
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S 54.7763 26.2484 60.1474
|
| 214 |
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S 54.7283 26.3791 60.1685
|
| 215 |
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S 54.6876 26.4516 60.2358
|
| 216 |
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S 54.6706 26.4928 60.3175
|
| 217 |
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S 54.6581 26.5196 60.3680
|
| 218 |
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S 54.6518 26.5134 60.4330
|
| 219 |
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S 54.7264 26.4385 60.5068
|
| 220 |
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S 54.7481 26.2793 60.5173
|
| 221 |
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S 54.7756 26.1185 60.4758
|
| 222 |
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S 54.7316 26.0260 60.4792
|
| 223 |
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S 54.6748 25.9178 60.5213
|
| 224 |
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S 54.6255 25.7955 60.5864
|
| 225 |
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S 54.6067 25.6341 60.7198
|
| 226 |
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S 54.5476 25.4629 60.7675
|
| 227 |
+
S 54.4893 25.2610 60.7440
|
1q84_ligand_native_291/MCpath34.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 55.9722 34.7929 61.9652
|
| 4 |
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S 56.0032 34.7683 61.9813
|
| 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 55.8238 34.5411 61.4030
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 55.7056 34.3485 60.9384
|
| 24 |
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S 55.7468 34.2941 60.9996
|
| 25 |
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S 55.7699 34.1643 60.9792
|
| 26 |
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S 55.8108 34.0410 60.9494
|
| 27 |
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S 55.8720 33.9299 60.9139
|
| 28 |
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S 55.9739 33.8350 60.9089
|
| 29 |
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S 56.1161 33.8070 61.0268
|
| 30 |
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S 56.2580 33.7555 61.1542
|
| 31 |
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S 56.3739 33.7010 61.2564
|
| 32 |
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S 56.3671 33.6702 61.3909
|
| 33 |
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S 56.3644 33.6222 61.5025
|
| 34 |
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S 56.3703 33.5083 61.6006
|
| 35 |
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S 56.4004 33.4165 61.6879
|
| 36 |
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|
| 37 |
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|
| 38 |
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S 56.4585 33.2369 61.6991
|
| 39 |
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S 56.4074 33.2587 61.6538
|
| 40 |
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S 56.3328 33.2740 61.6077
|
| 41 |
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S 56.3122 33.2587 61.6144
|
| 42 |
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|
| 43 |
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S 56.4250 33.3599 61.5003
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 56.5749 33.0684 61.5914
|
| 48 |
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S 56.5719 33.0025 61.5615
|
| 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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S 56.5004 32.2988 61.6223
|
| 62 |
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S 56.5434 32.2814 61.6524
|
| 63 |
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S 56.6273 32.1041 61.6976
|
| 64 |
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S 56.7003 31.9909 61.6668
|
| 65 |
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S 56.6943 31.8725 61.6754
|
| 66 |
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S 56.6999 31.7254 61.7189
|
| 67 |
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S 56.7375 31.5761 61.7339
|
| 68 |
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S 56.7184 31.4288 61.7332
|
| 69 |
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S 56.6940 31.2966 61.7026
|
| 70 |
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S 56.6374 31.2402 61.7012
|
| 71 |
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S 56.6032 31.2848 61.7725
|
| 72 |
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S 56.6007 31.3938 61.7903
|
| 73 |
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S 56.6378 31.5202 61.7440
|
| 74 |
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S 56.6587 31.5455 61.6419
|
| 75 |
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S 56.7581 31.5322 61.5658
|
| 76 |
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S 56.7868 31.5295 61.5485
|
| 77 |
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S 56.7826 31.5120 61.5536
|
| 78 |
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S 56.7079 31.4481 61.4712
|
| 79 |
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S 56.5742 31.3672 61.4382
|
| 80 |
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S 56.5052 31.2580 61.4004
|
| 81 |
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S 56.4599 31.1779 61.3356
|
| 82 |
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S 56.4655 31.1197 61.2604
|
| 83 |
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S 56.5770 31.0436 61.1705
|
| 84 |
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S 56.5936 30.9848 61.1844
|
| 85 |
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S 56.5627 30.8951 61.2349
|
| 86 |
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S 56.5319 30.8268 61.2669
|
| 87 |
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S 56.5275 30.7764 61.2607
|
| 88 |
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S 56.5474 30.6707 61.1692
|
| 89 |
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S 56.4902 30.5520 61.1319
|
| 90 |
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S 56.4726 30.4836 61.1622
|
| 91 |
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S 56.4987 30.4223 61.1427
|
| 92 |
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S 56.6121 30.3761 61.1694
|
| 93 |
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S 56.6580 30.3554 61.2247
|
| 94 |
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S 56.6218 30.3218 61.2337
|
| 95 |
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S 56.6323 30.2907 61.3085
|
| 96 |
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S 56.6026 30.2384 61.3201
|
| 97 |
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S 56.5504 30.2620 61.3736
|
| 98 |
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|
| 99 |
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S 56.4004 30.4774 61.5343
|
| 100 |
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S 56.3989 30.4083 61.5731
|
| 101 |
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S 56.4221 30.2656 61.5250
|
| 102 |
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|
| 103 |
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|
| 104 |
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S 56.3705 29.9830 61.5618
|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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S 56.6579 29.5548 61.6385
|
| 109 |
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S 56.7106 29.3961 61.6342
|
| 110 |
+
S 56.7937 29.2385 61.5611
|
1q84_ligand_native_291/MCpath35.xyz
ADDED
|
@@ -0,0 +1,116 @@
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|
| 1 |
+
114
|
| 2 |
+
114
|
| 3 |
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S 55.9850 34.3433 62.2025
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 56.1986 34.4428 62.4615
|
| 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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| 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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| 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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S 56.3891 34.3576 62.4320
|
| 43 |
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S 56.4445 34.3332 62.4612
|
| 44 |
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S 56.4545 34.3228 62.4477
|
| 45 |
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|
| 46 |
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|
| 47 |
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S 56.4944 34.5065 62.5952
|
| 48 |
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S 56.4489 34.4631 62.7317
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| 49 |
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S 56.4411 34.4096 62.7506
|
| 50 |
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S 56.4338 34.4549 62.6899
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| 51 |
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S 56.4653 34.4410 62.7102
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| 52 |
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S 56.5054 34.4819 62.7333
|
| 53 |
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S 56.6187 34.4867 62.6736
|
| 54 |
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S 56.6751 34.3868 62.5369
|
| 55 |
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S 56.7436 34.2924 62.4766
|
| 56 |
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S 56.8098 34.2679 62.4846
|
| 57 |
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S 56.8074 34.2413 62.5451
|
| 58 |
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S 56.7781 34.1779 62.5466
|
| 59 |
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S 56.6378 33.9227 62.4990
|
| 60 |
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S 56.5261 33.5078 62.4755
|
| 61 |
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S 56.5689 33.1527 62.3926
|
| 62 |
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S 56.6283 32.9109 62.3697
|
| 63 |
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S 56.7080 32.7088 62.3593
|
| 64 |
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S 56.7380 32.5481 62.3186
|
| 65 |
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S 56.6212 32.4467 62.3434
|
| 66 |
+
S 56.5500 32.4352 62.3329
|
| 67 |
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S 56.5872 32.4607 62.4037
|
| 68 |
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S 56.6247 32.4058 62.5357
|
| 69 |
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S 56.6373 32.3380 62.5633
|
| 70 |
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S 56.7054 32.2459 62.5025
|
| 71 |
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S 56.7292 32.2236 62.4118
|
| 72 |
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S 56.7019 32.2443 62.3850
|
| 73 |
+
S 56.6442 32.3012 62.2486
|
| 74 |
+
S 56.6299 32.3099 62.1304
|
| 75 |
+
S 56.6065 32.2091 62.0782
|
| 76 |
+
S 56.6131 32.1784 62.0254
|
| 77 |
+
S 56.5868 32.2772 62.0273
|
| 78 |
+
S 56.5064 32.2973 62.0892
|
| 79 |
+
S 56.4933 32.2731 62.1626
|
| 80 |
+
S 56.5061 32.2422 62.1729
|
| 81 |
+
S 56.5208 32.1781 62.1913
|
| 82 |
+
S 56.5425 32.1578 62.1293
|
| 83 |
+
S 56.5627 32.1220 62.0932
|
| 84 |
+
S 56.5713 32.0388 62.1048
|
| 85 |
+
S 56.5533 31.9490 62.1222
|
| 86 |
+
S 56.4855 31.7800 62.2310
|
| 87 |
+
S 56.4397 31.6571 62.3587
|
| 88 |
+
S 56.3497 31.5309 62.5552
|
| 89 |
+
S 56.2752 31.4191 62.6056
|
| 90 |
+
S 56.2312 31.3819 62.5832
|
| 91 |
+
S 56.2302 31.3246 62.5087
|
| 92 |
+
S 56.2981 31.2783 62.4388
|
| 93 |
+
S 56.3225 31.2555 62.3824
|
| 94 |
+
S 56.3924 31.2281 62.2657
|
| 95 |
+
S 56.4471 31.2486 62.1331
|
| 96 |
+
S 56.4796 31.2144 62.1206
|
| 97 |
+
S 56.4513 31.1347 62.1290
|
| 98 |
+
S 56.4415 31.1209 62.0730
|
| 99 |
+
S 56.5154 31.0582 62.1165
|
| 100 |
+
S 56.6353 31.0109 62.2894
|
| 101 |
+
S 56.7296 30.9842 62.4146
|
| 102 |
+
S 56.8206 30.9244 62.4790
|
| 103 |
+
S 56.8513 30.8433 62.4495
|
| 104 |
+
S 56.9116 30.7812 62.3800
|
| 105 |
+
S 56.9039 30.7197 62.2533
|
| 106 |
+
S 56.8289 30.7206 62.1379
|
| 107 |
+
S 56.7232 30.7568 62.1054
|
| 108 |
+
S 56.6021 30.7413 62.1700
|
| 109 |
+
S 56.5024 30.6868 62.2628
|
| 110 |
+
S 56.4283 30.6639 62.2150
|
| 111 |
+
S 56.3998 30.5287 62.2135
|
| 112 |
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S 56.3557 30.3387 62.2036
|
| 113 |
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S 56.3007 30.2409 62.2897
|
| 114 |
+
S 56.2771 30.3062 62.3494
|
| 115 |
+
S 56.2882 30.3346 62.3282
|
| 116 |
+
S 56.3147 30.2838 62.3599
|
1q84_ligand_native_291/MCpath36.xyz
ADDED
|
@@ -0,0 +1,124 @@
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|
| 1 |
+
122
|
| 2 |
+
122
|
| 3 |
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S 55.9333 34.5654 61.8600
|
| 4 |
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S 55.9190 34.5133 61.8088
|
| 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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S 55.8066 34.4871 61.8853
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 55.8460 34.5423 61.8173
|
| 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 55.6301 34.5059 61.7738
|
| 19 |
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|
| 20 |
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S 55.6921 34.5209 61.9000
|
| 21 |
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|
| 22 |
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|
| 23 |
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S 55.7190 34.5261 62.1058
|
| 24 |
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|
| 25 |
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|
| 26 |
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S 55.7314 34.6692 62.4153
|
| 27 |
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S 55.6462 34.7348 62.4997
|
| 28 |
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S 55.5652 34.7399 62.6127
|
| 29 |
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S 55.5293 34.6874 62.6135
|
| 30 |
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S 55.5425 34.7376 62.6330
|
| 31 |
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S 55.6344 34.7744 62.6300
|
| 32 |
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S 55.6971 34.7496 62.6405
|
| 33 |
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S 55.7286 34.7462 62.6179
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 55.5876 34.8365 62.5759
|
| 37 |
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S 55.5720 34.6711 62.5463
|
| 38 |
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S 55.6193 34.5184 62.5803
|
| 39 |
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S 55.6428 34.4441 62.5616
|
| 40 |
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S 55.6191 34.3790 62.4905
|
| 41 |
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S 55.5638 34.3426 62.4238
|
| 42 |
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|
| 43 |
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|
| 44 |
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S 55.5135 34.3713 62.4966
|
| 45 |
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S 55.5545 34.4079 62.5038
|
| 46 |
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S 55.5653 34.3810 62.5700
|
| 47 |
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S 55.4542 34.3781 62.6622
|
| 48 |
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S 55.3256 34.3662 62.6678
|
| 49 |
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S 55.2820 34.3007 62.6309
|
| 50 |
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S 55.3054 34.1998 62.6031
|
| 51 |
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S 55.2951 34.0095 62.6543
|
| 52 |
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S 55.3555 33.7501 62.6225
|
| 53 |
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S 55.4774 33.4456 62.6025
|
| 54 |
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S 55.5962 33.1064 62.6142
|
| 55 |
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|
| 56 |
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|
| 57 |
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S 55.8413 32.6617 62.6864
|
| 58 |
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|
| 59 |
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S 56.1139 32.5702 62.7204
|
| 60 |
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S 56.2988 32.5924 62.7005
|
| 61 |
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S 56.4173 32.6011 62.6502
|
| 62 |
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S 56.5526 32.5626 62.6068
|
| 63 |
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S 56.7023 32.4998 62.5904
|
| 64 |
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S 56.7902 32.5127 62.5412
|
| 65 |
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S 56.8615 32.5365 62.4244
|
| 66 |
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S 56.9781 32.5248 62.3288
|
| 67 |
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S 57.1207 32.6075 62.2310
|
| 68 |
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S 57.2671 32.7410 62.2450
|
| 69 |
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S 57.3564 32.8803 62.2343
|
| 70 |
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S 57.4142 33.0316 62.2144
|
| 71 |
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S 57.5003 33.1409 62.2260
|
| 72 |
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S 57.5717 33.1860 62.2521
|
| 73 |
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S 57.5776 33.1814 62.3317
|
| 74 |
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S 57.5833 33.1559 62.5393
|
| 75 |
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S 57.6501 33.1266 62.6871
|
| 76 |
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S 57.7263 33.1689 62.6719
|
| 77 |
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S 57.8660 33.1896 62.6771
|
| 78 |
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S 57.9583 33.1538 62.7077
|
| 79 |
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S 57.9583 33.1049 62.6832
|
| 80 |
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S 57.9904 33.0787 62.6298
|
| 81 |
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S 57.9872 33.1154 62.5818
|
| 82 |
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S 57.9631 33.1608 62.6182
|
| 83 |
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S 57.9336 33.1775 62.6690
|
| 84 |
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S 57.9577 33.1478 62.7062
|
| 85 |
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S 58.1033 33.1740 62.6722
|
| 86 |
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S 58.2507 33.1148 62.5630
|
| 87 |
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S 58.3900 32.9763 62.4880
|
| 88 |
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S 58.5661 32.8032 62.4265
|
| 89 |
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S 58.6854 32.5126 62.3830
|
| 90 |
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S 58.7559 32.2193 62.3406
|
| 91 |
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S 58.8202 32.0137 62.3573
|
| 92 |
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S 58.9290 31.9082 62.4411
|
| 93 |
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S 59.0484 31.8481 62.4994
|
| 94 |
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S 59.0744 31.8485 62.5603
|
| 95 |
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S 59.0957 31.8578 62.5660
|
| 96 |
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S 59.1239 31.8563 62.5981
|
| 97 |
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S 59.1825 31.8626 62.5842
|
| 98 |
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S 59.1815 31.8403 62.5609
|
| 99 |
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S 59.2055 31.8057 62.5731
|
| 100 |
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S 59.2772 31.7770 62.5991
|
| 101 |
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|
| 102 |
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|
| 103 |
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|
| 104 |
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S 59.7941 31.7482 62.3620
|
| 105 |
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|
| 106 |
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S 59.8596 31.7005 62.3291
|
| 107 |
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S 59.8887 31.6676 62.3749
|
| 108 |
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S 59.9546 31.5929 62.4117
|
| 109 |
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S 60.0399 31.5076 62.4581
|
| 110 |
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S 60.1060 31.4200 62.4367
|
| 111 |
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S 60.1141 31.3934 62.3471
|
| 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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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
+
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|
1q84_ligand_native_291/MCpath37.xyz
ADDED
|
@@ -0,0 +1,293 @@
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| 1 |
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291
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| 2 |
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291
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| 274 |
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| 275 |
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| 276 |
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| 277 |
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| 279 |
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| 280 |
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| 281 |
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| 282 |
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| 283 |
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|
| 284 |
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|
| 285 |
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|
| 286 |
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|
| 287 |
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|
| 288 |
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|
| 289 |
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|
| 290 |
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|
| 291 |
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| 292 |
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| 293 |
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|
1q84_ligand_native_291/MCpath38.xyz
ADDED
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 56.0696 35.0241 62.0040
|
| 4 |
+
S 56.0639 34.9772 62.0936
|
| 5 |
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S 56.0727 34.9128 62.1982
|
| 6 |
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S 56.0001 34.8912 62.2947
|
| 7 |
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S 55.9500 34.8947 62.3621
|
| 8 |
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S 55.9474 34.8807 62.4188
|
| 9 |
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S 56.0330 34.8699 62.4863
|
| 10 |
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S 56.1389 34.9346 62.5006
|
| 11 |
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S 56.1989 34.9636 62.4281
|
| 12 |
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S 56.1526 34.9778 62.3946
|
| 13 |
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S 56.0818 34.9710 62.3574
|
| 14 |
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S 56.1676 34.9411 62.3280
|
| 15 |
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S 56.2866 34.8412 62.3000
|
| 16 |
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S 56.3245 34.7239 62.3370
|
| 17 |
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S 56.3181 34.6593 62.3764
|
| 18 |
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S 56.2350 34.5570 62.4258
|
| 19 |
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S 56.2021 34.5115 62.3605
|
| 20 |
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S 56.2986 34.5865 62.3244
|
| 21 |
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S 56.4256 34.6162 62.3160
|
| 22 |
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S 56.4664 34.5883 62.3572
|
| 23 |
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S 56.5180 34.5387 62.3453
|
| 24 |
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S 56.4850 34.4833 62.3468
|
| 25 |
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S 56.4513 34.4771 62.3993
|
| 26 |
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S 56.4070 34.4581 62.3742
|
| 27 |
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S 56.3878 34.4529 62.3584
|
| 28 |
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S 56.3527 34.5080 62.3899
|
| 29 |
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S 56.3477 34.5776 62.4481
|
| 30 |
+
S 56.3298 34.6179 62.4840
|
| 31 |
+
S 56.2621 34.5371 62.5217
|
| 32 |
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S 56.0955 34.4740 62.5854
|
| 33 |
+
S 56.0926 34.4957 62.5984
|
| 34 |
+
S 56.1142 34.4789 62.6026
|
| 35 |
+
S 56.1443 34.3779 62.6704
|
| 36 |
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S 56.2311 34.3256 62.7234
|
| 37 |
+
S 56.3731 34.2455 62.7132
|
| 38 |
+
S 56.4605 34.0754 62.6153
|
| 39 |
+
S 56.4936 33.7826 62.5301
|
| 40 |
+
S 56.5171 33.5029 62.3783
|
| 41 |
+
S 56.5139 33.2095 62.3059
|
| 42 |
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S 56.5486 33.0251 62.2265
|
| 43 |
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S 56.5764 32.8849 62.1345
|
| 44 |
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S 56.5986 32.8173 62.1225
|
| 45 |
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S 56.5810 32.7879 62.1893
|
| 46 |
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S 56.4628 32.8230 62.2741
|
| 47 |
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S 56.3845 32.8709 62.3094
|
| 48 |
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S 56.3865 32.9305 62.2737
|
| 49 |
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S 56.4218 32.9471 62.1994
|
| 50 |
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S 56.4156 32.9548 62.2073
|
| 51 |
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S 56.4115 32.9443 62.2505
|
| 52 |
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S 56.4341 32.9489 62.2262
|
| 53 |
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S 56.4557 32.9313 62.1714
|
| 54 |
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S 56.3969 32.9117 62.1016
|
| 55 |
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S 56.3557 32.9238 62.0145
|
| 56 |
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S 56.4258 32.9271 61.9940
|
| 57 |
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S 56.5846 32.9218 62.0681
|
| 58 |
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S 56.6873 32.8717 62.1553
|
| 59 |
+
S 56.7058 32.8115 62.1648
|
| 60 |
+
S 56.7135 32.7864 62.2101
|
| 61 |
+
S 56.7221 32.7333 62.2981
|
| 62 |
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S 56.6580 32.6796 62.3981
|
| 63 |
+
S 56.5321 32.6041 62.4349
|
| 64 |
+
S 56.3877 32.5401 62.4682
|
| 65 |
+
S 56.2701 32.3739 62.5005
|
| 66 |
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S 56.2928 32.2111 62.4876
|
| 67 |
+
S 56.3839 32.1523 62.4978
|
| 68 |
+
S 56.4572 32.1239 62.4635
|
| 69 |
+
S 56.4393 32.1197 62.4837
|
| 70 |
+
S 56.4261 32.1197 62.5054
|
| 71 |
+
S 56.4303 32.1505 62.5280
|
| 72 |
+
S 56.3701 32.2089 62.5436
|
| 73 |
+
S 56.3097 32.1804 62.5461
|
| 74 |
+
S 56.2537 32.2150 62.5778
|
| 75 |
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S 56.3545 32.2007 62.5214
|
| 76 |
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S 56.3641 32.1696 62.5410
|
| 77 |
+
S 56.3541 32.0495 62.6217
|
| 78 |
+
S 56.3534 31.9175 62.6458
|
| 79 |
+
S 56.3997 31.8582 62.6356
|
| 80 |
+
S 56.3662 31.8332 62.5424
|
| 81 |
+
S 56.3688 31.7865 62.4380
|
| 82 |
+
S 56.4204 31.6835 62.3373
|
| 83 |
+
S 56.4989 31.5586 62.2942
|
| 84 |
+
S 56.6361 31.5193 62.2424
|
| 85 |
+
S 56.6846 31.4200 62.2180
|
| 86 |
+
S 56.6464 31.3327 62.2120
|
| 87 |
+
S 56.5685 31.2497 62.1666
|
| 88 |
+
S 56.4918 31.2287 62.1661
|
| 89 |
+
S 56.3952 31.2099 62.2629
|
| 90 |
+
S 56.3071 31.1680 62.3234
|
| 91 |
+
S 56.2179 31.1169 62.3755
|
| 92 |
+
S 56.1633 31.0873 62.4109
|
| 93 |
+
S 56.0745 30.9912 62.4387
|
| 94 |
+
S 56.0681 30.8640 62.4157
|
| 95 |
+
S 56.1063 30.8109 62.4127
|
| 96 |
+
S 56.1050 30.7472 62.3454
|
| 97 |
+
S 56.1255 30.6916 62.3451
|
| 98 |
+
S 56.2012 30.5625 62.3601
|
| 99 |
+
S 56.2486 30.4284 62.2988
|
| 100 |
+
S 56.2394 30.3223 62.2783
|
| 101 |
+
S 56.1876 30.2997 62.2557
|
| 102 |
+
S 56.2166 30.2859 62.2370
|
| 103 |
+
S 56.2015 30.3047 62.2385
|
| 104 |
+
S 56.1369 30.3107 62.2646
|
| 105 |
+
S 56.1088 30.2958 62.2953
|
| 106 |
+
S 56.1636 30.3094 62.2111
|
| 107 |
+
S 56.2388 30.2758 62.1683
|
| 108 |
+
S 56.3298 30.2973 62.2104
|
| 109 |
+
S 56.4137 30.3170 62.2785
|
| 110 |
+
S 56.4629 30.2765 62.3129
|
1q84_ligand_native_291/MCpath39.xyz
ADDED
|
@@ -0,0 +1,106 @@
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|
| 1 |
+
104
|
| 2 |
+
104
|
| 3 |
+
S 55.9904 34.7423 62.1115
|
| 4 |
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S 55.9543 34.7589 62.1401
|
| 5 |
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S 55.8561 34.8043 62.1743
|
| 6 |
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S 55.7724 34.7987 62.1525
|
| 7 |
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S 55.8181 34.7666 62.1200
|
| 8 |
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S 55.8848 34.7465 62.1273
|
| 9 |
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S 55.9657 34.7137 62.1570
|
| 10 |
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S 55.9681 34.6679 62.1441
|
| 11 |
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S 55.9296 34.5696 62.1653
|
| 12 |
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S 55.9109 34.5117 62.1332
|
| 13 |
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S 55.8652 34.5302 62.0860
|
| 14 |
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S 55.8093 34.5436 62.0750
|
| 15 |
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S 55.7823 34.5359 62.1386
|
| 16 |
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S 55.7508 34.5816 62.0978
|
| 17 |
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S 55.7465 34.6363 62.0398
|
| 18 |
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S 55.6939 34.6060 62.1421
|
| 19 |
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S 55.6990 34.5599 62.2761
|
| 20 |
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S 55.6975 34.5145 62.3385
|
| 21 |
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S 55.6644 34.4484 62.3585
|
| 22 |
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S 55.6429 34.4278 62.2628
|
| 23 |
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S 55.5460 34.4162 62.2681
|
| 24 |
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S 55.5280 34.4764 62.2559
|
| 25 |
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S 55.4933 34.5467 62.3023
|
| 26 |
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S 55.4778 34.6537 62.3394
|
| 27 |
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S 55.5263 34.6407 62.3734
|
| 28 |
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S 55.5526 34.6126 62.3745
|
| 29 |
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S 55.6181 34.6331 62.3716
|
| 30 |
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S 55.6543 34.6850 62.4081
|
| 31 |
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S 55.6245 34.7253 62.4848
|
| 32 |
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S 55.5860 34.7686 62.5407
|
| 33 |
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S 55.5400 34.7862 62.5649
|
| 34 |
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S 55.4789 34.7209 62.5994
|
| 35 |
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S 55.4704 34.5954 62.6654
|
| 36 |
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S 55.5136 34.4700 62.7684
|
| 37 |
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S 55.4948 34.3445 62.7983
|
| 38 |
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S 55.4732 34.2142 62.8678
|
| 39 |
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S 55.4872 34.1099 62.9958
|
| 40 |
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S 55.5633 34.0799 63.0734
|
| 41 |
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S 55.6470 34.0101 63.0973
|
| 42 |
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S 55.6399 33.8691 62.9889
|
| 43 |
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S 55.5802 33.7492 62.9165
|
| 44 |
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S 55.6130 33.5094 62.7995
|
| 45 |
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S 55.6783 33.2069 62.6887
|
| 46 |
+
S 55.7117 32.9995 62.5272
|
| 47 |
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S 55.6964 32.9161 62.4275
|
| 48 |
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S 55.6999 32.9364 62.3996
|
| 49 |
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S 55.7655 32.9676 62.3566
|
| 50 |
+
S 55.8281 32.9553 62.3174
|
| 51 |
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S 55.8807 32.9353 62.3280
|
| 52 |
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S 55.9192 32.8852 62.2554
|
| 53 |
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S 55.9441 32.8779 62.2869
|
| 54 |
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S 55.9838 32.8658 62.3697
|
| 55 |
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S 56.0475 32.8421 62.4613
|
| 56 |
+
S 56.1061 32.8078 62.5193
|
| 57 |
+
S 56.1368 32.8459 62.4726
|
| 58 |
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S 56.2654 32.8816 62.4043
|
| 59 |
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S 56.4229 32.9746 62.3907
|
| 60 |
+
S 56.5242 33.1057 62.4195
|
| 61 |
+
S 56.6096 33.1498 62.5131
|
| 62 |
+
S 56.6449 33.1085 62.5773
|
| 63 |
+
S 56.6679 33.0046 62.5510
|
| 64 |
+
S 56.7100 32.9370 62.4734
|
| 65 |
+
S 56.7061 32.8319 62.4369
|
| 66 |
+
S 56.6675 32.7095 62.4339
|
| 67 |
+
S 56.7003 32.5887 62.4373
|
| 68 |
+
S 56.7223 32.4378 62.4661
|
| 69 |
+
S 56.7768 32.3275 62.5639
|
| 70 |
+
S 56.8297 32.2698 62.6266
|
| 71 |
+
S 56.8486 32.2446 62.5862
|
| 72 |
+
S 56.8442 32.2080 62.5223
|
| 73 |
+
S 56.8673 32.0919 62.4835
|
| 74 |
+
S 56.8846 31.9464 62.5479
|
| 75 |
+
S 56.9179 31.8238 62.6177
|
| 76 |
+
S 56.8746 31.7108 62.7032
|
| 77 |
+
S 56.8035 31.5891 62.7303
|
| 78 |
+
S 56.7763 31.5555 62.7743
|
| 79 |
+
S 56.6951 31.5302 62.7619
|
| 80 |
+
S 56.6454 31.5383 62.7063
|
| 81 |
+
S 56.5910 31.6201 62.6943
|
| 82 |
+
S 56.5954 31.6600 62.6412
|
| 83 |
+
S 56.5369 31.6063 62.5154
|
| 84 |
+
S 56.4453 31.5950 62.4088
|
| 85 |
+
S 56.3667 31.6762 62.3936
|
| 86 |
+
S 56.3227 31.7435 62.3935
|
| 87 |
+
S 56.2992 31.7438 62.4061
|
| 88 |
+
S 56.3082 31.7315 62.4743
|
| 89 |
+
S 56.3486 31.7544 62.4789
|
| 90 |
+
S 56.3761 31.7756 62.5628
|
| 91 |
+
S 56.3569 31.7884 62.6056
|
| 92 |
+
S 56.3473 31.7232 62.6126
|
| 93 |
+
S 56.3818 31.5942 62.5332
|
| 94 |
+
S 56.4172 31.4611 62.5260
|
| 95 |
+
S 56.4388 31.4061 62.4827
|
| 96 |
+
S 56.4695 31.3613 62.4260
|
| 97 |
+
S 56.5122 31.3464 62.3675
|
| 98 |
+
S 56.5353 31.2736 62.3364
|
| 99 |
+
S 56.5794 31.1987 62.3435
|
| 100 |
+
S 56.6420 31.0731 62.3659
|
| 101 |
+
S 56.6787 30.9453 62.3643
|
| 102 |
+
S 56.6940 30.8165 62.3094
|
| 103 |
+
S 56.7201 30.6441 62.3090
|
| 104 |
+
S 56.7081 30.5096 62.3703
|
| 105 |
+
S 56.7574 30.3552 62.4172
|
| 106 |
+
S 56.7969 30.2458 62.3999
|
1q84_ligand_native_291/MCpath4.xyz
ADDED
|
@@ -0,0 +1,140 @@
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|
| 1 |
+
138
|
| 2 |
+
138
|
| 3 |
+
S 55.7864 34.5821 62.1041
|
| 4 |
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S 55.7504 34.6095 62.1206
|
| 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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S 55.7585 34.5719 62.1598
|
| 10 |
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|
| 11 |
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|
| 12 |
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S 55.8512 34.4842 62.5249
|
| 13 |
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S 55.7576 34.4622 62.5499
|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 55.3290 34.6214 62.1818
|
| 24 |
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S 55.3909 34.6206 62.1905
|
| 25 |
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|
| 26 |
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S 55.4183 34.6450 62.1463
|
| 27 |
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S 55.4104 34.6526 62.1716
|
| 28 |
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S 55.3990 34.6118 62.2160
|
| 29 |
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S 55.3722 34.5244 62.2525
|
| 30 |
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|
| 31 |
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S 55.3150 34.4489 62.2591
|
| 32 |
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S 55.2848 34.4511 62.2627
|
| 33 |
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S 55.2949 34.5081 62.3384
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 55.5106 34.5983 62.2959
|
| 38 |
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S 55.5346 34.5288 62.2761
|
| 39 |
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S 55.5621 34.4218 62.2459
|
| 40 |
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S 55.5488 34.4538 62.2946
|
| 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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S 55.5974 34.6192 62.4535
|
| 47 |
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S 55.6662 34.6263 62.3915
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| 48 |
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S 55.6993 34.5935 62.3626
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| 49 |
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S 55.7289 34.5930 62.3170
|
| 50 |
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S 55.6702 34.5978 62.2173
|
| 51 |
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S 55.5373 34.6226 62.2301
|
| 52 |
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S 55.4191 34.6345 62.2317
|
| 53 |
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S 55.3586 34.6217 62.2453
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| 54 |
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S 55.3494 34.5835 62.3417
|
| 55 |
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S 55.4629 34.5186 62.4673
|
| 56 |
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S 55.5751 34.4254 62.5708
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| 57 |
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S 55.6354 34.3276 62.5224
|
| 58 |
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S 55.6115 34.2599 62.4629
|
| 59 |
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S 55.5633 34.2667 62.4134
|
| 60 |
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S 55.5699 34.3348 62.4604
|
| 61 |
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S 55.5845 34.4112 62.4652
|
| 62 |
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S 55.5599 34.4746 62.3904
|
| 63 |
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S 55.5730 34.4666 62.3586
|
| 64 |
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S 55.5949 34.3979 62.3999
|
| 65 |
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S 55.5962 34.3373 62.4505
|
| 66 |
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S 55.5703 34.2274 62.4679
|
| 67 |
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S 55.4829 33.9640 62.4177
|
| 68 |
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S 55.5210 33.5160 62.4563
|
| 69 |
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S 55.5733 33.0234 62.4708
|
| 70 |
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S 55.6233 32.5733 62.4523
|
| 71 |
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S 55.7507 32.3079 62.4050
|
| 72 |
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S 55.8334 32.1832 62.4053
|
| 73 |
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S 55.8613 32.1973 62.4534
|
| 74 |
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S 55.8566 32.3139 62.4960
|
| 75 |
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S 55.8894 32.3565 62.5648
|
| 76 |
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S 55.9370 32.3493 62.5345
|
| 77 |
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S 55.8996 32.3125 62.4864
|
| 78 |
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S 55.8930 32.3071 62.4081
|
| 79 |
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S 55.9090 32.2556 62.3189
|
| 80 |
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S 55.9242 32.2021 62.2216
|
| 81 |
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S 55.9733 32.2511 62.1565
|
| 82 |
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S 56.0365 32.3756 61.9965
|
| 83 |
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S 56.2011 32.4752 61.8643
|
| 84 |
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S 56.2668 32.4986 61.7730
|
| 85 |
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S 56.3958 32.4821 61.6825
|
| 86 |
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S 56.5039 32.4704 61.5880
|
| 87 |
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S 56.5442 32.5589 61.4217
|
| 88 |
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S 56.5555 32.6022 61.2778
|
| 89 |
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S 56.6174 32.6034 61.1993
|
| 90 |
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S 56.6792 32.5421 61.0581
|
| 91 |
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S 56.6149 32.5246 60.9165
|
| 92 |
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S 56.4393 32.6179 60.8002
|
| 93 |
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S 56.3703 32.7589 60.7486
|
| 94 |
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S 56.3505 32.8655 60.8050
|
| 95 |
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S 56.3412 32.9408 60.9145
|
| 96 |
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S 56.3076 32.9333 61.0585
|
| 97 |
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S 56.3002 32.8289 61.1616
|
| 98 |
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S 56.3860 32.6882 61.2224
|
| 99 |
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S 56.4950 32.5900 61.3060
|
| 100 |
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S 56.5560 32.4809 61.4543
|
| 101 |
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S 56.6678 32.4066 61.4628
|
| 102 |
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S 56.8118 32.3903 61.4451
|
| 103 |
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S 56.8718 32.4335 61.4721
|
| 104 |
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S 56.9111 32.5008 61.5485
|
| 105 |
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S 57.0397 32.5344 61.5746
|
| 106 |
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S 57.2403 32.5677 61.5875
|
| 107 |
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S 57.3661 32.6720 61.6167
|
| 108 |
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S 57.4603 32.7269 61.6928
|
| 109 |
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S 57.5173 32.7552 61.8032
|
| 110 |
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S 57.6869 32.8177 61.9260
|
| 111 |
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S 57.8689 32.8490 62.0745
|
| 112 |
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S 57.8960 32.7839 62.3272
|
| 113 |
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S 57.8410 32.7848 62.4576
|
| 114 |
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S 57.8273 32.8008 62.6181
|
| 115 |
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S 57.8751 32.8477 62.7540
|
| 116 |
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S 57.8533 32.9494 62.8923
|
| 117 |
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S 57.8355 33.0278 63.0629
|
| 118 |
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S 57.8548 32.9770 63.1274
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| 119 |
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S 57.8172 32.9425 63.1517
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| 120 |
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S 57.8185 32.9994 63.1919
|
| 121 |
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S 57.8719 33.0446 63.2026
|
| 122 |
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S 57.9551 33.0095 63.1645
|
| 123 |
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S 57.9311 32.9538 63.1123
|
| 124 |
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S 57.8924 32.8568 63.0262
|
| 125 |
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S 57.7944 32.7872 62.9796
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| 126 |
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S 57.7054 32.7305 62.9192
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| 127 |
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S 57.7192 32.6878 62.8695
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| 128 |
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S 57.7274 32.6832 62.7983
|
| 129 |
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S 57.7765 32.6868 62.7446
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| 130 |
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S 57.8213 32.6898 62.7822
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| 131 |
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S 57.8352 32.7071 62.7885
|
| 132 |
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S 57.8428 32.6547 62.8079
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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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S 57.7537 31.9393 62.6707
|
| 138 |
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| 139 |
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S 57.7919 31.4472 62.5087
|
| 140 |
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S 57.8595 31.2337 62.4634
|
1q84_ligand_native_291/MCpath40.xyz
ADDED
|
@@ -0,0 +1,356 @@
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|
| 1 |
+
354
|
| 2 |
+
354
|
| 3 |
+
S 55.9051 34.4336 62.0180
|
| 4 |
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S 55.8628 34.4453 62.0276
|
| 5 |
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S 55.8695 34.4696 62.0534
|
| 6 |
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S 55.9207 34.4788 62.1191
|
| 7 |
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S 55.9257 34.4619 62.1689
|
| 8 |
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S 55.8831 34.4505 62.1932
|
| 9 |
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S 55.8279 34.4196 62.1514
|
| 10 |
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S 55.7546 34.3942 62.1098
|
| 11 |
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S 55.7485 34.4337 62.0599
|
| 12 |
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S 55.7661 34.4886 62.0526
|
| 13 |
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S 55.7864 34.5273 62.1328
|
| 14 |
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S 55.7777 34.5625 62.2182
|
| 15 |
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S 55.6999 34.4861 62.2849
|
| 16 |
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S 55.7485 34.4911 62.3012
|
| 17 |
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S 55.6919 34.4637 62.2300
|
| 18 |
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S 55.6611 34.4345 62.2276
|
| 19 |
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S 55.6397 34.4918 62.1920
|
| 20 |
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S 55.5647 34.5721 62.2170
|
| 21 |
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S 55.4728 34.5929 62.3070
|
| 22 |
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S 55.4179 34.5947 62.3673
|
| 23 |
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S 55.4222 34.6291 62.4012
|
| 24 |
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S 55.4981 34.6594 62.4702
|
| 25 |
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S 55.5235 34.7036 62.5427
|
| 26 |
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S 55.5919 34.7802 62.6194
|
| 27 |
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S 55.6300 34.7594 62.6159
|
| 28 |
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S 55.6390 34.7306 62.6170
|
| 29 |
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S 55.6418 34.6151 62.5586
|
| 30 |
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S 55.6945 34.5019 62.5002
|
| 31 |
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S 55.7882 34.4441 62.5221
|
| 32 |
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S 55.8777 34.4611 62.5071
|
| 33 |
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S 55.8627 34.4610 62.4831
|
| 34 |
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S 55.8557 34.4722 62.4555
|
| 35 |
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S 55.7766 34.5148 62.3777
|
| 36 |
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S 55.6891 34.5452 62.3080
|
| 37 |
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+
S 56.5808 30.0857 61.0247
|
| 353 |
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S 56.6668 30.0254 61.0486
|
| 354 |
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S 56.7376 30.0509 61.0742
|
| 355 |
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S 56.8395 30.1088 61.0493
|
| 356 |
+
S 56.9428 30.0937 61.0857
|
1q84_ligand_native_291/MCpath41.xyz
ADDED
|
@@ -0,0 +1,143 @@
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| 1 |
+
141
|
| 2 |
+
141
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 55.6740 33.2824 61.0536
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 55.8257 33.2839 61.2209
|
| 37 |
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S 55.8354 33.3541 61.3305
|
| 38 |
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|
| 39 |
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S 55.6732 33.2457 61.3524
|
| 40 |
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S 55.6211 33.1649 61.3862
|
| 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 56.2446 32.8232 61.4352
|
| 50 |
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S 56.3894 32.7580 61.4816
|
| 51 |
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S 56.4913 32.6429 61.4933
|
| 52 |
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S 56.6537 32.5053 61.4760
|
| 53 |
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S 56.7100 32.3804 61.5708
|
| 54 |
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| 55 |
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S 56.9385 32.1132 61.7175
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| 56 |
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S 56.9354 32.0449 61.8537
|
| 57 |
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S 56.8770 32.0288 61.8875
|
| 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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S 56.8036 32.1421 61.7147
|
| 64 |
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S 56.8058 32.0497 61.7783
|
| 65 |
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S 56.8353 31.8931 61.8850
|
| 66 |
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S 56.8971 31.7306 61.8606
|
| 67 |
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S 56.9331 31.6198 61.7992
|
| 68 |
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|
| 69 |
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S 56.8715 31.5096 61.7524
|
| 70 |
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S 56.8108 31.4734 61.6776
|
| 71 |
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S 56.7219 31.4469 61.5469
|
| 72 |
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| 73 |
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S 56.5054 31.5082 61.4774
|
| 74 |
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| 75 |
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| 76 |
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S 56.4019 31.5299 61.3548
|
| 77 |
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S 56.4054 31.5451 61.3041
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| 78 |
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S 56.4090 31.5027 61.2095
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| 79 |
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S 56.4021 31.4658 61.2006
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| 80 |
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S 56.4235 31.3967 61.1855
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| 81 |
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| 82 |
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| 83 |
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S 56.6951 31.3070 61.1692
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| 84 |
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S 56.7198 31.3040 61.0416
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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S 56.4730 31.8403 60.3377
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| 94 |
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S 56.4590 31.8053 60.3410
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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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| 107 |
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| 108 |
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| 111 |
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| 113 |
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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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| 131 |
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| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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| 141 |
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| 142 |
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S 56.6003 28.4248 60.6765
|
| 143 |
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S 56.6321 28.1926 60.6421
|
1q84_ligand_native_291/MCpath42.xyz
ADDED
|
@@ -0,0 +1,177 @@
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|
| 1 |
+
175
|
| 2 |
+
175
|
| 3 |
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S 55.7572 34.7676 61.7699
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 11 |
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| 12 |
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| 13 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 55.6530 34.5400 61.7171
|
| 21 |
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S 55.6890 34.4986 61.6945
|
| 22 |
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S 55.7626 34.4733 61.7064
|
| 23 |
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S 55.6955 34.4860 61.6968
|
| 24 |
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S 55.6749 34.5106 61.6625
|
| 25 |
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S 55.6792 34.5013 61.6712
|
| 26 |
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S 55.6563 34.5053 61.6966
|
| 27 |
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S 55.7222 34.4790 61.6989
|
| 28 |
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S 55.7794 34.3567 61.6519
|
| 29 |
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S 55.8035 34.1774 61.6231
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| 30 |
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S 55.7445 33.9942 61.5941
|
| 31 |
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S 55.6991 33.8591 61.6194
|
| 32 |
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S 55.7016 33.8117 61.6673
|
| 33 |
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S 55.6900 33.8642 61.7030
|
| 34 |
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S 55.7238 33.9080 61.6200
|
| 35 |
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S 55.7256 33.8497 61.5385
|
| 36 |
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S 55.7157 33.7565 61.5071
|
| 37 |
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S 55.7431 33.6637 61.5358
|
| 38 |
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S 55.7703 33.4979 61.5442
|
| 39 |
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S 55.7380 33.2621 61.5334
|
| 40 |
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S 55.7705 33.1290 61.4795
|
| 41 |
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S 55.8154 33.0438 61.4382
|
| 42 |
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S 55.8872 32.9928 61.3625
|
| 43 |
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S 55.8641 32.9687 61.3592
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| 44 |
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S 55.8357 32.9638 61.3914
|
| 45 |
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S 55.8310 32.9171 61.4652
|
| 46 |
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S 55.8534 32.9474 61.5508
|
| 47 |
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S 55.8614 32.9540 61.7116
|
| 48 |
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S 55.9339 32.9493 61.7800
|
| 49 |
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S 55.8899 32.8953 61.8759
|
| 50 |
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S 55.8971 32.7833 61.9157
|
| 51 |
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S 55.9264 32.6513 61.8381
|
| 52 |
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S 56.0176 32.5668 61.7484
|
| 53 |
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S 56.1296 32.5599 61.7620
|
| 54 |
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S 56.1979 32.5379 61.8146
|
| 55 |
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|
| 56 |
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| 57 |
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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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| 81 |
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| 83 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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|
| 92 |
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| 93 |
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| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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|
| 98 |
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| 99 |
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| 100 |
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S 56.6975 34.4437 63.2835
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| 101 |
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S 56.7823 34.4232 63.2436
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| 102 |
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S 56.7736 34.3343 63.2137
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| 103 |
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S 56.7773 34.2864 63.2555
|
| 104 |
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S 56.7802 34.2260 63.3082
|
| 105 |
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S 56.7748 34.2709 63.4011
|
| 106 |
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S 56.7681 34.3599 63.5349
|
| 107 |
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|
| 108 |
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S 56.7640 34.4898 63.6712
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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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| 124 |
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|
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|
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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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|
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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S 59.4600 33.0505 62.8284
|
| 148 |
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S 59.5796 32.7805 62.7562
|
| 149 |
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S 59.6802 32.5559 62.6511
|
| 150 |
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|
| 151 |
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|
| 152 |
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S 59.4440 32.4505 62.3952
|
| 153 |
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|
| 154 |
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S 59.2743 32.5284 62.2118
|
| 155 |
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|
| 156 |
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|
| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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|
| 165 |
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|
| 166 |
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|
| 167 |
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|
| 168 |
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|
| 169 |
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|
| 170 |
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|
| 171 |
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|
| 172 |
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|
| 173 |
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|
| 174 |
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|
| 175 |
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|
| 176 |
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|
| 177 |
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|
1q84_ligand_native_291/MCpath43.xyz
ADDED
|
@@ -0,0 +1,114 @@
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|
| 1 |
+
112
|
| 2 |
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112
|
| 3 |
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|
| 4 |
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|
| 8 |
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|
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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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|
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|
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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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S 56.3571 33.1331 61.2871
|
| 39 |
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S 56.2619 33.0564 61.3444
|
| 40 |
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S 56.1738 32.9280 61.4095
|
| 41 |
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S 56.0759 32.8163 61.4224
|
| 42 |
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S 56.0644 32.7526 61.4059
|
| 43 |
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S 56.0736 32.7423 61.3474
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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S 56.4224 31.9225 61.2603
|
| 51 |
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|
| 52 |
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|
| 53 |
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S 56.4088 31.8511 61.3874
|
| 54 |
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S 56.3200 31.8205 61.3733
|
| 55 |
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S 56.3512 31.8519 61.3507
|
| 56 |
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S 56.2676 31.9538 61.3649
|
| 57 |
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S 56.3165 31.9832 61.4958
|
| 58 |
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S 56.3372 32.0373 61.6165
|
| 59 |
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S 56.3607 32.0715 61.7159
|
| 60 |
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S 56.3737 32.0539 61.8277
|
| 61 |
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S 56.3624 32.0054 61.9126
|
| 62 |
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S 56.3198 32.0364 61.9153
|
| 63 |
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S 56.2449 32.0367 61.8747
|
| 64 |
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S 56.3127 32.0131 61.8763
|
| 65 |
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S 56.3426 32.0177 61.9099
|
| 66 |
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S 56.3960 32.0598 61.9006
|
| 67 |
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S 56.4902 31.9882 61.9402
|
| 68 |
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S 56.5493 31.8630 61.9665
|
| 69 |
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S 56.5751 31.6331 61.9246
|
| 70 |
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S 56.5676 31.4118 61.8593
|
| 71 |
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S 56.5515 31.2303 61.7247
|
| 72 |
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S 56.5701 31.1097 61.6142
|
| 73 |
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S 56.5426 31.0237 61.5652
|
| 74 |
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S 56.5080 31.0213 61.6645
|
| 75 |
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S 56.5053 31.0058 61.6569
|
| 76 |
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S 56.4703 31.0053 61.6054
|
| 77 |
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S 56.4225 31.0027 61.6141
|
| 78 |
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S 56.3115 30.9918 61.6544
|
| 79 |
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S 56.3233 31.0019 61.6295
|
| 80 |
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S 56.3574 31.0175 61.6326
|
| 81 |
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S 56.3780 30.9443 61.5995
|
| 82 |
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S 56.4275 30.8511 61.5345
|
| 83 |
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S 56.5136 30.7467 61.4759
|
| 84 |
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S 56.5841 30.6732 61.4520
|
| 85 |
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S 56.6743 30.7042 61.4472
|
| 86 |
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S 56.7590 30.7464 61.3321
|
| 87 |
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S 56.7688 30.6987 61.2689
|
| 88 |
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S 56.7395 30.5722 61.2953
|
| 89 |
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S 56.7362 30.4445 61.2756
|
| 90 |
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S 56.6381 30.3116 61.2785
|
| 91 |
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S 56.4841 30.2404 61.3419
|
| 92 |
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S 56.3096 30.2396 61.3550
|
| 93 |
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S 56.1643 30.2843 61.3652
|
| 94 |
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S 56.0474 30.3203 61.3984
|
| 95 |
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S 56.0299 30.2996 61.3942
|
| 96 |
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S 56.0867 30.2460 61.3227
|
| 97 |
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S 56.1034 30.1914 61.2070
|
| 98 |
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S 56.0378 30.1467 61.0967
|
| 99 |
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S 56.0032 30.0897 61.0425
|
| 100 |
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S 55.9862 29.9794 61.0317
|
| 101 |
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S 56.0286 29.9025 61.0824
|
| 102 |
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S 56.0903 29.8433 61.1024
|
| 103 |
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S 56.1328 29.7708 61.1263
|
| 104 |
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S 56.1708 29.7435 61.1494
|
| 105 |
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S 56.1785 29.7522 61.1870
|
| 106 |
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|
| 107 |
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|
| 108 |
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S 56.0828 29.4354 61.0554
|
| 109 |
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S 56.1324 29.2635 61.0449
|
| 110 |
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S 56.1804 29.3170 61.0616
|
| 111 |
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S 56.1842 29.3226 61.1238
|
| 112 |
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S 56.2611 29.2978 61.2382
|
| 113 |
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S 56.3617 29.3168 61.3156
|
| 114 |
+
S 56.4490 29.2995 61.3256
|
1q84_ligand_native_291/MCpath44.xyz
ADDED
|
@@ -0,0 +1,176 @@
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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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|
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|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
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|
| 1 |
+
174
|
| 2 |
+
174
|
| 3 |
+
S 55.8532 34.5675 61.8139
|
| 4 |
+
S 55.8388 34.5889 61.8289
|
| 5 |
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S 55.8821 34.5513 61.8608
|
| 6 |
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S 55.9209 34.5315 61.8622
|
| 7 |
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S 55.9811 34.5653 61.8092
|
| 8 |
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S 56.0610 34.6130 61.7896
|
| 9 |
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S 56.1761 34.6941 61.7637
|
| 10 |
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S 56.1810 34.7271 61.7373
|
| 11 |
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S 56.1294 34.6898 61.7349
|
| 12 |
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S 56.1720 34.6294 61.7379
|
| 13 |
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S 56.1933 34.5963 61.7579
|
| 14 |
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S 56.1953 34.5669 61.7709
|
| 15 |
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S 56.2591 34.4689 61.7967
|
| 16 |
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S 56.3322 34.4437 61.8075
|
| 17 |
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S 56.4061 34.4359 61.8495
|
| 18 |
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S 56.4413 34.4219 61.8790
|
| 19 |
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S 56.4611 34.3860 61.8851
|
| 20 |
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S 56.4848 34.3189 61.8316
|
| 21 |
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S 56.4520 34.1615 61.7631
|
| 22 |
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S 56.4506 33.9878 61.7066
|
| 23 |
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S 56.4478 33.8240 61.5483
|
| 24 |
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S 56.3207 33.6403 61.3931
|
| 25 |
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S 56.2806 33.5460 61.3278
|
| 26 |
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S 56.2748 33.4592 61.2792
|
| 27 |
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S 56.2248 33.4234 61.3253
|
| 28 |
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S 56.2142 33.3720 61.3332
|
| 29 |
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S 56.1677 33.2970 61.3664
|
| 30 |
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S 56.1324 33.3319 61.3707
|
| 31 |
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S 56.1682 33.2952 61.4229
|
| 32 |
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S 56.2699 33.2185 61.5456
|
| 33 |
+
S 56.4206 33.2468 61.6080
|
| 34 |
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S 56.4759 33.2673 61.6838
|
| 35 |
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S 56.4440 33.2509 61.6861
|
| 36 |
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S 56.3286 33.1594 61.7061
|
| 37 |
+
S 56.2382 33.0871 61.7386
|
| 38 |
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S 56.2191 33.0865 61.6296
|
| 39 |
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S 56.2081 33.0507 61.5487
|
| 40 |
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S 56.2712 32.9708 61.4642
|
| 41 |
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S 56.2936 32.9196 61.4766
|
| 42 |
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S 56.3433 32.8990 61.4839
|
| 43 |
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S 56.3999 32.8251 61.4873
|
| 44 |
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S 56.4989 32.8375 61.4845
|
| 45 |
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S 56.5301 32.8180 61.5296
|
| 46 |
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S 56.4925 32.7061 61.5783
|
| 47 |
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S 56.5224 32.6025 61.6472
|
| 48 |
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S 56.5823 32.4844 61.6211
|
| 49 |
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S 56.6103 32.3248 61.5210
|
| 50 |
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S 56.6835 32.1601 61.4253
|
| 51 |
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S 56.8006 32.1409 61.2800
|
| 52 |
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S 56.8526 32.1382 61.1888
|
| 53 |
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S 56.8530 32.0889 61.1945
|
| 54 |
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S 56.7669 32.0463 61.1506
|
| 55 |
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S 56.6367 31.9633 61.2123
|
| 56 |
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S 56.5237 31.8407 61.2723
|
| 57 |
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S 56.4970 31.7354 61.2779
|
| 58 |
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S 56.4002 31.6644 61.3387
|
| 59 |
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S 56.2864 31.6040 61.3567
|
| 60 |
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S 56.2508 31.5378 61.4012
|
| 61 |
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S 56.2573 31.4605 61.4979
|
| 62 |
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S 56.3304 31.4259 61.6017
|
| 63 |
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S 56.4035 31.4093 61.6320
|
| 64 |
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S 56.4683 31.4258 61.6382
|
| 65 |
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S 56.4902 31.4716 61.5740
|
| 66 |
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S 56.5217 31.4710 61.5543
|
| 67 |
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S 56.5430 31.4286 61.5359
|
| 68 |
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S 56.6150 31.4331 61.5939
|
| 69 |
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S 56.6629 31.3991 61.6109
|
| 70 |
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S 56.5927 31.3095 61.6482
|
| 71 |
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S 56.5344 31.2138 61.6493
|
| 72 |
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S 56.3962 31.1081 61.5867
|
| 73 |
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S 56.4054 31.0337 61.5234
|
| 74 |
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S 56.4342 31.0042 61.4612
|
| 75 |
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S 56.4438 30.9640 61.4251
|
| 76 |
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S 56.4140 30.9095 61.4674
|
| 77 |
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S 56.3702 30.8028 61.5271
|
| 78 |
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S 56.4061 30.6966 61.6408
|
| 79 |
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S 56.5200 30.5796 61.7236
|
| 80 |
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S 56.5369 30.4986 61.6966
|
| 81 |
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S 56.5119 30.4500 61.6115
|
| 82 |
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S 56.4666 30.3587 61.4443
|
| 83 |
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S 56.4175 30.2950 61.2544
|
| 84 |
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S 56.3626 30.2896 61.0878
|
| 85 |
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S 56.2679 30.2887 60.9685
|
| 86 |
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S 56.2596 30.3231 60.7681
|
| 87 |
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S 56.3526 30.3957 60.5285
|
| 88 |
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S 56.3773 30.4372 60.2475
|
| 89 |
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S 56.3666 30.4088 59.9916
|
| 90 |
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S 56.3239 30.3352 59.8019
|
| 91 |
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S 56.3263 30.3829 59.6850
|
| 92 |
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S 56.3960 30.5441 59.6329
|
| 93 |
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S 56.4790 30.7233 59.6304
|
| 94 |
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S 56.4714 30.9011 59.6188
|
| 95 |
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S 56.4329 31.0202 59.6588
|
| 96 |
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S 56.4562 31.1465 59.7084
|
| 97 |
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S 56.4390 31.2898 59.8053
|
| 98 |
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S 56.3809 31.4061 59.8783
|
| 99 |
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S 56.3111 31.5277 59.9140
|
| 100 |
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S 56.2366 31.6471 59.9457
|
| 101 |
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S 56.2683 31.7440 59.9281
|
| 102 |
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S 56.2895 31.7501 59.9360
|
| 103 |
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S 56.2845 31.7000 60.0381
|
| 104 |
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S 56.3395 31.5748 59.9973
|
| 105 |
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S 56.4901 31.4184 59.8758
|
| 106 |
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S 56.5812 31.3327 59.8184
|
| 107 |
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S 56.5949 31.3264 59.8117
|
| 108 |
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S 56.5181 31.3563 59.8320
|
| 109 |
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S 56.4658 31.4175 59.7896
|
| 110 |
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S 56.4979 31.5543 59.7081
|
| 111 |
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S 56.4564 31.5919 59.7401
|
| 112 |
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S 56.3998 31.5472 59.7478
|
| 113 |
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S 56.3471 31.5866 59.7672
|
| 114 |
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S 56.3082 31.6056 59.8485
|
| 115 |
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S 56.3997 31.5852 59.8649
|
| 116 |
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S 56.4987 31.5861 59.8503
|
| 117 |
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S 56.5060 31.5950 59.8359
|
| 118 |
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S 56.4520 31.6807 59.7133
|
| 119 |
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S 56.5102 31.7695 59.5692
|
| 120 |
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S 56.5548 31.8385 59.4263
|
| 121 |
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S 56.5001 31.8415 59.4319
|
| 122 |
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S 56.4811 31.8331 59.4903
|
| 123 |
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S 56.5133 31.8085 59.5863
|
| 124 |
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S 56.4103 31.6941 59.6773
|
| 125 |
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S 56.3439 31.6357 59.6738
|
| 126 |
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S 56.2652 31.6227 59.6352
|
| 127 |
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S 56.2300 31.6183 59.6110
|
| 128 |
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S 56.2660 31.5975 59.5829
|
| 129 |
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S 56.3431 31.5791 59.5749
|
| 130 |
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S 56.4033 31.5488 59.5787
|
| 131 |
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S 56.3791 31.5131 59.5383
|
| 132 |
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S 56.3452 31.4812 59.4799
|
| 133 |
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S 56.2965 31.4570 59.4797
|
| 134 |
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S 56.3407 31.4788 59.3907
|
| 135 |
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S 56.3699 31.5047 59.2820
|
| 136 |
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S 56.3422 31.4008 59.2521
|
| 137 |
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S 56.3989 31.3343 59.2680
|
| 138 |
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S 56.4283 31.3001 59.2588
|
| 139 |
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S 56.4351 31.2303 59.2991
|
| 140 |
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S 56.4414 31.0567 59.2130
|
| 141 |
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S 56.4099 30.7308 59.1679
|
| 142 |
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S 56.3485 30.4638 59.2916
|
| 143 |
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S 56.3618 30.2564 59.3417
|
| 144 |
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S 56.3250 30.0147 59.3203
|
| 145 |
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S 56.2592 29.7886 59.3551
|
| 146 |
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S 56.2548 29.6531 59.4482
|
| 147 |
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S 56.3264 29.4813 59.5320
|
| 148 |
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S 56.4024 29.2750 59.5931
|
| 149 |
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S 56.5248 29.1521 59.6618
|
| 150 |
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S 56.5945 29.1220 59.7998
|
| 151 |
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S 56.5300 29.1411 59.9206
|
| 152 |
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S 56.3840 29.2035 60.0146
|
| 153 |
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S 56.3451 29.2784 60.1895
|
| 154 |
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S 56.3600 29.3094 60.3525
|
| 155 |
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S 56.3183 29.2903 60.3997
|
| 156 |
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S 56.3259 29.2504 60.4515
|
| 157 |
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S 56.3593 29.2109 60.4289
|
| 158 |
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S 56.4541 29.1742 60.4698
|
| 159 |
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S 56.5610 29.1388 60.5253
|
| 160 |
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S 56.6094 29.0528 60.5973
|
| 161 |
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S 56.6612 28.9113 60.6139
|
| 162 |
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S 56.7327 28.8405 60.5379
|
| 163 |
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S 56.7359 28.7461 60.4973
|
| 164 |
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S 56.6600 28.6566 60.5413
|
| 165 |
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S 56.6028 28.6616 60.6090
|
| 166 |
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S 56.6979 28.6888 60.7113
|
| 167 |
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S 56.7755 28.6893 60.8147
|
| 168 |
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S 56.8333 28.6928 60.8551
|
| 169 |
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S 56.8891 28.7106 60.8714
|
| 170 |
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S 56.8532 28.7061 60.8407
|
| 171 |
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S 56.7547 28.6193 60.7723
|
| 172 |
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S 56.6888 28.5773 60.6916
|
| 173 |
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S 56.5981 28.5351 60.6274
|
| 174 |
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S 56.5168 28.4461 60.5841
|
| 175 |
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S 56.4617 28.3334 60.5035
|
| 176 |
+
S 56.4833 28.2364 60.4318
|
1q84_ligand_native_291/MCpath45.xyz
ADDED
|
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|
| 1 |
+
188
|
| 2 |
+
188
|
| 3 |
+
S 55.9950 34.6344 61.9306
|
| 4 |
+
S 55.9471 34.6246 61.9927
|
| 5 |
+
S 55.8602 34.6099 61.9866
|
| 6 |
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S 55.8394 34.6033 61.9700
|
| 7 |
+
S 55.8781 34.5992 61.9028
|
| 8 |
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S 55.8725 34.6059 61.8582
|
| 9 |
+
S 55.8470 34.6628 61.8301
|
| 10 |
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S 55.8001 34.7173 61.7668
|
| 11 |
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S 55.7714 34.7177 61.7266
|
| 12 |
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S 55.6980 34.6922 61.7297
|
| 13 |
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S 55.6005 34.6667 61.7415
|
| 14 |
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S 55.5739 34.6403 61.7318
|
| 15 |
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S 55.5469 34.6054 61.6806
|
| 16 |
+
S 55.5461 34.5227 61.6253
|
| 17 |
+
S 55.5958 34.4462 61.6207
|
| 18 |
+
S 55.6781 34.4656 61.6243
|
| 19 |
+
S 55.7362 34.5090 61.5740
|
| 20 |
+
S 55.6836 34.4764 61.5169
|
| 21 |
+
S 55.6351 34.4915 61.3963
|
| 22 |
+
S 55.5659 34.4803 61.3080
|
| 23 |
+
S 55.5461 34.4141 61.2467
|
| 24 |
+
S 55.5620 34.3826 61.2004
|
| 25 |
+
S 55.4850 34.3418 61.2480
|
| 26 |
+
S 55.4456 34.3564 61.3830
|
| 27 |
+
S 55.4756 34.4192 61.4735
|
| 28 |
+
S 55.5303 34.4354 61.5028
|
| 29 |
+
S 55.5293 34.4387 61.5068
|
| 30 |
+
S 55.5633 34.4790 61.5114
|
| 31 |
+
S 55.6224 34.5612 61.5028
|
| 32 |
+
S 55.6390 34.6458 61.4680
|
| 33 |
+
S 55.6842 34.7655 61.4211
|
| 34 |
+
S 55.6446 34.8113 61.3549
|
| 35 |
+
S 55.7121 34.8269 61.4187
|
| 36 |
+
S 55.7156 34.8734 61.4812
|
| 37 |
+
S 55.7081 34.8931 61.4252
|
| 38 |
+
S 55.7831 34.9268 61.3332
|
| 39 |
+
S 55.7362 34.9344 61.3255
|
| 40 |
+
S 55.6070 34.8566 61.3136
|
| 41 |
+
S 55.5050 34.6924 61.2310
|
| 42 |
+
S 55.4742 34.5291 61.1492
|
| 43 |
+
S 55.4456 34.4502 61.1577
|
| 44 |
+
S 55.5632 34.3805 61.1734
|
| 45 |
+
S 55.6445 34.3461 61.2820
|
| 46 |
+
S 55.6901 34.3291 61.3411
|
| 47 |
+
S 55.6639 34.2966 61.2857
|
| 48 |
+
S 55.6344 34.3017 61.2739
|
| 49 |
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|
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|
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|
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|
| 189 |
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|
| 190 |
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|
1q84_ligand_native_291/MCpath46.xyz
ADDED
|
@@ -0,0 +1,120 @@
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|
| 1 |
+
118
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| 2 |
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118
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| 3 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 56.3402 34.3197 61.5430
|
| 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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|
| 38 |
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|
| 39 |
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|
| 40 |
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S 56.5385 34.1342 61.2315
|
| 41 |
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|
| 42 |
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S 56.6221 33.5879 61.3875
|
| 43 |
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S 56.7015 33.3554 61.3136
|
| 44 |
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S 56.7454 33.1887 61.2351
|
| 45 |
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S 56.7026 33.1102 61.3559
|
| 46 |
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S 56.6500 33.1482 61.4565
|
| 47 |
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S 56.6107 33.1876 61.5458
|
| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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S 56.5502 32.2277 61.1728
|
| 63 |
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S 56.5648 32.2516 61.1876
|
| 64 |
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S 56.6507 32.2510 61.2492
|
| 65 |
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S 56.7374 32.2526 61.2995
|
| 66 |
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S 56.8342 32.2240 61.2560
|
| 67 |
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S 56.7965 32.1464 61.2768
|
| 68 |
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S 56.7459 32.1282 61.3121
|
| 69 |
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S 56.6852 32.0824 61.4162
|
| 70 |
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S 56.7527 32.0221 61.4721
|
| 71 |
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S 56.7187 31.9338 61.5880
|
| 72 |
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S 56.6678 31.9079 61.5773
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| 73 |
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S 56.6280 31.9321 61.5505
|
| 74 |
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S 56.6067 31.9158 61.5269
|
| 75 |
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S 56.6093 31.8988 61.5133
|
| 76 |
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S 56.5784 31.8366 61.5280
|
| 77 |
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S 56.5450 31.7728 61.4753
|
| 78 |
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S 56.5359 31.7018 61.4366
|
| 79 |
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S 56.4997 31.6691 61.3569
|
| 80 |
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S 56.4498 31.6385 61.2427
|
| 81 |
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S 56.4383 31.6127 61.1733
|
| 82 |
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S 56.4360 31.5802 61.1433
|
| 83 |
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S 56.3410 31.4921 61.1138
|
| 84 |
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S 56.2874 31.4342 61.1157
|
| 85 |
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S 56.3082 31.3340 61.0791
|
| 86 |
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S 56.3321 31.1904 61.0598
|
| 87 |
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S 56.2552 31.0542 61.0703
|
| 88 |
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S 56.1915 30.9265 61.1189
|
| 89 |
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S 56.2447 30.9016 61.1160
|
| 90 |
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S 56.2732 30.8891 61.1189
|
| 91 |
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S 56.2979 30.8336 61.1470
|
| 92 |
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S 56.3267 30.7781 61.1755
|
| 93 |
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S 56.3386 30.6905 61.2588
|
| 94 |
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S 56.3475 30.6467 61.2962
|
| 95 |
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S 56.4138 30.6175 61.3366
|
| 96 |
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S 56.5360 30.6223 61.4024
|
| 97 |
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S 56.5896 30.6536 61.3874
|
| 98 |
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S 56.5827 30.6028 61.2872
|
| 99 |
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S 56.5623 30.5245 61.1871
|
| 100 |
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S 56.5303 30.3688 61.0944
|
| 101 |
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S 56.5584 30.2456 61.0590
|
| 102 |
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S 56.5557 30.1951 61.0562
|
| 103 |
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S 56.4963 30.2018 61.0979
|
| 104 |
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S 56.4490 30.2748 61.1266
|
| 105 |
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S 56.4318 30.3109 61.1870
|
| 106 |
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S 56.4321 30.2801 61.2431
|
| 107 |
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S 56.4286 30.2026 61.3942
|
| 108 |
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S 56.4035 30.1537 61.5395
|
| 109 |
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S 56.3846 30.0853 61.5927
|
| 110 |
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S 56.3576 30.0231 61.5692
|
| 111 |
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S 56.4435 29.9588 61.4884
|
| 112 |
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S 56.5850 29.9328 61.4437
|
| 113 |
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S 56.5994 29.9003 61.3442
|
| 114 |
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S 56.5597 29.9980 61.1983
|
| 115 |
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S 56.4720 30.0820 61.0695
|
| 116 |
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| 117 |
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| 118 |
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S 56.4371 29.6253 60.9900
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| 119 |
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S 56.3323 29.3938 61.1064
|
| 120 |
+
S 56.2356 29.1338 61.3092
|
1q84_ligand_native_291/MCpath47.xyz
ADDED
|
@@ -0,0 +1,125 @@
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|
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|
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|
|
|
|
| 1 |
+
123
|
| 2 |
+
123
|
| 3 |
+
S 56.0406 34.5311 62.0761
|
| 4 |
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S 56.0610 34.5222 62.0835
|
| 5 |
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S 56.0686 34.5513 62.1402
|
| 6 |
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S 56.1036 34.5503 62.1196
|
| 7 |
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|
| 8 |
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|
| 9 |
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S 56.1711 34.4669 62.2422
|
| 10 |
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S 56.1872 34.4802 62.2662
|
| 11 |
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S 56.2189 34.4881 62.3023
|
| 12 |
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S 56.1986 34.5196 62.3482
|
| 13 |
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S 56.1747 34.5130 62.3175
|
| 14 |
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S 56.2315 34.4948 62.2775
|
| 15 |
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S 56.2912 34.5075 62.2582
|
| 16 |
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S 56.3256 34.6463 62.2433
|
| 17 |
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S 56.3454 34.7671 62.2894
|
| 18 |
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S 56.3900 34.8465 62.3400
|
| 19 |
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S 56.4047 34.8528 62.4530
|
| 20 |
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S 56.4918 34.8383 62.5602
|
| 21 |
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S 56.5687 34.7913 62.5980
|
| 22 |
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S 56.6251 34.7447 62.6679
|
| 23 |
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S 56.6438 34.6829 62.6891
|
| 24 |
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S 56.6105 34.6106 62.6237
|
| 25 |
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S 56.5909 34.6150 62.5314
|
| 26 |
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S 56.5855 34.6503 62.4067
|
| 27 |
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S 56.5583 34.6515 62.3059
|
| 28 |
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S 56.4778 34.5946 62.2566
|
| 29 |
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S 56.3703 34.5992 62.2954
|
| 30 |
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S 56.3941 34.5834 62.3224
|
| 31 |
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S 56.4908 34.5274 62.3229
|
| 32 |
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S 56.6306 34.4518 62.2337
|
| 33 |
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S 56.7492 34.2394 62.1671
|
| 34 |
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S 56.7924 33.9885 62.2513
|
| 35 |
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S 56.7646 33.7163 62.3195
|
| 36 |
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S 56.7369 33.4962 62.3625
|
| 37 |
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S 56.7334 33.2845 62.3726
|
| 38 |
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S 56.6978 33.0924 62.3529
|
| 39 |
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S 56.6814 32.9430 62.2326
|
| 40 |
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S 56.6576 32.8349 62.1131
|
| 41 |
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S 56.6181 32.7559 62.1002
|
| 42 |
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S 56.5804 32.7398 62.1290
|
| 43 |
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S 56.4870 32.7505 62.1226
|
| 44 |
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S 56.4851 32.7743 62.1414
|
| 45 |
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S 56.4718 32.7667 62.1598
|
| 46 |
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S 56.5396 32.7844 62.2028
|
| 47 |
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S 56.5343 32.7671 62.3102
|
| 48 |
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S 56.4864 32.8146 62.2937
|
| 49 |
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S 56.5127 32.8317 62.2105
|
| 50 |
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S 56.5995 32.7871 62.1813
|
| 51 |
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S 56.7107 32.7082 62.1820
|
| 52 |
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S 56.7397 32.6239 62.1957
|
| 53 |
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S 56.7461 32.6001 62.2341
|
| 54 |
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S 56.8214 32.5693 62.2572
|
| 55 |
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S 56.9024 32.5328 62.3183
|
| 56 |
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S 56.8965 32.4274 62.3921
|
| 57 |
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S 56.8720 32.2919 62.4571
|
| 58 |
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S 56.9078 32.2001 62.5290
|
| 59 |
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S 56.9523 32.1129 62.5274
|
| 60 |
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S 56.9900 32.0448 62.4955
|
| 61 |
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S 56.9890 32.0198 62.4040
|
| 62 |
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S 57.0574 31.9655 62.2690
|
| 63 |
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S 57.1014 31.9124 62.1439
|
| 64 |
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S 57.1903 31.9024 62.0735
|
| 65 |
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S 57.2991 31.8511 62.0808
|
| 66 |
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S 57.4971 31.7498 62.0975
|
| 67 |
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S 57.6319 31.6294 62.1322
|
| 68 |
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S 57.7534 31.4883 62.1969
|
| 69 |
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S 57.8749 31.3376 62.2929
|
| 70 |
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S 58.0893 31.2752 62.3603
|
| 71 |
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S 58.3231 31.2846 62.3951
|
| 72 |
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S 58.5213 31.4013 62.4313
|
| 73 |
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S 58.6842 31.5528 62.5325
|
| 74 |
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S 58.7702 31.6854 62.5808
|
| 75 |
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S 58.8064 31.7437 62.5538
|
| 76 |
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S 58.7980 31.7648 62.5297
|
| 77 |
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S 58.7959 31.7508 62.5520
|
| 78 |
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S 58.8106 31.6843 62.5386
|
| 79 |
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S 58.8030 31.6135 62.4906
|
| 80 |
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S 58.7633 31.5162 62.5313
|
| 81 |
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S 58.7396 31.5467 62.5962
|
| 82 |
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S 58.7500 31.6209 62.5317
|
| 83 |
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S 58.7362 31.6798 62.3971
|
| 84 |
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S 58.7203 31.6981 62.3615
|
| 85 |
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S 58.7376 31.6346 62.3309
|
| 86 |
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S 58.7374 31.5430 62.3143
|
| 87 |
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S 58.7090 31.4833 62.3169
|
| 88 |
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S 58.7106 31.4551 62.3093
|
| 89 |
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S 58.7117 31.3804 62.3009
|
| 90 |
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S 58.6926 31.3311 62.2565
|
| 91 |
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S 58.6996 31.3686 62.2147
|
| 92 |
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S 58.6472 31.3929 62.1797
|
| 93 |
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S 58.6402 31.4850 62.2660
|
| 94 |
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S 58.6586 31.5671 62.3489
|
| 95 |
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S 58.5928 31.5924 62.4301
|
| 96 |
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S 58.6296 31.6320 62.4477
|
| 97 |
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S 58.6469 31.6588 62.3688
|
| 98 |
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S 58.5557 31.6677 62.2678
|
| 99 |
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S 58.4533 31.7035 62.1995
|
| 100 |
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S 58.4079 31.6932 62.1634
|
| 101 |
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S 58.3686 31.6040 62.2294
|
| 102 |
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S 58.3342 31.5699 62.3353
|
| 103 |
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S 58.3381 31.5524 62.4702
|
| 104 |
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S 58.3018 31.5993 62.5441
|
| 105 |
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S 58.2337 31.6132 62.5898
|
| 106 |
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S 58.2337 31.5790 62.6444
|
| 107 |
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S 58.3247 31.6239 62.6632
|
| 108 |
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S 58.3739 31.6653 62.6506
|
| 109 |
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S 58.3796 31.7346 62.6031
|
| 110 |
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S 58.3624 31.7502 62.6315
|
| 111 |
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S 58.3795 31.7610 62.6363
|
| 112 |
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S 58.4126 31.7148 62.6683
|
| 113 |
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S 58.4587 31.5944 62.8073
|
| 114 |
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S 58.4985 31.5163 62.8731
|
| 115 |
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S 58.5225 31.5603 62.8505
|
| 116 |
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S 58.5590 31.6653 62.8447
|
| 117 |
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S 58.5953 31.7502 62.7887
|
| 118 |
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S 58.6164 31.7741 62.7938
|
| 119 |
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S 58.6059 31.7695 62.8823
|
| 120 |
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S 58.6241 31.7277 62.9026
|
| 121 |
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S 58.6883 31.6969 62.8565
|
| 122 |
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S 58.7717 31.6147 62.7928
|
| 123 |
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S 58.7954 31.4625 62.7332
|
| 124 |
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S 58.7927 31.3377 62.6962
|
| 125 |
+
S 58.7433 31.2528 62.6741
|
1q84_ligand_native_291/MCpath48.xyz
ADDED
|
@@ -0,0 +1,116 @@
|
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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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|
|
|
|
|
|
|
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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 |
+
114
|
| 2 |
+
114
|
| 3 |
+
S 56.1655 34.6604 62.1168
|
| 4 |
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S 56.1758 34.6994 62.0860
|
| 5 |
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S 56.1493 34.7391 62.0935
|
| 6 |
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S 56.1012 34.7788 62.1233
|
| 7 |
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S 56.1197 34.7278 62.1417
|
| 8 |
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S 56.1898 34.6768 62.1607
|
| 9 |
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S 56.2773 34.6543 62.1537
|
| 10 |
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S 56.2792 34.6100 62.2095
|
| 11 |
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S 56.2246 34.5773 62.2685
|
| 12 |
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S 56.1975 34.5843 62.3281
|
| 13 |
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S 56.1439 34.6206 62.4049
|
| 14 |
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S 56.1552 34.6588 62.4098
|
| 15 |
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S 56.2262 34.6466 62.4214
|
| 16 |
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S 56.2980 34.6190 62.3958
|
| 17 |
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S 56.3046 34.6037 62.3604
|
| 18 |
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S 56.3265 34.5505 62.2540
|
| 19 |
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S 56.3871 34.4763 62.1480
|
| 20 |
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S 56.4056 34.4213 62.0160
|
| 21 |
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S 56.3675 34.4066 61.9816
|
| 22 |
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S 56.2778 34.3936 61.9625
|
| 23 |
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S 56.3015 34.4171 61.9531
|
| 24 |
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S 56.2776 34.4523 61.8959
|
| 25 |
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S 56.2273 34.5812 61.7768
|
| 26 |
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S 56.2593 34.7024 61.6001
|
| 27 |
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S 56.2368 34.7568 61.3826
|
| 28 |
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S 56.2106 34.7572 61.2073
|
| 29 |
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S 56.2032 34.7297 61.0869
|
| 30 |
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S 56.2446 34.6524 61.1332
|
| 31 |
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S 56.2870 34.6118 61.1501
|
| 32 |
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S 56.3834 34.5654 61.2358
|
| 33 |
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S 56.4312 34.5509 61.2152
|
| 34 |
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S 56.4310 34.5787 61.2533
|
| 35 |
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|
| 36 |
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S 56.4809 34.4501 61.2439
|
| 37 |
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|
| 38 |
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S 56.4317 34.2168 61.1953
|
| 39 |
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S 56.3173 34.0758 61.2388
|
| 40 |
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S 56.2707 33.8609 61.2399
|
| 41 |
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S 56.1725 33.5803 61.2956
|
| 42 |
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S 56.1417 33.3390 61.2221
|
| 43 |
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S 56.1429 33.1363 61.2166
|
| 44 |
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S 56.1894 33.0205 61.1877
|
| 45 |
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S 56.2314 32.9820 61.1907
|
| 46 |
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S 56.3076 33.0015 61.2799
|
| 47 |
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S 56.4086 33.0378 61.3847
|
| 48 |
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S 56.5048 33.0442 61.4237
|
| 49 |
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S 56.5755 33.0234 61.3716
|
| 50 |
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S 56.6279 33.0126 61.3133
|
| 51 |
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S 56.6358 32.8954 61.3007
|
| 52 |
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S 56.6300 32.7779 61.3355
|
| 53 |
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S 56.6145 32.7042 61.4138
|
| 54 |
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S 56.5914 32.6126 61.5062
|
| 55 |
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S 56.5855 32.5436 61.5830
|
| 56 |
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S 56.5771 32.5106 61.5863
|
| 57 |
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S 56.6603 32.5084 61.6159
|
| 58 |
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S 56.7944 32.4919 61.6624
|
| 59 |
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S 56.8701 32.4538 61.6844
|
| 60 |
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S 56.8687 32.3576 61.6704
|
| 61 |
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S 56.8345 32.3929 61.6398
|
| 62 |
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S 56.7967 32.4487 61.6267
|
| 63 |
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S 56.7311 32.4595 61.5157
|
| 64 |
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S 56.6153 32.3633 61.4907
|
| 65 |
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S 56.5217 32.2397 61.5102
|
| 66 |
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S 56.5068 32.1760 61.5076
|
| 67 |
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S 56.5491 32.1368 61.6004
|
| 68 |
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S 56.5707 32.1115 61.6280
|
| 69 |
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S 56.6430 32.1480 61.5951
|
| 70 |
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S 56.6299 32.1568 61.4640
|
| 71 |
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S 56.5549 32.1034 61.3382
|
| 72 |
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S 56.4733 32.0070 61.2327
|
| 73 |
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S 56.4513 31.8516 61.2056
|
| 74 |
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S 56.5180 31.7770 61.2070
|
| 75 |
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S 56.5939 31.6881 61.2227
|
| 76 |
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S 56.6006 31.5633 61.2528
|
| 77 |
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S 56.5758 31.5097 61.2541
|
| 78 |
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S 56.5239 31.4470 61.2380
|
| 79 |
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S 56.4940 31.4279 61.3361
|
| 80 |
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S 56.4582 31.3632 61.4734
|
| 81 |
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S 56.5020 31.3701 61.6106
|
| 82 |
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S 56.5463 31.3843 61.6662
|
| 83 |
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S 56.5952 31.3601 61.6846
|
| 84 |
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S 56.6641 31.2691 61.7248
|
| 85 |
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S 56.7702 31.2143 61.7526
|
| 86 |
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S 56.8831 31.2274 61.6833
|
| 87 |
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S 56.9111 31.2319 61.6423
|
| 88 |
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S 56.8711 31.1803 61.6426
|
| 89 |
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S 56.7957 31.0668 61.5927
|
| 90 |
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S 56.7334 30.9718 61.6166
|
| 91 |
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S 56.7196 30.9907 61.6098
|
| 92 |
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S 56.7323 31.0055 61.5400
|
| 93 |
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S 56.7088 30.9689 61.3884
|
| 94 |
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S 56.7237 30.9605 61.2457
|
| 95 |
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S 56.7300 30.9243 61.1604
|
| 96 |
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S 56.7047 30.7453 61.1633
|
| 97 |
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S 56.6975 30.5769 61.1387
|
| 98 |
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S 56.7172 30.4676 61.2124
|
| 99 |
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S 56.7316 30.4648 61.2655
|
| 100 |
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S 56.7289 30.4891 61.3195
|
| 101 |
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S 56.7249 30.4967 61.2971
|
| 102 |
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S 56.7125 30.5154 61.3097
|
| 103 |
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S 56.7335 30.5541 61.3173
|
| 104 |
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S 56.7039 30.5668 61.2851
|
| 105 |
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S 56.6196 30.5422 61.3029
|
| 106 |
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S 56.5524 30.4687 61.2834
|
| 107 |
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S 56.4807 30.3381 61.2456
|
| 108 |
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S 56.3755 30.1726 61.2857
|
| 109 |
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S 56.3194 29.9982 61.3315
|
| 110 |
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S 56.3108 29.7961 61.4397
|
| 111 |
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S 56.3125 29.6273 61.5783
|
| 112 |
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S 56.3446 29.5648 61.6661
|
| 113 |
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S 56.2995 29.5289 61.7090
|
| 114 |
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S 56.2649 29.4494 61.6801
|
| 115 |
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S 56.1969 29.3352 61.5809
|
| 116 |
+
S 56.1239 29.2718 61.5640
|
1q84_ligand_native_291/MCpath49.xyz
ADDED
|
@@ -0,0 +1,203 @@
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| 1 |
+
201
|
| 2 |
+
201
|
| 3 |
+
S 55.8777 34.6702 61.8026
|
| 4 |
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S 55.8335 34.6169 61.7590
|
| 5 |
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S 55.7907 34.6137 61.7820
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| 6 |
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S 55.8030 34.6306 61.8385
|
| 7 |
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S 55.8309 34.6408 61.8584
|
| 8 |
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S 55.8928 34.6036 61.8138
|
| 9 |
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S 55.8498 34.5555 61.8012
|
| 10 |
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S 55.7980 34.4972 61.7726
|
| 11 |
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|
| 12 |
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S 55.8469 34.4586 61.7175
|
| 13 |
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S 55.8867 34.4728 61.7165
|
| 14 |
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S 55.9319 34.5183 61.7593
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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S 55.8483 34.6041 61.7973
|
| 20 |
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S 55.8990 34.5192 61.9212
|
| 21 |
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S 55.9587 34.5001 61.9958
|
| 22 |
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S 56.0308 34.5338 62.0888
|
| 23 |
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S 56.2146 34.6091 62.2462
|
| 24 |
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S 56.3784 34.6536 62.3816
|
| 25 |
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S 56.4991 34.5573 62.5558
|
| 26 |
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S 56.5723 34.4197 62.6303
|
| 27 |
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S 56.6205 34.2925 62.6936
|
| 28 |
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S 56.7062 34.2620 62.6709
|
| 29 |
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S 56.7008 34.2136 62.6383
|
| 30 |
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S 56.6117 34.1378 62.6016
|
| 31 |
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S 56.4681 34.0263 62.5793
|
| 32 |
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S 56.4119 33.9231 62.5549
|
| 33 |
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S 56.4279 33.7855 62.5468
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 56.2069 33.4762 62.3897
|
| 37 |
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S 56.0764 33.4360 62.3644
|
| 38 |
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S 56.0546 33.3162 62.4186
|
| 39 |
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S 56.1554 33.2144 62.4426
|
| 40 |
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S 56.2282 33.2167 62.4879
|
| 41 |
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S 56.2172 33.2031 62.5390
|
| 42 |
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S 56.1839 33.1901 62.5301
|
| 43 |
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S 56.2279 33.1575 62.4915
|
| 44 |
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S 56.2471 33.1227 62.4477
|
| 45 |
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S 56.2330 33.0983 62.3647
|
| 46 |
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S 56.3144 33.1563 62.3626
|
| 47 |
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S 56.3267 33.1756 62.4046
|
| 48 |
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S 56.3730 33.1261 62.4795
|
| 49 |
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S 56.4055 33.0271 62.4880
|
| 50 |
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S 56.4729 32.8933 62.4894
|
| 51 |
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S 56.5365 32.7649 62.5297
|
| 52 |
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S 56.5720 32.6864 62.5663
|
| 53 |
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S 56.6732 32.6318 62.6000
|
| 54 |
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S 56.7620 32.6432 62.6067
|
| 55 |
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S 56.8086 32.7338 62.5410
|
| 56 |
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S 56.8229 32.7602 62.4878
|
| 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 56.9713 32.3892 62.3734
|
| 62 |
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S 57.1683 32.3779 62.3042
|
| 63 |
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S 57.3495 32.3913 62.3614
|
| 64 |
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S 57.5443 32.4364 62.5222
|
| 65 |
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S 57.7906 32.5943 62.6119
|
| 66 |
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S 58.0531 32.7510 62.6360
|
| 67 |
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S 58.2679 32.9522 62.6535
|
| 68 |
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S 58.4632 33.1743 62.6863
|
| 69 |
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S 58.5205 33.4280 62.7339
|
| 70 |
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S 58.4849 33.6557 62.7674
|
| 71 |
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S 58.3999 33.8206 62.7313
|
| 72 |
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S 58.3203 33.9256 62.6501
|
| 73 |
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|
| 74 |
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S 58.2496 33.9289 62.4397
|
| 75 |
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S 58.2233 33.8195 62.3200
|
| 76 |
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S 58.2159 33.7523 62.2597
|
| 77 |
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S 58.2169 33.7320 62.2502
|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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S 58.3316 33.6094 62.5458
|
| 82 |
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S 58.3353 33.6200 62.5443
|
| 83 |
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S 58.3250 33.5878 62.5370
|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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S 59.0988 33.4224 62.2899
|
| 96 |
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S 59.2344 33.4432 62.3258
|
| 97 |
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S 59.3736 33.5041 62.3581
|
| 98 |
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|
| 99 |
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S 59.7852 33.6813 62.4943
|
| 100 |
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S 59.9356 33.7095 62.5582
|
| 101 |
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S 60.0667 33.7504 62.5866
|
| 102 |
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S 60.1251 33.7647 62.5471
|
| 103 |
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S 60.1021 33.7325 62.5422
|
| 104 |
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S 60.0815 33.6609 62.5309
|
| 105 |
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S 60.0936 33.6070 62.5194
|
| 106 |
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S 60.1144 33.5047 62.5438
|
| 107 |
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S 60.1573 33.3868 62.6286
|
| 108 |
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S 60.2175 33.3564 62.6363
|
| 109 |
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S 60.2713 33.3041 62.5507
|
| 110 |
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S 60.2992 33.2425 62.5178
|
| 111 |
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S 60.2583 33.1928 62.4981
|
| 112 |
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S 60.1308 33.1561 62.4728
|
| 113 |
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S 59.9748 33.1277 62.4203
|
| 114 |
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S 59.7903 33.0220 62.3673
|
| 115 |
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S 59.7233 32.8658 62.3554
|
| 116 |
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S 59.7165 32.6735 62.2696
|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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S 59.1465 31.6808 61.2991
|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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| 135 |
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| 136 |
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| 137 |
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|
| 139 |
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|
| 140 |
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| 141 |
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| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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| 151 |
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|
| 152 |
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|
| 153 |
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|
| 154 |
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|
| 155 |
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|
| 156 |
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|
| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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|
| 165 |
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|
| 166 |
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S 60.2906 31.6086 61.7162
|
| 167 |
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S 60.7065 31.6372 61.7458
|
| 168 |
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S 61.0037 31.6507 61.7483
|
| 169 |
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S 61.1362 31.7544 61.7717
|
| 170 |
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S 61.1826 31.8670 61.8815
|
| 171 |
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|
| 172 |
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|
| 173 |
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S 61.1686 32.1673 61.9269
|
| 174 |
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|
| 175 |
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|
| 176 |
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|
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|
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|
| 183 |
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|
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|
| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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|
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|
| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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|
| 197 |
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|
| 198 |
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| 199 |
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| 200 |
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|
| 201 |
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|
| 202 |
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S 62.3549 29.9768 61.9416
|
| 203 |
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S 62.4121 29.8915 62.0125
|
1q84_ligand_native_291/MCpath5.xyz
ADDED
|
@@ -0,0 +1,147 @@
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|
| 1 |
+
145
|
| 2 |
+
145
|
| 3 |
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S 55.7787 34.9403 61.8403
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| 4 |
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S 55.8403 34.8427 61.8394
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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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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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S 56.5000 33.7520 61.4159
|
| 32 |
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S 56.3870 33.5441 61.3408
|
| 33 |
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S 56.3042 33.3671 61.3123
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| 34 |
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|
| 35 |
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S 56.2725 33.2634 61.2408
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| 36 |
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S 56.2878 33.2370 61.2776
|
| 37 |
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S 56.3671 33.2285 61.2903
|
| 38 |
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S 56.3844 33.2163 61.3968
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| 39 |
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S 56.4287 33.2542 61.5544
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| 40 |
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|
| 41 |
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S 56.4052 33.1942 61.7022
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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S 56.4721 32.2154 61.4479
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| 53 |
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S 56.4288 32.1961 61.4498
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| 54 |
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S 56.4397 32.1656 61.4804
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| 55 |
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S 56.4055 32.1823 61.4995
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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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S 56.3648 31.6484 61.0661
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| 62 |
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| 63 |
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| 64 |
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S 56.4237 31.5696 61.2634
|
| 65 |
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S 56.4107 31.4992 61.3671
|
| 66 |
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S 56.3697 31.4465 61.4248
|
| 67 |
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S 56.4248 31.3731 61.3395
|
| 68 |
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S 56.4832 31.2742 61.3115
|
| 69 |
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S 56.4986 31.1519 61.2925
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| 70 |
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S 56.3751 31.0590 61.2821
|
| 71 |
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S 56.2701 30.9973 61.2780
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| 72 |
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S 56.1362 31.0157 61.2987
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| 73 |
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S 56.0798 31.0151 61.3526
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| 74 |
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S 56.0275 31.0400 61.3718
|
| 75 |
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S 55.9736 31.0584 61.3359
|
| 76 |
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S 55.9328 31.1124 61.2549
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| 77 |
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S 55.8474 31.2377 61.2311
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| 78 |
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S 55.6397 31.2704 61.2662
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| 79 |
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| 80 |
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| 81 |
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S 55.2388 31.5383 61.5638
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| 82 |
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S 54.9690 31.5471 61.5927
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| 83 |
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| 84 |
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S 54.4602 31.6466 61.5778
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 93 |
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| 94 |
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| 95 |
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S 53.9629 31.7827 61.5503
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| 96 |
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S 53.9733 31.8109 61.4889
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| 97 |
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S 53.9245 31.7324 61.4585
|
| 98 |
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S 53.9056 31.6177 61.3935
|
| 99 |
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S 53.8874 31.5001 61.2726
|
| 100 |
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S 53.9226 31.4485 61.1013
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| 101 |
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S 53.9256 31.4172 61.0363
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| 102 |
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S 53.8834 31.3801 61.0425
|
| 103 |
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S 53.8140 31.3160 61.0187
|
| 104 |
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S 53.7322 31.2810 61.1019
|
| 105 |
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S 53.7980 31.3419 61.1947
|
| 106 |
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S 53.7787 31.3976 61.2784
|
| 107 |
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S 53.6847 31.3868 61.3963
|
| 108 |
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S 53.5197 31.3384 61.4778
|
| 109 |
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S 53.3947 31.2467 61.5393
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| 110 |
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S 53.3806 31.1210 61.5635
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| 111 |
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S 53.5242 30.9616 61.5255
|
| 112 |
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S 53.6543 30.8620 61.5534
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| 113 |
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S 53.7928 30.7762 61.6061
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| 114 |
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S 53.7993 30.6257 61.5998
|
| 115 |
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S 53.7426 30.4392 61.6159
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| 116 |
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S 53.7851 30.2988 61.6024
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| 117 |
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S 53.9100 30.2052 61.6765
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| 118 |
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S 54.0095 30.0834 61.6993
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| 119 |
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| 120 |
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| 121 |
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S 54.3701 29.7501 61.5821
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| 122 |
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S 54.4507 29.6518 61.5401
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| 123 |
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S 54.5839 29.5104 61.5343
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| 124 |
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S 54.6916 29.4122 61.4910
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| 125 |
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S 54.7339 29.3819 61.4853
|
| 126 |
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S 54.8110 29.2755 61.5468
|
| 127 |
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S 54.9217 29.1835 61.5792
|
| 128 |
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S 54.9836 29.0839 61.4811
|
| 129 |
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S 55.0397 28.9890 61.3354
|
| 130 |
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S 55.0468 28.9142 61.2395
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| 131 |
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S 55.0414 28.8742 61.1554
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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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S 55.1121 28.9195 61.1160
|
| 137 |
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S 55.0691 28.8830 61.0647
|
| 138 |
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S 55.0580 28.8709 61.0420
|
| 139 |
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|
| 140 |
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| 141 |
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S 55.3506 28.8458 61.0770
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| 142 |
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S 55.4198 28.7657 61.1315
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| 143 |
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S 55.5715 28.6230 61.2313
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| 144 |
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S 55.7037 28.4495 61.3664
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| 145 |
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S 55.8468 28.3733 61.4310
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| 146 |
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S 55.9345 28.3623 61.4136
|
| 147 |
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S 56.0255 28.3967 61.3970
|
1q84_ligand_native_291/MCpath50.xyz
ADDED
|
@@ -0,0 +1,114 @@
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|
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|
| 1 |
+
112
|
| 2 |
+
112
|
| 3 |
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S 55.6275 34.7499 61.8337
|
| 4 |
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S 55.6512 34.7669 61.8215
|
| 5 |
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|
| 6 |
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S 55.7493 34.7002 61.8426
|
| 7 |
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S 55.7819 34.6393 61.7767
|
| 8 |
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S 55.7362 34.5484 61.7260
|
| 9 |
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S 55.6258 34.4674 61.7154
|
| 10 |
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S 55.4989 34.4833 61.7248
|
| 11 |
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S 55.4576 34.5869 61.7774
|
| 12 |
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S 55.4900 34.6784 61.7989
|
| 13 |
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S 55.4839 34.6971 61.7869
|
| 14 |
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S 55.5514 34.7126 61.7338
|
| 15 |
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S 55.7243 34.7361 61.7114
|
| 16 |
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S 55.7922 34.7359 61.7916
|
| 17 |
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S 55.8774 34.7079 61.8405
|
| 18 |
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S 55.9133 34.6953 61.8842
|
| 19 |
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S 55.9800 34.7274 61.8869
|
| 20 |
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S 56.0776 34.7989 61.7823
|
| 21 |
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S 56.1643 34.7095 61.7388
|
| 22 |
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S 56.2838 34.6092 61.7666
|
| 23 |
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S 56.3980 34.5061 61.7236
|
| 24 |
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S 56.4253 34.4868 61.6491
|
| 25 |
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S 56.4384 34.4603 61.6537
|
| 26 |
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S 56.4575 34.4144 61.6460
|
| 27 |
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S 56.4798 34.3477 61.6124
|
| 28 |
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S 56.5115 34.3145 61.5706
|
| 29 |
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S 56.4482 34.2533 61.5792
|
| 30 |
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S 56.3803 34.1881 61.6275
|
| 31 |
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S 56.3457 34.0274 61.5909
|
| 32 |
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S 56.3263 33.8119 61.5638
|
| 33 |
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S 56.2772 33.5868 61.5007
|
| 34 |
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S 56.2400 33.3684 61.3245
|
| 35 |
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S 56.2769 33.2111 61.2197
|
| 36 |
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S 56.2402 33.1077 61.2337
|
| 37 |
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S 56.2002 33.0303 61.2869
|
| 38 |
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S 56.1226 32.9305 61.3409
|
| 39 |
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S 56.1063 32.9247 61.4230
|
| 40 |
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S 56.1752 32.9319 61.4859
|
| 41 |
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S 56.2348 32.9218 61.5414
|
| 42 |
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S 56.2617 32.8909 61.5866
|
| 43 |
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S 56.2401 32.8488 61.6208
|
| 44 |
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S 56.2437 32.8584 61.5706
|
| 45 |
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S 56.2636 32.8470 61.5086
|
| 46 |
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S 56.2919 32.7508 61.5134
|
| 47 |
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S 56.3575 32.6171 61.5477
|
| 48 |
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S 56.4039 32.5387 61.6064
|
| 49 |
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S 56.4928 32.5085 61.6298
|
| 50 |
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S 56.5308 32.5323 61.6192
|
| 51 |
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S 56.5978 32.5784 61.5858
|
| 52 |
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S 56.6320 32.6833 61.5272
|
| 53 |
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S 56.5887 32.6930 61.5007
|
| 54 |
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S 56.5445 32.7035 61.4120
|
| 55 |
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S 56.6048 32.6989 61.3207
|
| 56 |
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S 56.6084 32.6784 61.2661
|
| 57 |
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S 56.5379 32.5449 61.1971
|
| 58 |
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S 56.5699 32.4180 61.2346
|
| 59 |
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S 56.5520 32.3515 61.3606
|
| 60 |
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S 56.4926 32.3498 61.4980
|
| 61 |
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S 56.4613 32.3494 61.5450
|
| 62 |
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S 56.5418 32.3303 61.5154
|
| 63 |
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S 56.5839 32.2940 61.4957
|
| 64 |
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S 56.6403 32.3443 61.4734
|
| 65 |
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S 56.6138 32.3940 61.4804
|
| 66 |
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S 56.5378 32.3774 61.4369
|
| 67 |
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S 56.4640 32.3686 61.4056
|
| 68 |
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S 56.4740 32.3597 61.3346
|
| 69 |
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S 56.5111 32.3856 61.3582
|
| 70 |
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S 56.5342 32.3896 61.4205
|
| 71 |
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S 56.5277 32.3222 61.5542
|
| 72 |
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S 56.5314 32.2630 61.6353
|
| 73 |
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S 56.5123 32.2771 61.6329
|
| 74 |
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S 56.5412 32.2925 61.6137
|
| 75 |
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S 56.5920 32.3253 61.5900
|
| 76 |
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S 56.6038 32.3313 61.5930
|
| 77 |
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S 56.6176 32.3356 61.6392
|
| 78 |
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S 56.6560 32.3277 61.7404
|
| 79 |
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S 56.6013 32.2583 61.7911
|
| 80 |
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S 56.5184 32.1142 61.8112
|
| 81 |
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S 56.4720 31.9675 61.8973
|
| 82 |
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S 56.4723 31.7965 61.9448
|
| 83 |
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S 56.4932 31.5509 61.9265
|
| 84 |
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S 56.5920 31.3153 61.8404
|
| 85 |
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S 56.6718 31.0696 61.7735
|
| 86 |
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S 56.7918 30.9998 61.7647
|
| 87 |
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S 56.9085 30.9462 61.7593
|
| 88 |
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S 57.0251 31.0123 61.7001
|
| 89 |
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S 57.0345 31.1041 61.7067
|
| 90 |
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S 57.0349 31.1310 61.7230
|
| 91 |
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S 57.0858 31.1269 61.7471
|
| 92 |
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S 57.1520 31.1110 61.7112
|
| 93 |
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S 57.2931 31.0931 61.6557
|
| 94 |
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S 57.5068 31.0649 61.5791
|
| 95 |
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S 57.7201 31.0367 61.6246
|
| 96 |
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S 57.9206 31.0042 61.6572
|
| 97 |
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S 58.0319 30.9857 61.6866
|
| 98 |
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S 58.1135 31.0011 61.5864
|
| 99 |
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S 58.1829 31.0431 61.4549
|
| 100 |
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S 58.3127 31.0930 61.4122
|
| 101 |
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S 58.4430 31.0620 61.3503
|
| 102 |
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S 58.5550 31.0486 61.3043
|
| 103 |
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S 58.5874 31.0671 61.3730
|
| 104 |
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S 58.5791 31.1128 61.4083
|
| 105 |
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S 58.5367 31.0894 61.3773
|
| 106 |
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S 58.4908 31.0546 61.3513
|
| 107 |
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S 58.4416 30.9854 61.2388
|
| 108 |
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S 58.4328 30.8702 61.2751
|
| 109 |
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S 58.4582 30.7715 61.3087
|
| 110 |
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S 58.5218 30.6989 61.3936
|
| 111 |
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S 58.6066 30.6274 61.4843
|
| 112 |
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S 58.7005 30.5258 61.5856
|
| 113 |
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S 58.7852 30.3741 61.6069
|
| 114 |
+
S 58.8193 30.2797 61.5617
|
1q84_ligand_native_291/MCpath6.xyz
ADDED
|
@@ -0,0 +1,187 @@
|
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|
|
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|
| 1 |
+
185
|
| 2 |
+
185
|
| 3 |
+
S 55.8027 34.7654 61.7295
|
| 4 |
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S 55.8455 34.7489 61.6945
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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S 56.1542 34.5454 61.6175
|
| 22 |
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|
| 23 |
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S 56.2482 34.5321 61.5405
|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 56.2155 34.4712 61.6895
|
| 28 |
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|
| 29 |
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S 56.4095 34.3770 61.6289
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 56.4230 34.3162 61.5566
|
| 34 |
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S 56.4467 34.3974 61.4849
|
| 35 |
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S 56.4537 34.4496 61.5180
|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 56.4850 34.4426 61.7818
|
| 40 |
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S 56.4558 34.4586 61.8074
|
| 41 |
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S 56.4488 34.5161 61.7619
|
| 42 |
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S 56.3610 34.5641 61.6670
|
| 43 |
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S 56.2438 34.5756 61.7277
|
| 44 |
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S 56.2234 34.5991 61.7155
|
| 45 |
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|
| 46 |
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|
| 47 |
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S 56.3092 34.5931 61.5297
|
| 48 |
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S 56.3468 34.6017 61.5003
|
| 49 |
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S 56.4145 34.6439 61.4799
|
| 50 |
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S 56.4773 34.7141 61.4824
|
| 51 |
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S 56.5009 34.6442 61.5723
|
| 52 |
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S 56.5549 34.5622 61.6009
|
| 53 |
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S 56.5615 34.4317 61.6224
|
| 54 |
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S 56.5343 34.3724 61.5860
|
| 55 |
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S 56.5220 34.3306 61.5593
|
| 56 |
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S 56.4815 34.2908 61.5887
|
| 57 |
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S 56.4591 34.2556 61.6165
|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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S 56.5102 34.2683 61.4816
|
| 62 |
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S 56.5915 34.2554 61.4865
|
| 63 |
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S 56.6496 34.0735 61.4742
|
| 64 |
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S 56.6263 33.6512 61.3955
|
| 65 |
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S 56.6401 33.1427 61.3499
|
| 66 |
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S 56.6713 32.8723 61.2567
|
| 67 |
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S 56.6029 32.6985 61.1744
|
| 68 |
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|
| 69 |
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|
| 70 |
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S 56.3299 32.4004 61.0312
|
| 71 |
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S 56.4242 32.3177 60.9891
|
| 72 |
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S 56.5072 32.2651 60.9505
|
| 73 |
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S 56.5429 32.2531 60.9126
|
| 74 |
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S 56.4580 32.2741 60.9023
|
| 75 |
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S 56.4740 32.3160 60.8137
|
| 76 |
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S 56.4609 32.3664 60.7858
|
| 77 |
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S 56.3389 32.4392 60.7439
|
| 78 |
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S 56.3522 32.5873 60.6716
|
| 79 |
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S 56.3659 32.7302 60.5869
|
| 80 |
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|
| 81 |
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S 56.3932 32.8387 60.4764
|
| 82 |
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S 56.4337 32.8824 60.5005
|
| 83 |
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S 56.5074 32.8708 60.5734
|
| 84 |
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S 56.5533 32.8940 60.6760
|
| 85 |
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S 56.5529 32.9707 60.7255
|
| 86 |
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S 56.4946 33.0897 60.7025
|
| 87 |
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S 56.4795 33.1245 60.7196
|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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S 56.5138 32.6697 60.6639
|
| 92 |
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S 56.4615 32.5381 60.5043
|
| 93 |
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S 56.4442 32.4466 60.4138
|
| 94 |
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S 56.4109 32.3650 60.3491
|
| 95 |
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S 56.4238 32.3144 60.2425
|
| 96 |
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S 56.4234 32.3393 60.1761
|
| 97 |
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S 56.4314 32.3341 60.1198
|
| 98 |
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S 56.4397 32.3672 60.0575
|
| 99 |
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S 56.4221 32.3313 59.9996
|
| 100 |
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S 56.4053 32.2417 60.0333
|
| 101 |
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S 56.3738 32.1590 60.1746
|
| 102 |
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S 56.4789 32.0816 60.2473
|
| 103 |
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S 56.5208 32.0421 60.3067
|
| 104 |
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S 56.5055 31.9855 60.3562
|
| 105 |
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S 56.4233 31.9354 60.3333
|
| 106 |
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S 56.4187 31.8582 60.4109
|
| 107 |
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S 56.4520 31.7803 60.5357
|
| 108 |
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S 56.4927 31.6029 60.6506
|
| 109 |
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S 56.5753 31.3799 60.7540
|
| 110 |
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S 56.6302 31.2299 60.8344
|
| 111 |
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S 56.6666 31.1578 60.9053
|
| 112 |
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S 56.6773 31.1188 60.9685
|
| 113 |
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S 56.7301 31.0935 61.1135
|
| 114 |
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S 56.7865 31.1215 61.3490
|
| 115 |
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S 56.8167 31.1288 61.5046
|
| 116 |
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S 56.7622 31.1133 61.6606
|
| 117 |
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S 56.7614 31.1111 61.6802
|
| 118 |
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S 56.7484 31.1995 61.5618
|
| 119 |
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S 56.6801 31.2679 61.5065
|
| 120 |
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S 56.5805 31.3342 61.6373
|
| 121 |
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S 56.5073 31.3767 61.8040
|
| 122 |
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S 56.5294 31.3502 61.9761
|
| 123 |
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S 56.6373 31.3386 62.1072
|
| 124 |
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S 56.7757 31.3447 62.1994
|
| 125 |
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S 56.8534 31.4619 62.3245
|
| 126 |
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S 56.8285 31.5584 62.4286
|
| 127 |
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S 56.8450 31.6252 62.5070
|
| 128 |
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S 56.8479 31.7419 62.5879
|
| 129 |
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S 56.8450 31.8862 62.7127
|
| 130 |
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S 56.8113 32.0384 62.8422
|
| 131 |
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S 56.8352 32.2099 62.9938
|
| 132 |
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S 56.8482 32.4059 63.0358
|
| 133 |
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S 56.8759 32.6045 62.9728
|
| 134 |
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S 56.8702 32.7537 62.9576
|
| 135 |
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S 56.8899 32.8525 62.9571
|
| 136 |
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S 56.9364 32.9290 62.9695
|
| 137 |
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|
| 138 |
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S 56.8181 33.0620 63.0370
|
| 139 |
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S 56.7443 33.0864 63.0398
|
| 140 |
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S 56.7065 33.1147 63.1262
|
| 141 |
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S 56.7112 33.1693 63.0566
|
| 142 |
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S 56.6044 33.2580 62.9649
|
| 143 |
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S 56.5435 33.3138 63.0394
|
| 144 |
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S 56.6216 33.3633 63.1314
|
| 145 |
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S 56.6849 33.3941 63.1677
|
| 146 |
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S 56.7716 33.4152 63.2584
|
| 147 |
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S 56.8821 33.4486 63.3872
|
| 148 |
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S 56.9217 33.4587 63.3801
|
| 149 |
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S 56.8548 33.5026 63.3619
|
| 150 |
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S 56.7613 33.6151 63.3375
|
| 151 |
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S 56.6903 33.7189 63.3603
|
| 152 |
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S 56.6365 33.6805 63.4415
|
| 153 |
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S 56.5896 33.5567 63.4863
|
| 154 |
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S 56.5849 33.4745 63.6548
|
| 155 |
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S 56.5825 33.3866 63.7580
|
| 156 |
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S 56.5684 33.3026 63.8504
|
| 157 |
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S 56.5727 33.2236 63.8798
|
| 158 |
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S 56.5587 33.1147 63.8880
|
| 159 |
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S 56.4760 33.0094 63.9141
|
| 160 |
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S 56.4275 32.8051 63.8449
|
| 161 |
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S 56.3803 32.5501 63.8439
|
| 162 |
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S 56.3406 32.3244 63.7578
|
| 163 |
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S 56.2398 32.0890 63.6266
|
| 164 |
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S 56.2106 31.8940 63.5431
|
| 165 |
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S 56.2732 31.7013 63.4899
|
| 166 |
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S 56.3298 31.5768 63.4495
|
| 167 |
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S 56.3293 31.4867 63.5210
|
| 168 |
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S 56.3055 31.4541 63.6163
|
| 169 |
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S 56.3852 31.3837 63.7305
|
| 170 |
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S 56.5561 31.2491 63.7357
|
| 171 |
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|
| 172 |
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|
| 173 |
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S 56.6187 30.9268 63.5601
|
| 174 |
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S 56.5491 30.8564 63.4758
|
| 175 |
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|
| 176 |
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S 56.6687 30.6466 63.5093
|
| 177 |
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|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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S 56.4158 30.3607 63.5846
|
| 187 |
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S 56.4315 30.1609 63.4759
|
1q84_ligand_native_291/MCpath7.xyz
ADDED
|
@@ -0,0 +1,248 @@
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| 1 |
+
246
|
| 2 |
+
246
|
| 3 |
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S 55.7216 34.7243 61.7654
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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S 55.8000 34.6540 61.7486
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| 13 |
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S 55.8365 34.5602 61.7859
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| 14 |
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S 55.7805 34.4754 61.8766
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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 55.6507 34.4724 61.4366
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| 23 |
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S 55.5823 34.4880 61.4919
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| 24 |
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S 55.6011 34.5490 61.4898
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| 25 |
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| 26 |
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S 55.6724 34.6247 61.5479
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| 27 |
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S 55.5770 34.6909 61.6519
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| 28 |
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S 55.4603 34.7232 61.6515
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| 29 |
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S 55.3957 34.7442 61.6901
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| 30 |
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S 55.4055 34.7641 61.6627
|
| 31 |
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S 55.4436 34.7443 61.6114
|
| 32 |
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S 55.5322 34.7104 61.5348
|
| 33 |
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S 55.5612 34.6130 61.4954
|
| 34 |
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S 55.5409 34.5283 61.5107
|
| 35 |
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S 55.4949 34.5205 61.4674
|
| 36 |
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S 55.4927 34.4907 61.4463
|
| 37 |
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S 55.5506 34.4990 61.4408
|
| 38 |
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S 55.5748 34.4985 61.4053
|
| 39 |
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S 55.5571 34.5090 61.4162
|
| 40 |
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S 55.5369 34.5566 61.3437
|
| 41 |
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S 55.5186 34.6210 61.3099
|
| 42 |
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S 55.4969 34.5806 61.3109
|
| 43 |
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S 55.4317 34.5252 61.3266
|
| 44 |
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S 55.4067 34.5493 61.3707
|
| 45 |
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S 55.3553 34.5487 61.5109
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| 46 |
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S 55.3085 34.5257 61.6842
|
| 47 |
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S 55.3319 34.5193 61.6488
|
| 48 |
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S 55.3506 34.4877 61.6286
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| 49 |
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S 55.3581 34.4360 61.5232
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| 50 |
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S 55.3810 34.4414 61.4988
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| 51 |
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S 55.3259 34.4522 61.5255
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| 52 |
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S 55.3080 34.4753 61.5255
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| 53 |
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S 55.3848 34.5233 61.5133
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| 54 |
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| 55 |
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| 56 |
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S 55.4943 34.5596 61.4594
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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S 55.4586 34.3684 61.2680
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| 63 |
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S 55.4786 34.3790 61.2091
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| 64 |
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S 55.4195 34.3403 61.1821
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| 65 |
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S 55.3794 34.3098 61.0995
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| 66 |
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S 55.4202 34.3095 61.1201
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| 67 |
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S 55.4879 34.3682 61.2361
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| 68 |
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S 55.5342 34.4395 61.3217
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| 69 |
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S 55.5634 34.4370 61.3931
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| 70 |
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S 55.5671 34.3031 61.4555
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| 71 |
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S 55.5558 34.2996 61.4444
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| 72 |
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S 55.5316 34.3690 61.4350
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| 73 |
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S 55.4963 34.3906 61.4407
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| 74 |
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S 55.4700 34.3725 61.4881
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| 75 |
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S 55.4251 34.3650 61.5622
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| 76 |
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S 55.4622 34.4609 61.5917
|
| 77 |
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S 55.4648 34.4990 61.5713
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| 78 |
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S 55.4030 34.5046 61.5572
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| 79 |
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S 55.2703 34.4894 61.5440
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| 80 |
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S 55.1858 34.4989 61.5926
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| 81 |
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S 55.2593 34.4989 61.6359
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| 82 |
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S 55.3843 34.4470 61.6682
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| 83 |
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S 55.4452 34.3681 61.6187
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| 84 |
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S 55.4394 34.3745 61.5637
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| 85 |
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S 55.4191 34.3446 61.5663
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| 86 |
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S 55.4275 34.2776 61.6048
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| 87 |
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S 55.5023 34.3242 61.6665
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| 88 |
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S 55.4760 34.4382 61.7170
|
| 89 |
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S 55.4671 34.4774 61.7241
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| 90 |
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S 55.4806 34.4783 61.6756
|
| 91 |
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S 55.4462 34.4986 61.5937
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| 92 |
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S 55.4166 34.6168 61.5015
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| 93 |
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S 55.4071 34.7589 61.3888
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| 94 |
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S 55.3949 34.8295 61.3918
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| 95 |
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S 55.4413 34.6973 61.3705
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| 96 |
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S 55.4971 34.4997 61.3111
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| 97 |
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S 55.4741 34.3295 61.2493
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| 98 |
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S 55.4551 34.2660 61.1874
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| 99 |
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S 55.4920 34.1412 61.1796
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| 100 |
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S 55.5900 33.5939 61.1882
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| 101 |
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S 55.8627 32.9283 61.1573
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| 102 |
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S 56.1074 32.6419 61.1642
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| 103 |
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S 56.2041 32.5171 61.2553
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| 104 |
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S 56.2843 32.3598 61.4505
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| 105 |
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S 56.3628 32.1507 61.6851
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| 106 |
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S 56.3818 32.0877 61.8023
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| 107 |
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| 108 |
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| 109 |
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S 56.4787 32.3885 61.7211
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| 110 |
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| 111 |
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S 56.6840 32.3107 61.6891
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| 112 |
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S 56.7365 32.2042 61.7317
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 119 |
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| 128 |
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| 132 |
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| 143 |
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| 144 |
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| 149 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 178 |
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| 179 |
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| 180 |
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| 182 |
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| 183 |
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| 184 |
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| 185 |
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| 186 |
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| 189 |
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| 190 |
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| 192 |
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| 195 |
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| 196 |
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S 53.7378 30.3423 61.5572
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| 197 |
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| 198 |
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S 53.7687 30.2233 61.4830
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| 199 |
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S 53.8124 30.2490 61.4607
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| 200 |
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S 53.8799 30.2476 61.4981
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| 201 |
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S 53.8732 30.1765 61.5939
|
| 202 |
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S 53.9426 30.0878 61.6275
|
| 203 |
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S 53.9645 29.9760 61.5962
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| 204 |
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S 53.8958 29.8590 61.5857
|
| 205 |
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S 53.8169 29.8104 61.5392
|
| 206 |
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S 53.7520 29.7833 61.4680
|
| 207 |
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S 53.6934 29.7172 61.4604
|
| 208 |
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S 53.6345 29.6353 61.4535
|
| 209 |
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S 53.5638 29.5597 61.4122
|
| 210 |
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S 53.4966 29.5790 61.4075
|
| 211 |
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S 53.4268 29.5188 61.4273
|
| 212 |
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S 53.3682 29.3839 61.4786
|
| 213 |
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S 53.3940 29.2935 61.5248
|
| 214 |
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S 53.4326 29.2480 61.5391
|
| 215 |
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S 53.4906 29.2238 61.5948
|
| 216 |
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S 53.5684 29.1260 61.5429
|
| 217 |
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S 53.6846 29.0265 61.5390
|
| 218 |
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S 53.7390 29.0474 61.4772
|
| 219 |
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S 53.8199 29.1005 61.4898
|
| 220 |
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S 53.8762 29.1314 61.5012
|
| 221 |
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S 53.8494 29.1564 61.4881
|
| 222 |
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S 53.7756 29.1277 61.4226
|
| 223 |
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S 53.6980 29.0168 61.3690
|
| 224 |
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S 53.6983 28.8995 61.2918
|
| 225 |
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S 53.7991 28.7919 61.2614
|
| 226 |
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S 53.8874 28.6753 61.2654
|
| 227 |
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S 53.9072 28.5548 61.2957
|
| 228 |
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S 53.8815 28.4601 61.4228
|
| 229 |
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S 53.8616 28.3304 61.4896
|
| 230 |
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S 53.9010 28.3020 61.5470
|
| 231 |
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S 53.8724 28.3791 61.5543
|
| 232 |
+
S 53.8170 28.3763 61.5132
|
| 233 |
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S 53.8112 28.3419 61.5849
|
| 234 |
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S 53.7514 28.3015 61.6760
|
| 235 |
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S 53.7327 28.3342 61.7140
|
| 236 |
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S 53.7116 28.3123 61.6984
|
| 237 |
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S 53.7605 28.3061 61.7258
|
| 238 |
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S 53.8803 28.2325 61.6938
|
| 239 |
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S 53.9512 28.1807 61.5841
|
| 240 |
+
S 54.0526 28.0868 61.5515
|
| 241 |
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S 54.2083 28.0077 61.6146
|
| 242 |
+
S 54.2548 28.0180 61.6654
|
| 243 |
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S 54.3211 28.0843 61.6936
|
| 244 |
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S 54.4452 28.0805 61.6467
|
| 245 |
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S 54.6005 28.1244 61.5575
|
| 246 |
+
S 54.6913 28.1514 61.5489
|
| 247 |
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S 54.8338 28.1279 61.5003
|
| 248 |
+
S 54.9896 28.0628 61.4104
|
1q84_ligand_native_291/MCpath8.xyz
ADDED
|
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| 1 |
+
393
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| 2 |
+
393
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| 3 |
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| 33 |
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S 55.4986 34.7902 61.3576
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S 55.3955 34.5656 61.4766
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S 55.4106 34.5872 61.4865
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S 55.4474 34.6612 61.4476
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S 55.4964 34.6871 61.4843
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S 55.6078 34.6629 61.5712
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S 55.7376 34.5903 61.5700
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S 55.6791 34.5530 61.4697
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S 55.5934 34.5453 61.4221
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S 55.4734 34.3937 61.4836
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S 55.4538 34.4305 61.4383
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S 55.4832 34.4447 61.3814
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S 55.4684 34.3557 61.4944
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S 55.2995 34.2296 61.5601
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S 55.4501 34.3265 61.5735
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S 55.5257 34.3833 61.6273
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S 55.4786 34.3587 61.6323
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S 55.4578 34.3682 61.5257
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S 55.4183 34.4128 61.4070
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S 55.3626 34.4669 61.4172
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| 94 |
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S 55.3288 34.5010 61.5314
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S 55.3604 34.5118 61.5780
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S 55.4204 34.4666 61.5671
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S 55.4413 34.4831 61.5307
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S 55.4495 34.5529 61.4783
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S 55.4877 34.6178 61.4835
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S 55.5239 34.6601 61.5183
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S 55.6108 34.6645 61.5494
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S 55.6343 34.6213 61.5446
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S 55.6484 34.5302 61.5451
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S 55.6705 34.4277 61.5231
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S 55.7195 34.3810 61.5274
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S 55.6819 34.3560 61.5237
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S 55.6330 34.3481 61.5019
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S 55.5893 34.3988 61.5056
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S 55.5579 34.5295 61.5519
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| 110 |
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S 55.6107 34.5505 61.6073
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S 55.6390 34.5161 61.5997
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S 55.6288 34.4728 61.6396
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S 55.5832 34.4076 61.6419
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S 55.5022 34.3562 61.6207
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S 55.4890 34.2907 61.6531
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S 55.4798 34.2450 61.6778
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S 55.4598 34.2456 61.6655
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S 55.3796 34.3363 61.6313
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S 55.2540 34.4477 61.6762
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S 55.6689 34.6303 61.4825
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S 55.6975 34.6042 61.5927
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S 55.6507 34.6583 61.7282
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S 55.3755 34.5689 61.7681
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S 55.1996 34.4387 61.7544
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S 55.1520 34.3808 61.6911
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| 222 |
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S 55.1900 34.3605 61.6230
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S 56.4041 32.2545 61.4187
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