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- .gitattributes +39 -0
- 1efc_ligand_native_689/MCpath1.xyz +24 -0
- 1efc_ligand_native_689/MCpath10.xyz +93 -0
- 1efc_ligand_native_689/MCpath14.xyz +101 -0
- 1efc_ligand_native_689/MCpath15.xyz +131 -0
- 1efc_ligand_native_689/MCpath16.xyz +98 -0
- 1efc_ligand_native_689/MCpath17.xyz +110 -0
- 1efc_ligand_native_689/MCpath18.xyz +15 -0
- 1efc_ligand_native_689/MCpath19.xyz +104 -0
- 1efc_ligand_native_689/MCpath2.xyz +30 -0
- 1efc_ligand_native_689/MCpath20.xyz +78 -0
- 1efc_ligand_native_689/MCpath21.xyz +53 -0
- 1efc_ligand_native_689/MCpath24.xyz +60 -0
- 1efc_ligand_native_689/MCpath25.xyz +40 -0
- 1efc_ligand_native_689/MCpath26.xyz +77 -0
- 1efc_ligand_native_689/MCpath27.xyz +44 -0
- 1efc_ligand_native_689/MCpath29.xyz +12 -0
- 1efc_ligand_native_689/MCpath3.xyz +91 -0
- 1efc_ligand_native_689/MCpath30.xyz +77 -0
- 1efc_ligand_native_689/MCpath31.xyz +120 -0
- 1efc_ligand_native_689/MCpath32.xyz +140 -0
- 1efc_ligand_native_689/MCpath33.xyz +137 -0
- 1efc_ligand_native_689/MCpath35.xyz +22 -0
- 1efc_ligand_native_689/MCpath36.xyz +117 -0
- 1efc_ligand_native_689/MCpath38.xyz +63 -0
- 1efc_ligand_native_689/MCpath39.xyz +128 -0
- 1efc_ligand_native_689/MCpath4.xyz +101 -0
- 1efc_ligand_native_689/MCpath40.xyz +33 -0
- 1efc_ligand_native_689/MCpath41.xyz +73 -0
- 1efc_ligand_native_689/MCpath42.xyz +6 -0
- 1efc_ligand_native_689/MCpath43.xyz +9 -0
- 1efc_ligand_native_689/MCpath44.xyz +70 -0
- 1efc_ligand_native_689/MCpath46.xyz +57 -0
- 1efc_ligand_native_689/MCpath47.xyz +110 -0
- 1efc_ligand_native_689/MCpath5.xyz +102 -0
- 1efc_ligand_native_689/MCpath50.xyz +31 -0
- 1efc_ligand_native_689/MCpath6.xyz +34 -0
- 1efc_ligand_native_689/MCpath7.xyz +50 -0
- 1efc_ligand_native_689/MCpath8.xyz +31 -0
- 1efc_ligand_native_689/MCpath9.xyz +113 -0
- 1efc_ligand_native_689/Pro_lig1.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig10.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig14.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig15.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig16.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig17.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig18.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig19.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig2.h5md +3 -0
- 1efc_ligand_native_689/Pro_lig20.h5md +3 -0
.gitattributes
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1efc_ligand_GTPYs_690_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1efc_ligand_native_689/MCpath1.xyz
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1efc_ligand_native_689/MCpath10.xyz
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1efc_ligand_native_689/MCpath14.xyz
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|
| 1 |
+
99
|
| 2 |
+
99
|
| 3 |
+
S 40.5856 53.3735 91.2452
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| 4 |
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| 5 |
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|
| 6 |
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S 40.6039 53.5017 91.6025
|
| 7 |
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S 40.5849 53.5616 91.6200
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| 8 |
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S 40.3937 53.5753 91.5795
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| 9 |
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S 40.1380 53.5593 91.5140
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| 10 |
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| 11 |
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| 12 |
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S 40.0319 53.5888 91.4130
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| 13 |
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S 40.0533 53.6453 91.3131
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| 14 |
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S 40.1368 53.5049 91.1552
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 40.1891 53.5309 91.2840
|
| 18 |
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S 40.2305 53.7449 91.3136
|
| 19 |
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S 40.3794 53.8347 91.3540
|
| 20 |
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S 40.4322 53.7693 91.4287
|
| 21 |
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S 40.4091 53.8281 91.6670
|
| 22 |
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S 40.3164 53.9649 91.9120
|
| 23 |
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S 40.4662 54.1112 92.0729
|
| 24 |
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S 40.4885 54.2446 92.3034
|
| 25 |
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S 40.4177 54.2402 92.5028
|
| 26 |
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S 40.3999 54.2047 92.6043
|
| 27 |
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S 40.4723 54.1576 92.5288
|
| 28 |
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S 40.5616 54.2190 92.5178
|
| 29 |
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S 40.6823 54.2625 92.5503
|
| 30 |
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S 40.6173 54.2818 92.6381
|
| 31 |
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S 40.5411 54.4061 92.6977
|
| 32 |
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S 40.5514 54.4477 92.6734
|
| 33 |
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S 40.6564 54.5158 92.7775
|
| 34 |
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S 40.6259 54.5615 92.9884
|
| 35 |
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S 40.5089 54.5064 93.2206
|
| 36 |
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S 40.4732 54.5055 93.5637
|
| 37 |
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S 40.4512 54.3935 93.8298
|
| 38 |
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S 40.5043 54.3256 94.0358
|
| 39 |
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S 40.4863 54.2444 94.1758
|
| 40 |
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S 40.4630 54.1077 94.2851
|
| 41 |
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S 40.5267 53.9400 94.3669
|
| 42 |
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S 40.5398 53.8469 94.4816
|
| 43 |
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S 40.5199 53.6895 94.5825
|
| 44 |
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S 40.5248 53.4837 94.6408
|
| 45 |
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S 40.5203 53.4564 94.8031
|
| 46 |
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S 40.5520 53.4931 94.9209
|
| 47 |
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S 40.5133 53.4587 94.9281
|
| 48 |
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S 40.5105 53.4955 94.9389
|
| 49 |
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S 40.4629 53.5392 95.0053
|
| 50 |
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S 40.3608 53.6840 95.1710
|
| 51 |
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S 40.2535 53.9390 95.3917
|
| 52 |
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S 40.2192 54.3005 95.4855
|
| 53 |
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S 40.1974 54.5379 95.4316
|
| 54 |
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S 40.0914 54.7355 95.4415
|
| 55 |
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S 39.9327 54.8490 95.5147
|
| 56 |
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S 39.7567 54.8734 95.5323
|
| 57 |
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S 39.5783 54.9161 95.5507
|
| 58 |
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S 39.4249 54.9760 95.6436
|
| 59 |
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S 39.3426 54.9949 95.7578
|
| 60 |
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S 39.4227 54.9136 95.9240
|
| 61 |
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S 39.5274 54.9012 96.0658
|
| 62 |
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S 39.6414 54.8893 96.2606
|
| 63 |
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S 39.7625 54.8342 96.4478
|
| 64 |
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S 39.8257 54.8649 96.6021
|
| 65 |
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S 39.8750 54.9301 96.7355
|
| 66 |
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S 39.9326 54.8867 96.9207
|
| 67 |
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S 40.0178 54.8008 97.1634
|
| 68 |
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S 40.0758 54.6480 97.3204
|
| 69 |
+
S 39.9378 54.6095 97.3176
|
| 70 |
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S 39.7607 54.5097 97.2337
|
| 71 |
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S 39.7126 54.3731 97.2520
|
| 72 |
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S 39.6870 54.3262 97.3367
|
| 73 |
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S 39.6019 54.2496 97.3964
|
| 74 |
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S 39.4871 54.1948 97.4888
|
| 75 |
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S 39.3028 54.1913 97.5618
|
| 76 |
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S 39.2138 54.1689 97.5627
|
| 77 |
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S 39.1863 54.1290 97.5232
|
| 78 |
+
S 39.0685 54.0393 97.5079
|
| 79 |
+
S 38.9276 53.9969 97.4503
|
| 80 |
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S 38.7356 54.0465 97.4000
|
| 81 |
+
S 38.6364 54.0953 97.3155
|
| 82 |
+
S 38.4994 54.1632 97.2343
|
| 83 |
+
S 38.3211 54.2352 97.1881
|
| 84 |
+
S 38.2175 54.3484 97.1247
|
| 85 |
+
S 38.1253 54.4403 97.1687
|
| 86 |
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S 37.9858 54.4051 97.1601
|
| 87 |
+
S 37.7869 54.3699 97.1959
|
| 88 |
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S 37.4895 54.3850 97.2145
|
| 89 |
+
S 37.3060 54.4395 97.2201
|
| 90 |
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S 37.1091 54.4759 97.1646
|
| 91 |
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S 37.0547 54.4944 97.1900
|
| 92 |
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S 36.9409 54.6718 97.1596
|
| 93 |
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S 37.0057 54.7679 97.1556
|
| 94 |
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S 37.0314 54.6593 97.3321
|
| 95 |
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S 36.9780 54.6072 97.5339
|
| 96 |
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S 36.8280 54.5202 97.7415
|
| 97 |
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S 36.6027 54.5184 97.8863
|
| 98 |
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S 36.3883 54.5302 98.0716
|
| 99 |
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S 36.2403 54.5062 98.2466
|
| 100 |
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S 36.2319 54.3820 98.5015
|
| 101 |
+
S 36.1691 54.4516 98.6810
|
1efc_ligand_native_689/MCpath15.xyz
ADDED
|
@@ -0,0 +1,131 @@
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|
| 1 |
+
129
|
| 2 |
+
129
|
| 3 |
+
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|
| 4 |
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|
| 5 |
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|
| 6 |
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S 40.3285 53.0149 91.5365
|
| 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 39.8999 53.3663 91.3604
|
| 13 |
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|
| 14 |
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|
| 15 |
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S 39.9844 53.5332 91.7112
|
| 16 |
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|
| 17 |
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S 39.8530 53.4354 91.8944
|
| 18 |
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S 39.7603 53.4315 92.0679
|
| 19 |
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|
| 20 |
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|
| 21 |
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S 39.5542 53.7293 92.5346
|
| 22 |
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S 39.5101 53.7724 92.5989
|
| 23 |
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S 39.8001 53.9364 92.5085
|
| 24 |
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S 39.8932 54.1320 92.3647
|
| 25 |
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S 39.9857 54.3247 92.2119
|
| 26 |
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S 40.0834 54.3655 92.0859
|
| 27 |
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S 40.1896 54.3979 92.0023
|
| 28 |
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S 40.4456 54.4762 92.0292
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 40.6601 54.6778 92.4280
|
| 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 40.5728 54.4559 92.7613
|
| 38 |
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S 40.5977 54.3257 93.0050
|
| 39 |
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S 40.5361 54.2472 93.0992
|
| 40 |
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|
| 41 |
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|
| 42 |
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S 40.3930 54.1371 93.7379
|
| 43 |
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S 40.4565 54.1509 93.9045
|
| 44 |
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S 40.4887 54.0378 94.0793
|
| 45 |
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S 40.4792 53.9089 94.2034
|
| 46 |
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S 40.5418 53.8345 94.3032
|
| 47 |
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S 40.5474 53.6783 94.3529
|
| 48 |
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S 40.5003 53.5333 94.2993
|
| 49 |
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S 40.5919 53.3248 94.2553
|
| 50 |
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S 40.6307 53.2316 94.2911
|
| 51 |
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S 40.5887 53.1845 94.2613
|
| 52 |
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S 40.5604 53.1578 94.3223
|
| 53 |
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S 40.6231 53.2407 94.4755
|
| 54 |
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S 40.7298 53.3381 94.5720
|
| 55 |
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S 40.7954 53.4023 94.5747
|
| 56 |
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S 40.9124 53.4238 94.5977
|
| 57 |
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S 40.7893 53.3560 94.6740
|
| 58 |
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S 40.5950 53.2457 94.8035
|
| 59 |
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S 40.4912 53.1173 94.9574
|
| 60 |
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S 40.3870 53.0436 95.2026
|
| 61 |
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S 40.2502 53.1080 95.4704
|
| 62 |
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S 40.2243 53.2709 95.7300
|
| 63 |
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S 40.2293 53.4181 95.9077
|
| 64 |
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S 40.2349 53.5326 96.0446
|
| 65 |
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S 40.1586 53.5496 96.1881
|
| 66 |
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S 40.0459 53.5856 96.3379
|
| 67 |
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S 39.8725 53.6619 96.4207
|
| 68 |
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S 39.7338 53.7939 96.3842
|
| 69 |
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S 39.6205 53.7928 96.4028
|
| 70 |
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S 39.2841 53.4670 96.5126
|
| 71 |
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S 39.2049 53.0689 96.5705
|
| 72 |
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S 39.1138 52.7131 96.4750
|
| 73 |
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S 38.8708 52.4772 96.3027
|
| 74 |
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S 38.5487 52.3353 96.3413
|
| 75 |
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S 38.3296 52.2198 96.3572
|
| 76 |
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S 38.1456 52.1686 96.3625
|
| 77 |
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S 38.0541 52.1024 96.3673
|
| 78 |
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S 37.9445 51.9853 96.2604
|
| 79 |
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S 37.7215 51.9383 96.1141
|
| 80 |
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S 37.4541 51.9775 95.9999
|
| 81 |
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S 37.2674 52.1163 95.8150
|
| 82 |
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S 37.1229 52.3249 95.6759
|
| 83 |
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S 37.0248 52.5506 95.7190
|
| 84 |
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S 36.9721 52.6770 95.5928
|
| 85 |
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S 36.9029 52.8107 95.5181
|
| 86 |
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S 36.8234 52.8938 95.5689
|
| 87 |
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S 36.7962 52.8940 95.4867
|
| 88 |
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S 36.9079 52.8747 95.3489
|
| 89 |
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S 36.9874 52.8614 95.1922
|
| 90 |
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S 37.0275 52.8771 95.2731
|
| 91 |
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S 37.0878 52.8556 95.3599
|
| 92 |
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S 37.0152 52.8478 95.4651
|
| 93 |
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S 36.9044 52.7514 95.6501
|
| 94 |
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S 36.7803 52.7379 95.8980
|
| 95 |
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S 36.5662 52.7966 96.1408
|
| 96 |
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S 36.3914 52.7509 96.4200
|
| 97 |
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S 36.1917 52.7170 96.6438
|
| 98 |
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S 36.0672 52.6802 96.7574
|
| 99 |
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S 35.9701 52.7265 96.8896
|
| 100 |
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S 35.9076 52.8362 96.9286
|
| 101 |
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S 35.8586 52.7813 96.9417
|
| 102 |
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S 35.8550 52.6918 96.8946
|
| 103 |
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S 35.8182 52.6234 96.8533
|
| 104 |
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S 35.8214 52.5681 96.7457
|
| 105 |
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S 35.7872 52.5799 96.6740
|
| 106 |
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S 35.7453 52.6710 96.5609
|
| 107 |
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S 35.6299 52.7489 96.5103
|
| 108 |
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S 35.5310 52.8270 96.3978
|
| 109 |
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S 35.4455 52.7563 96.2686
|
| 110 |
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S 35.3888 52.7379 96.2852
|
| 111 |
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S 35.1903 52.7527 96.3768
|
| 112 |
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S 35.0012 52.7576 96.3961
|
| 113 |
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S 34.6925 52.8204 96.3504
|
| 114 |
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S 34.4071 52.9100 96.2894
|
| 115 |
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S 34.2313 53.0826 96.2750
|
| 116 |
+
S 34.0527 53.2912 96.3244
|
| 117 |
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S 33.9076 53.5685 96.4403
|
| 118 |
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S 33.8049 53.9006 96.4384
|
| 119 |
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S 33.7104 54.0935 96.5395
|
| 120 |
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S 33.7262 54.1762 96.7244
|
| 121 |
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S 33.7628 54.1425 96.8988
|
| 122 |
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S 33.9243 54.0578 96.9796
|
| 123 |
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S 34.0666 53.9220 97.3005
|
| 124 |
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S 34.1142 53.9890 97.5178
|
| 125 |
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S 34.0022 54.1120 97.7140
|
| 126 |
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S 33.8390 54.2434 97.8025
|
| 127 |
+
S 33.6415 54.3928 97.8280
|
| 128 |
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S 33.4441 54.3485 97.9966
|
| 129 |
+
S 33.2860 54.3612 98.2643
|
| 130 |
+
S 33.1476 54.3153 98.5244
|
| 131 |
+
S 32.9372 54.4441 98.6748
|
1efc_ligand_native_689/MCpath16.xyz
ADDED
|
@@ -0,0 +1,98 @@
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|
| 1 |
+
96
|
| 2 |
+
96
|
| 3 |
+
S 41.0212 53.4791 91.7124
|
| 4 |
+
S 41.0430 53.5204 91.7032
|
| 5 |
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S 40.9507 53.5499 91.6413
|
| 6 |
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S 40.8917 53.5980 91.5625
|
| 7 |
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S 40.8867 53.6242 91.6346
|
| 8 |
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S 40.9040 53.5908 91.7524
|
| 9 |
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S 40.9943 53.4902 91.9364
|
| 10 |
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S 40.9330 53.4398 92.0657
|
| 11 |
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S 40.9111 53.4062 92.0741
|
| 12 |
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S 40.9293 53.3412 92.0510
|
| 13 |
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S 40.9799 53.2825 92.0530
|
| 14 |
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S 41.0975 53.2357 91.9703
|
| 15 |
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S 41.0857 53.2383 92.0286
|
| 16 |
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S 41.0038 53.2479 92.1810
|
| 17 |
+
S 40.8415 53.2603 92.2574
|
| 18 |
+
S 40.6720 53.3107 92.2787
|
| 19 |
+
S 40.5806 53.3310 92.4276
|
| 20 |
+
S 40.4822 53.4326 92.5826
|
| 21 |
+
S 40.3974 53.5645 92.7717
|
| 22 |
+
S 40.4099 53.6933 92.8915
|
| 23 |
+
S 40.4418 53.8124 93.0113
|
| 24 |
+
S 40.4808 53.9084 93.2059
|
| 25 |
+
S 40.4389 53.9991 93.3743
|
| 26 |
+
S 40.3594 54.1304 93.4961
|
| 27 |
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S 40.3130 54.2467 93.5827
|
| 28 |
+
S 40.2961 54.2747 93.5164
|
| 29 |
+
S 40.2674 54.3084 93.5046
|
| 30 |
+
S 40.3507 54.2861 93.4062
|
| 31 |
+
S 40.4449 54.1889 93.3401
|
| 32 |
+
S 40.6361 54.1852 93.3011
|
| 33 |
+
S 40.6896 54.1921 93.2589
|
| 34 |
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S 40.7616 54.1897 93.2820
|
| 35 |
+
S 40.7703 54.2209 93.5275
|
| 36 |
+
S 40.7910 54.2535 93.6526
|
| 37 |
+
S 40.7511 54.3000 93.6446
|
| 38 |
+
S 40.6247 54.3392 93.7629
|
| 39 |
+
S 40.5264 54.3496 94.0320
|
| 40 |
+
S 40.5010 54.4909 94.2475
|
| 41 |
+
S 40.5071 54.4347 94.4287
|
| 42 |
+
S 40.5274 54.2059 94.5630
|
| 43 |
+
S 40.6041 54.1295 94.6582
|
| 44 |
+
S 40.6544 54.1139 94.7095
|
| 45 |
+
S 40.5504 54.1433 94.7473
|
| 46 |
+
S 40.3517 54.2491 94.6296
|
| 47 |
+
S 40.3244 54.3378 94.5470
|
| 48 |
+
S 40.3849 54.3626 94.5937
|
| 49 |
+
S 40.3168 54.3521 94.5978
|
| 50 |
+
S 40.2329 54.3772 94.5863
|
| 51 |
+
S 40.2456 54.4686 94.5440
|
| 52 |
+
S 40.2850 54.5308 94.5498
|
| 53 |
+
S 40.3664 54.5214 94.6806
|
| 54 |
+
S 40.4123 54.4323 94.8550
|
| 55 |
+
S 40.3988 54.4065 95.0759
|
| 56 |
+
S 40.3566 54.3849 95.2722
|
| 57 |
+
S 40.4500 54.4122 95.4980
|
| 58 |
+
S 40.4212 54.5060 95.7340
|
| 59 |
+
S 40.2423 54.5997 95.8964
|
| 60 |
+
S 40.1571 54.5782 95.9525
|
| 61 |
+
S 40.1081 54.5324 96.0840
|
| 62 |
+
S 40.0657 54.9479 96.1438
|
| 63 |
+
S 40.0062 55.2997 96.1407
|
| 64 |
+
S 40.0887 55.4660 95.9711
|
| 65 |
+
S 40.1298 55.6794 95.9608
|
| 66 |
+
S 39.9660 55.4807 95.9985
|
| 67 |
+
S 40.2103 55.5325 95.8993
|
| 68 |
+
S 40.3585 55.8102 95.9446
|
| 69 |
+
S 40.4752 56.0578 96.0248
|
| 70 |
+
S 40.4173 56.2139 96.0859
|
| 71 |
+
S 40.2590 56.2233 96.2755
|
| 72 |
+
S 40.1681 56.3149 96.5750
|
| 73 |
+
S 40.0535 56.6515 96.5912
|
| 74 |
+
S 39.7952 56.8895 96.7750
|
| 75 |
+
S 39.4610 56.9497 96.8506
|
| 76 |
+
S 39.4209 56.9637 96.8755
|
| 77 |
+
S 39.3292 57.0376 96.9371
|
| 78 |
+
S 39.1782 57.1003 97.0081
|
| 79 |
+
S 39.0449 57.1498 96.8810
|
| 80 |
+
S 38.8963 57.3392 96.8686
|
| 81 |
+
S 38.7672 57.3706 96.9454
|
| 82 |
+
S 38.4878 57.3168 97.0808
|
| 83 |
+
S 38.2932 57.3954 97.3758
|
| 84 |
+
S 38.1085 57.3672 97.6680
|
| 85 |
+
S 38.0714 57.2717 97.8228
|
| 86 |
+
S 38.0316 57.1677 97.9417
|
| 87 |
+
S 37.9596 57.0909 97.9720
|
| 88 |
+
S 37.9203 56.9452 98.0471
|
| 89 |
+
S 37.9668 56.8684 98.0408
|
| 90 |
+
S 37.9465 56.7847 97.9569
|
| 91 |
+
S 38.5361 56.8564 98.1131
|
| 92 |
+
S 39.2264 56.8583 98.3927
|
| 93 |
+
S 40.0000 56.8157 98.6778
|
| 94 |
+
S 40.5331 56.7576 98.9221
|
| 95 |
+
S 40.9373 56.7226 99.0329
|
| 96 |
+
S 41.2520 56.8669 99.1945
|
| 97 |
+
S 41.5510 56.9701 99.2926
|
| 98 |
+
S 41.7705 56.9179 99.2190
|
1efc_ligand_native_689/MCpath17.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 41.0617 53.4994 91.7368
|
| 4 |
+
S 41.1528 53.5690 91.7604
|
| 5 |
+
S 41.1789 53.5805 91.7699
|
| 6 |
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S 41.1156 53.5306 91.7707
|
| 7 |
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S 41.0235 53.5414 91.7685
|
| 8 |
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S 40.9878 53.4507 91.8800
|
| 9 |
+
S 41.0344 53.4100 92.0164
|
| 10 |
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S 41.0229 53.5010 92.1562
|
| 11 |
+
S 41.0099 53.5174 92.1961
|
| 12 |
+
S 40.8601 53.4934 92.1832
|
| 13 |
+
S 40.6572 53.5057 92.1062
|
| 14 |
+
S 40.5316 53.5086 92.0381
|
| 15 |
+
S 40.4220 53.5256 92.0330
|
| 16 |
+
S 40.4460 53.4904 91.9896
|
| 17 |
+
S 40.5289 53.4070 91.9154
|
| 18 |
+
S 40.6413 53.3564 91.8544
|
| 19 |
+
S 40.6920 53.3855 91.8812
|
| 20 |
+
S 40.6900 53.3929 91.9783
|
| 21 |
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S 40.6881 53.5082 92.1264
|
| 22 |
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S 40.6868 53.6401 92.2652
|
| 23 |
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S 40.6159 53.6982 92.4587
|
| 24 |
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S 40.5286 53.6231 92.6275
|
| 25 |
+
S 40.4853 53.5198 92.8255
|
| 26 |
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S 40.4889 53.6051 92.9680
|
| 27 |
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S 40.3369 53.6211 93.1049
|
| 28 |
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S 40.3355 53.5783 93.2365
|
| 29 |
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S 40.3700 53.6313 93.4339
|
| 30 |
+
S 40.3767 53.7136 93.5490
|
| 31 |
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S 40.2726 53.7690 93.5853
|
| 32 |
+
S 40.3877 53.7768 93.7201
|
| 33 |
+
S 40.4228 53.8524 93.8224
|
| 34 |
+
S 40.3760 53.9443 93.9381
|
| 35 |
+
S 40.3991 54.1096 94.0461
|
| 36 |
+
S 40.4413 54.2975 93.9996
|
| 37 |
+
S 40.4605 54.3855 94.0326
|
| 38 |
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S 40.4686 54.4001 94.0446
|
| 39 |
+
S 40.4056 54.3976 94.0832
|
| 40 |
+
S 40.4197 54.4651 94.1751
|
| 41 |
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S 40.5139 54.6481 94.0695
|
| 42 |
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S 40.4593 54.7244 94.0466
|
| 43 |
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S 40.4455 54.7122 94.1757
|
| 44 |
+
S 40.2661 54.8258 94.2997
|
| 45 |
+
S 40.2315 55.0379 94.3599
|
| 46 |
+
S 40.2128 55.0047 94.3650
|
| 47 |
+
S 40.1767 54.8715 94.4597
|
| 48 |
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S 40.1933 54.7240 94.5575
|
| 49 |
+
S 40.2835 54.5482 94.7283
|
| 50 |
+
S 40.3696 54.3386 94.8901
|
| 51 |
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S 40.4544 54.2767 95.0794
|
| 52 |
+
S 40.5415 54.2979 95.2082
|
| 53 |
+
S 40.5322 54.4287 95.3109
|
| 54 |
+
S 40.5340 54.4531 95.4841
|
| 55 |
+
S 40.4146 54.4682 95.6446
|
| 56 |
+
S 40.3555 54.4325 95.7288
|
| 57 |
+
S 40.3601 54.4410 95.7374
|
| 58 |
+
S 40.3970 54.5310 95.7667
|
| 59 |
+
S 40.3573 54.5676 95.7927
|
| 60 |
+
S 40.3222 54.5454 95.7750
|
| 61 |
+
S 40.3085 54.6071 95.7765
|
| 62 |
+
S 40.2838 54.6341 95.8805
|
| 63 |
+
S 40.2160 54.7003 95.9918
|
| 64 |
+
S 40.2829 54.8122 95.9281
|
| 65 |
+
S 40.2981 54.8380 95.8722
|
| 66 |
+
S 40.2965 54.8397 95.9639
|
| 67 |
+
S 40.2436 54.8206 96.0614
|
| 68 |
+
S 40.1588 54.8661 96.2257
|
| 69 |
+
S 40.2094 54.7891 96.5370
|
| 70 |
+
S 40.2093 54.7341 96.8655
|
| 71 |
+
S 40.2058 54.6801 97.0663
|
| 72 |
+
S 40.2007 54.6689 97.1529
|
| 73 |
+
S 40.2644 54.6249 97.1155
|
| 74 |
+
S 40.3202 54.6547 97.1178
|
| 75 |
+
S 40.2257 54.6476 97.0799
|
| 76 |
+
S 40.2077 54.6850 97.0514
|
| 77 |
+
S 40.2684 54.6272 97.1090
|
| 78 |
+
S 40.3232 54.5036 97.1999
|
| 79 |
+
S 40.4394 54.3598 97.3514
|
| 80 |
+
S 40.6651 54.2872 97.5401
|
| 81 |
+
S 40.9445 54.1174 97.4558
|
| 82 |
+
S 41.1270 54.0648 97.4556
|
| 83 |
+
S 41.4043 54.0960 97.5546
|
| 84 |
+
S 41.7501 54.1853 97.5366
|
| 85 |
+
S 42.0252 54.2770 97.5392
|
| 86 |
+
S 42.2758 54.4401 97.5681
|
| 87 |
+
S 42.6553 54.5722 97.5282
|
| 88 |
+
S 42.9836 54.7361 97.4758
|
| 89 |
+
S 43.1084 54.7811 97.4257
|
| 90 |
+
S 43.1556 54.8185 97.4238
|
| 91 |
+
S 43.2067 54.8630 97.5263
|
| 92 |
+
S 43.2027 54.7871 97.6056
|
| 93 |
+
S 43.2308 54.5890 97.7999
|
| 94 |
+
S 43.2260 54.5360 97.8675
|
| 95 |
+
S 43.1835 54.5558 97.9452
|
| 96 |
+
S 43.1801 54.4691 98.0063
|
| 97 |
+
S 43.2718 54.3756 98.1003
|
| 98 |
+
S 43.3609 54.5092 98.2671
|
| 99 |
+
S 43.3763 54.5636 98.3490
|
| 100 |
+
S 43.2848 54.4556 98.4819
|
| 101 |
+
S 43.2716 54.3921 98.6698
|
| 102 |
+
S 43.3012 54.3752 98.8761
|
| 103 |
+
S 43.2544 54.3145 99.0212
|
| 104 |
+
S 43.2082 54.2379 99.1344
|
| 105 |
+
S 43.1902 54.2158 99.2628
|
| 106 |
+
S 43.2363 54.2297 99.3317
|
| 107 |
+
S 43.2694 54.2743 99.4068
|
| 108 |
+
S 43.3345 54.1736 99.4730
|
| 109 |
+
S 43.2035 54.1471 99.5650
|
| 110 |
+
S 43.1280 54.3294 99.5909
|
1efc_ligand_native_689/MCpath18.xyz
ADDED
|
@@ -0,0 +1,15 @@
|
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|
| 1 |
+
13
|
| 2 |
+
13
|
| 3 |
+
S 40.6001 53.4656 91.5416
|
| 4 |
+
S 40.5936 53.5199 91.5504
|
| 5 |
+
S 40.6915 53.5023 91.5462
|
| 6 |
+
S 40.8400 53.4746 91.5262
|
| 7 |
+
S 40.8319 53.3905 91.6279
|
| 8 |
+
S 40.8048 53.3656 91.8067
|
| 9 |
+
S 40.6925 53.3111 91.9385
|
| 10 |
+
S 40.5873 53.3540 92.0026
|
| 11 |
+
S 40.6018 53.6284 92.1020
|
| 12 |
+
S 40.5506 53.8318 92.1436
|
| 13 |
+
S 40.5690 53.8481 92.1651
|
| 14 |
+
S 40.5874 53.7665 92.1491
|
| 15 |
+
S 40.5287 54.5286 92.2780
|
1efc_ligand_native_689/MCpath19.xyz
ADDED
|
@@ -0,0 +1,104 @@
|
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|
| 1 |
+
102
|
| 2 |
+
102
|
| 3 |
+
S 40.4950 53.5366 91.5912
|
| 4 |
+
S 40.4037 53.5859 91.5491
|
| 5 |
+
S 40.3235 53.4913 91.5605
|
| 6 |
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S 40.2369 53.4453 91.4889
|
| 7 |
+
S 40.2420 53.4776 91.4605
|
| 8 |
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S 40.3123 53.4693 91.5016
|
| 9 |
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S 40.4270 53.5440 91.4063
|
| 10 |
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S 40.5177 53.7073 91.3511
|
| 11 |
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S 40.5209 53.7947 91.4315
|
| 12 |
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S 40.5158 53.7865 91.5208
|
| 13 |
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S 40.5177 53.8031 91.5965
|
| 14 |
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S 40.5300 53.8641 91.5469
|
| 15 |
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S 40.5258 53.8040 91.4132
|
| 16 |
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S 40.5872 53.6718 91.3579
|
| 17 |
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S 40.5816 53.5447 91.2750
|
| 18 |
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S 40.5550 53.5141 91.2840
|
| 19 |
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S 40.5372 53.4736 91.3077
|
| 20 |
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S 40.5871 53.4666 91.3992
|
| 21 |
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S 40.5587 53.5461 91.5079
|
| 22 |
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S 40.5332 53.6404 91.6246
|
| 23 |
+
S 40.4692 53.5585 91.7516
|
| 24 |
+
S 40.4815 53.5138 92.0280
|
| 25 |
+
S 40.4399 53.6163 92.3239
|
| 26 |
+
S 40.3559 53.6524 92.5714
|
| 27 |
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S 40.3889 53.6819 92.7396
|
| 28 |
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S 40.4299 53.8298 92.8493
|
| 29 |
+
S 40.4634 53.9166 92.9220
|
| 30 |
+
S 40.4987 53.9559 92.9606
|
| 31 |
+
S 40.5689 53.9434 92.9213
|
| 32 |
+
S 40.5627 53.8713 92.8868
|
| 33 |
+
S 40.5620 53.7274 92.9394
|
| 34 |
+
S 40.5631 53.6472 93.0104
|
| 35 |
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S 40.5632 53.5919 93.0785
|
| 36 |
+
S 40.5019 53.5089 93.1693
|
| 37 |
+
S 40.3428 53.4404 93.3806
|
| 38 |
+
S 40.2850 53.4507 93.5817
|
| 39 |
+
S 40.2973 53.4629 93.6623
|
| 40 |
+
S 40.2762 53.6431 93.8023
|
| 41 |
+
S 40.2364 53.6823 93.8608
|
| 42 |
+
S 40.1516 53.7801 93.8151
|
| 43 |
+
S 40.1371 53.8298 93.7994
|
| 44 |
+
S 40.1194 53.8263 93.7422
|
| 45 |
+
S 40.0248 53.7881 93.5896
|
| 46 |
+
S 39.8201 53.7389 93.5064
|
| 47 |
+
S 39.6326 53.6990 93.4458
|
| 48 |
+
S 39.5453 53.6142 93.3720
|
| 49 |
+
S 39.4533 53.5368 93.3124
|
| 50 |
+
S 39.3160 53.4821 93.2123
|
| 51 |
+
S 39.3004 53.5048 93.2518
|
| 52 |
+
S 39.2715 53.5061 93.3757
|
| 53 |
+
S 39.2205 53.4946 93.5215
|
| 54 |
+
S 39.0478 53.5255 93.7119
|
| 55 |
+
S 38.8567 53.4948 93.8832
|
| 56 |
+
S 38.7171 53.4430 93.9236
|
| 57 |
+
S 38.7018 53.4570 93.9588
|
| 58 |
+
S 38.7565 53.4827 93.9583
|
| 59 |
+
S 38.7558 53.4832 93.9580
|
| 60 |
+
S 38.7154 53.4861 93.9566
|
| 61 |
+
S 38.6576 53.4595 94.0211
|
| 62 |
+
S 38.6955 53.4389 94.1598
|
| 63 |
+
S 38.6315 53.4883 94.2649
|
| 64 |
+
S 38.5780 53.4866 94.4576
|
| 65 |
+
S 38.5649 53.5237 94.7415
|
| 66 |
+
S 38.5413 53.4840 94.9592
|
| 67 |
+
S 38.5883 53.5184 95.1515
|
| 68 |
+
S 38.6902 53.5701 95.3390
|
| 69 |
+
S 38.7887 53.6898 95.5291
|
| 70 |
+
S 39.0071 53.7072 95.6479
|
| 71 |
+
S 39.1171 53.6740 95.7441
|
| 72 |
+
S 39.0888 53.7222 95.8422
|
| 73 |
+
S 39.1359 53.8618 95.9635
|
| 74 |
+
S 39.0976 53.9919 96.0334
|
| 75 |
+
S 39.0058 54.1268 96.0495
|
| 76 |
+
S 38.9190 54.2232 96.0750
|
| 77 |
+
S 38.7394 54.2948 96.1165
|
| 78 |
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S 38.6390 54.3138 96.1088
|
| 79 |
+
S 38.6455 54.3008 96.0376
|
| 80 |
+
S 38.6166 54.2974 96.0063
|
| 81 |
+
S 38.5823 54.3492 96.0734
|
| 82 |
+
S 38.5643 54.3809 96.2519
|
| 83 |
+
S 38.4818 54.3854 96.3981
|
| 84 |
+
S 38.3263 54.4118 96.5047
|
| 85 |
+
S 38.1472 54.4999 96.7168
|
| 86 |
+
S 38.0320 54.6185 96.9007
|
| 87 |
+
S 37.9156 54.5540 97.1173
|
| 88 |
+
S 37.7196 54.4579 97.2535
|
| 89 |
+
S 37.5547 54.4017 97.3678
|
| 90 |
+
S 37.4059 54.3616 97.4972
|
| 91 |
+
S 37.2137 54.3796 97.5583
|
| 92 |
+
S 37.1899 54.4629 97.5898
|
| 93 |
+
S 37.2099 54.4912 97.6084
|
| 94 |
+
S 37.2804 54.5930 97.6651
|
| 95 |
+
S 37.3193 54.7317 97.6977
|
| 96 |
+
S 37.4446 54.9017 97.7197
|
| 97 |
+
S 37.4818 54.9557 97.7890
|
| 98 |
+
S 37.4372 54.8529 97.8010
|
| 99 |
+
S 37.3612 54.8021 97.7247
|
| 100 |
+
S 37.3895 54.7154 97.7067
|
| 101 |
+
S 37.4183 54.6541 97.8983
|
| 102 |
+
S 37.3746 54.6148 98.1268
|
| 103 |
+
S 37.2904 54.5712 98.3850
|
| 104 |
+
S 37.2941 54.5496 98.6467
|
1efc_ligand_native_689/MCpath2.xyz
ADDED
|
@@ -0,0 +1,30 @@
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| 1 |
+
28
|
| 2 |
+
28
|
| 3 |
+
S 40.8071 54.0892 92.6172
|
| 4 |
+
S 40.8480 54.0760 92.4606
|
| 5 |
+
S 40.9287 53.9517 92.2788
|
| 6 |
+
S 40.9714 53.8367 92.1635
|
| 7 |
+
S 41.0201 53.8562 92.1232
|
| 8 |
+
S 40.9630 53.8524 92.1355
|
| 9 |
+
S 40.8999 53.9244 92.0878
|
| 10 |
+
S 40.7859 54.0369 92.0605
|
| 11 |
+
S 40.6422 54.1441 92.0742
|
| 12 |
+
S 40.7431 54.1995 92.0899
|
| 13 |
+
S 40.7642 54.1754 92.0683
|
| 14 |
+
S 40.7993 54.1914 92.1164
|
| 15 |
+
S 40.7967 54.2548 92.1139
|
| 16 |
+
S 40.8372 54.3985 92.0820
|
| 17 |
+
S 40.7408 54.6915 92.1165
|
| 18 |
+
S 40.6972 54.7745 92.2821
|
| 19 |
+
S 40.5221 54.7485 92.3577
|
| 20 |
+
S 40.4781 54.6679 92.4329
|
| 21 |
+
S 40.4269 54.6854 92.4859
|
| 22 |
+
S 40.5059 54.7098 92.4846
|
| 23 |
+
S 40.6264 54.7111 92.4257
|
| 24 |
+
S 40.7925 54.7808 92.4391
|
| 25 |
+
S 40.8503 54.8372 92.4711
|
| 26 |
+
S 40.7869 54.8660 92.5495
|
| 27 |
+
S 40.6881 54.9078 92.6441
|
| 28 |
+
S 40.6793 55.0043 92.7407
|
| 29 |
+
S 40.8628 55.0046 92.9573
|
| 30 |
+
S 40.8777 54.9205 92.9592
|
1efc_ligand_native_689/MCpath20.xyz
ADDED
|
@@ -0,0 +1,78 @@
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|
|
|
|
|
|
|
|
| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
+
S 40.4904 53.5586 91.5963
|
| 4 |
+
S 40.4450 53.5853 91.5868
|
| 5 |
+
S 40.4620 53.5165 91.6110
|
| 6 |
+
S 40.4714 53.5038 91.6156
|
| 7 |
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S 40.5453 53.4318 91.5183
|
| 8 |
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S 40.5449 53.3593 91.4267
|
| 9 |
+
S 40.4419 53.2669 91.3695
|
| 10 |
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S 40.4831 53.2670 91.3098
|
| 11 |
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S 40.4948 53.3211 91.3044
|
| 12 |
+
S 40.5505 53.4021 91.3432
|
| 13 |
+
S 40.5789 53.5573 91.3342
|
| 14 |
+
S 40.5991 53.6437 91.3079
|
| 15 |
+
S 40.5689 53.6127 91.2563
|
| 16 |
+
S 40.5682 53.5652 91.2225
|
| 17 |
+
S 40.5392 53.6366 91.2777
|
| 18 |
+
S 40.4719 53.7051 91.3515
|
| 19 |
+
S 40.4103 53.6874 91.4144
|
| 20 |
+
S 40.3348 53.5600 91.5276
|
| 21 |
+
S 40.2356 53.5009 91.5444
|
| 22 |
+
S 40.2711 53.4885 91.5499
|
| 23 |
+
S 40.3901 53.4354 91.5165
|
| 24 |
+
S 40.4921 53.3808 91.5081
|
| 25 |
+
S 40.5105 53.3233 91.4476
|
| 26 |
+
S 40.5607 53.3746 91.3652
|
| 27 |
+
S 40.5444 53.3973 91.3008
|
| 28 |
+
S 40.5380 53.3234 91.2937
|
| 29 |
+
S 40.5832 53.2844 91.3577
|
| 30 |
+
S 40.6070 53.1501 91.4970
|
| 31 |
+
S 40.6272 53.1630 91.6531
|
| 32 |
+
S 40.6988 53.2271 91.8624
|
| 33 |
+
S 40.6768 53.3375 92.2672
|
| 34 |
+
S 40.5897 53.3932 92.6324
|
| 35 |
+
S 40.7488 53.5229 92.7626
|
| 36 |
+
S 40.9157 53.5334 92.7093
|
| 37 |
+
S 41.2043 53.4857 92.8365
|
| 38 |
+
S 41.4294 53.5270 92.9156
|
| 39 |
+
S 41.4201 53.5816 92.9623
|
| 40 |
+
S 41.5302 53.6998 93.0922
|
| 41 |
+
S 41.5321 53.8067 93.1180
|
| 42 |
+
S 41.6202 53.9060 93.1389
|
| 43 |
+
S 41.4800 54.0587 93.1973
|
| 44 |
+
S 41.2467 54.0189 93.2044
|
| 45 |
+
S 41.1301 53.9055 93.2536
|
| 46 |
+
S 41.1360 53.7349 93.4006
|
| 47 |
+
S 41.2458 53.6176 93.4848
|
| 48 |
+
S 41.2567 53.7269 93.5504
|
| 49 |
+
S 41.3579 53.7005 93.7346
|
| 50 |
+
S 41.4222 53.6920 93.9174
|
| 51 |
+
S 41.3895 53.6814 94.0581
|
| 52 |
+
S 41.3727 53.6142 94.2378
|
| 53 |
+
S 41.2764 53.5892 94.3966
|
| 54 |
+
S 41.2030 53.4797 94.5934
|
| 55 |
+
S 41.1239 53.3270 94.7012
|
| 56 |
+
S 41.0529 53.2763 94.7094
|
| 57 |
+
S 40.8914 53.3334 94.8174
|
| 58 |
+
S 40.7372 53.4000 94.9458
|
| 59 |
+
S 40.6989 53.5941 95.0587
|
| 60 |
+
S 40.6624 53.6471 95.2333
|
| 61 |
+
S 40.5959 53.6836 95.3863
|
| 62 |
+
S 40.5023 53.6529 95.6342
|
| 63 |
+
S 40.4760 53.5968 95.6712
|
| 64 |
+
S 40.4660 53.5762 95.6889
|
| 65 |
+
S 40.6102 53.5711 95.7455
|
| 66 |
+
S 40.6373 53.4945 95.8629
|
| 67 |
+
S 40.5792 53.4789 96.0191
|
| 68 |
+
S 40.5445 53.4771 96.2334
|
| 69 |
+
S 40.5177 53.5230 96.3049
|
| 70 |
+
S 40.5784 53.5811 96.3346
|
| 71 |
+
S 40.6625 53.6062 96.4159
|
| 72 |
+
S 40.7666 53.5837 96.4712
|
| 73 |
+
S 40.8113 53.4574 96.4309
|
| 74 |
+
S 40.7988 53.4098 96.4854
|
| 75 |
+
S 40.7838 53.3960 96.5687
|
| 76 |
+
S 40.6573 53.4478 96.5905
|
| 77 |
+
S 40.6248 53.4066 96.5714
|
| 78 |
+
S 40.6392 53.2752 96.6922
|
1efc_ligand_native_689/MCpath21.xyz
ADDED
|
@@ -0,0 +1,53 @@
|
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|
| 1 |
+
51
|
| 2 |
+
51
|
| 3 |
+
S 40.9319 53.0968 91.9336
|
| 4 |
+
S 40.8313 53.2365 91.8967
|
| 5 |
+
S 40.8320 53.2902 91.8681
|
| 6 |
+
S 40.8410 53.2319 91.8026
|
| 7 |
+
S 40.7718 53.1516 91.7719
|
| 8 |
+
S 40.7472 53.2560 91.8424
|
| 9 |
+
S 40.7020 53.4434 91.8519
|
| 10 |
+
S 40.6478 53.6312 91.8538
|
| 11 |
+
S 40.6839 53.6403 91.9139
|
| 12 |
+
S 40.9629 53.9004 92.0164
|
| 13 |
+
S 40.9828 54.0309 92.1288
|
| 14 |
+
S 40.8434 54.1533 92.2370
|
| 15 |
+
S 40.7298 54.2716 92.0808
|
| 16 |
+
S 40.6903 54.2210 91.9093
|
| 17 |
+
S 40.6429 54.1941 91.8772
|
| 18 |
+
S 40.6238 54.2011 91.9481
|
| 19 |
+
S 40.5645 54.0762 92.0158
|
| 20 |
+
S 40.4539 53.9620 92.0170
|
| 21 |
+
S 40.4928 53.9405 92.1360
|
| 22 |
+
S 40.4381 54.0370 92.3060
|
| 23 |
+
S 40.2308 54.1359 92.4954
|
| 24 |
+
S 40.1733 54.4066 92.6239
|
| 25 |
+
S 40.2997 54.6630 92.6909
|
| 26 |
+
S 40.3572 54.7499 92.8483
|
| 27 |
+
S 40.4093 54.7993 92.9516
|
| 28 |
+
S 40.5171 54.8409 92.9795
|
| 29 |
+
S 40.5032 54.8032 93.0245
|
| 30 |
+
S 40.5249 54.6786 93.0871
|
| 31 |
+
S 40.5952 54.5744 93.1387
|
| 32 |
+
S 40.6031 54.5295 93.2174
|
| 33 |
+
S 40.5964 54.4924 93.3173
|
| 34 |
+
S 40.5471 54.4361 93.3845
|
| 35 |
+
S 40.5586 54.4047 93.4678
|
| 36 |
+
S 40.5954 54.3783 93.5772
|
| 37 |
+
S 40.6332 54.3710 93.6488
|
| 38 |
+
S 40.6281 54.3811 93.7249
|
| 39 |
+
S 40.6176 54.3745 93.7614
|
| 40 |
+
S 40.7225 54.3123 93.7631
|
| 41 |
+
S 40.7055 54.1609 93.7554
|
| 42 |
+
S 40.6388 54.0294 93.8532
|
| 43 |
+
S 40.5992 53.9974 94.0229
|
| 44 |
+
S 40.5712 53.9242 94.1705
|
| 45 |
+
S 40.5376 53.8540 94.2807
|
| 46 |
+
S 40.5268 53.6570 94.3882
|
| 47 |
+
S 41.0030 53.1265 94.1695
|
| 48 |
+
S 41.0813 52.5636 93.9058
|
| 49 |
+
S 41.0421 52.2420 93.4657
|
| 50 |
+
S 40.9267 51.9757 93.2890
|
| 51 |
+
S 40.7605 51.7036 93.2858
|
| 52 |
+
S 40.6459 51.5869 93.2130
|
| 53 |
+
S 40.5878 51.5051 93.0767
|
1efc_ligand_native_689/MCpath24.xyz
ADDED
|
@@ -0,0 +1,60 @@
|
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|
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|
|
| 1 |
+
58
|
| 2 |
+
58
|
| 3 |
+
S 40.6509 53.3761 91.2588
|
| 4 |
+
S 40.5876 53.3805 91.4305
|
| 5 |
+
S 40.5035 53.3463 91.6568
|
| 6 |
+
S 40.4265 53.4039 91.7827
|
| 7 |
+
S 40.4619 53.4706 91.8452
|
| 8 |
+
S 40.4566 53.4819 91.8563
|
| 9 |
+
S 40.4953 53.5149 91.8094
|
| 10 |
+
S 40.5304 53.4725 91.7753
|
| 11 |
+
S 40.5815 53.5352 91.7468
|
| 12 |
+
S 40.6086 53.6221 91.7768
|
| 13 |
+
S 40.5266 53.6906 91.8361
|
| 14 |
+
S 40.4899 53.7793 91.9232
|
| 15 |
+
S 40.5200 53.8347 92.0443
|
| 16 |
+
S 40.5213 53.7819 92.1842
|
| 17 |
+
S 40.4899 53.7195 92.3015
|
| 18 |
+
S 40.4394 53.7044 92.3366
|
| 19 |
+
S 40.3112 53.6368 92.4290
|
| 20 |
+
S 40.2161 53.5576 92.5761
|
| 21 |
+
S 40.1648 53.3842 92.6541
|
| 22 |
+
S 40.2328 53.3019 92.8087
|
| 23 |
+
S 40.2324 53.3026 92.9859
|
| 24 |
+
S 40.2344 53.4099 93.1577
|
| 25 |
+
S 40.3255 53.5208 93.3215
|
| 26 |
+
S 40.4368 53.5586 93.4555
|
| 27 |
+
S 40.5464 53.5595 93.5856
|
| 28 |
+
S 40.5660 53.6308 93.7659
|
| 29 |
+
S 40.4204 53.7370 93.8448
|
| 30 |
+
S 40.4049 53.8083 93.8894
|
| 31 |
+
S 40.4616 53.7485 93.9467
|
| 32 |
+
S 40.5229 53.7052 93.9639
|
| 33 |
+
S 40.5851 53.7377 93.8651
|
| 34 |
+
S 40.6572 53.7860 93.7010
|
| 35 |
+
S 40.6854 53.8578 93.6161
|
| 36 |
+
S 40.6663 53.8255 93.5025
|
| 37 |
+
S 40.5973 53.7661 93.4221
|
| 38 |
+
S 40.5542 53.7813 93.4817
|
| 39 |
+
S 40.4902 53.7232 93.6296
|
| 40 |
+
S 40.5357 53.5947 93.8841
|
| 41 |
+
S 40.6285 53.4931 94.1386
|
| 42 |
+
S 40.6419 53.4860 94.3006
|
| 43 |
+
S 40.6952 53.5414 94.5376
|
| 44 |
+
S 40.7448 53.5643 94.7612
|
| 45 |
+
S 40.6904 53.5819 94.8234
|
| 46 |
+
S 40.5189 53.4928 94.8033
|
| 47 |
+
S 40.3989 53.4128 94.6128
|
| 48 |
+
S 40.3733 53.3771 94.4037
|
| 49 |
+
S 40.4026 53.4738 94.2834
|
| 50 |
+
S 40.5017 53.4481 94.2603
|
| 51 |
+
S 40.5398 53.3755 94.4193
|
| 52 |
+
S 40.5845 53.4710 94.6406
|
| 53 |
+
S 40.6248 53.5692 94.9028
|
| 54 |
+
S 40.6983 53.5946 95.1828
|
| 55 |
+
S 40.7717 53.6463 95.4444
|
| 56 |
+
S 40.7871 53.6699 95.7070
|
| 57 |
+
S 40.8784 53.7059 95.9538
|
| 58 |
+
S 41.0319 53.7067 96.1673
|
| 59 |
+
S 41.1301 53.7057 96.4406
|
| 60 |
+
S 41.1793 53.7661 96.5775
|
1efc_ligand_native_689/MCpath25.xyz
ADDED
|
@@ -0,0 +1,40 @@
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|
| 1 |
+
38
|
| 2 |
+
38
|
| 3 |
+
S 40.4782 53.3792 91.8143
|
| 4 |
+
S 40.5600 53.3922 91.7721
|
| 5 |
+
S 40.5575 53.3773 91.6479
|
| 6 |
+
S 40.6271 53.2978 91.5826
|
| 7 |
+
S 40.6780 53.2823 91.5955
|
| 8 |
+
S 40.7034 53.4131 91.6048
|
| 9 |
+
S 40.6778 53.5175 91.5845
|
| 10 |
+
S 40.6705 53.5211 91.6852
|
| 11 |
+
S 40.7024 53.4713 91.8785
|
| 12 |
+
S 40.7325 53.4933 92.0951
|
| 13 |
+
S 40.6800 53.5803 92.1983
|
| 14 |
+
S 40.6609 53.6215 92.2899
|
| 15 |
+
S 40.6262 53.5989 92.3417
|
| 16 |
+
S 40.7165 53.5787 92.3599
|
| 17 |
+
S 41.0189 53.4821 92.3470
|
| 18 |
+
S 40.9651 53.3102 92.4321
|
| 19 |
+
S 41.0386 53.1501 92.5445
|
| 20 |
+
S 41.0780 53.0603 92.7316
|
| 21 |
+
S 40.8352 52.9927 93.0154
|
| 22 |
+
S 40.5637 53.0346 93.2359
|
| 23 |
+
S 40.4660 53.1706 93.2555
|
| 24 |
+
S 40.2977 53.4179 93.3927
|
| 25 |
+
S 40.0287 53.7017 93.5697
|
| 26 |
+
S 39.8383 53.8884 93.6861
|
| 27 |
+
S 39.7142 53.7904 93.7192
|
| 28 |
+
S 39.5900 53.6910 93.7379
|
| 29 |
+
S 39.5257 53.7187 93.7260
|
| 30 |
+
S 39.6946 53.8090 93.8022
|
| 31 |
+
S 39.8013 53.9054 93.7955
|
| 32 |
+
S 39.8588 53.9431 93.6986
|
| 33 |
+
S 39.9887 53.9021 93.7208
|
| 34 |
+
S 40.1450 53.9493 93.7876
|
| 35 |
+
S 40.3156 53.9552 93.9472
|
| 36 |
+
S 40.4043 53.9817 94.1267
|
| 37 |
+
S 40.4004 54.0719 94.2569
|
| 38 |
+
S 40.3763 54.1108 94.4765
|
| 39 |
+
S 40.4707 54.2376 94.7237
|
| 40 |
+
S 40.5339 54.2684 94.8023
|
1efc_ligand_native_689/MCpath26.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
+
S 40.5431 53.3697 91.3891
|
| 4 |
+
S 40.4715 53.3071 91.4490
|
| 5 |
+
S 40.4092 53.2104 91.5114
|
| 6 |
+
S 40.4223 53.1492 91.5589
|
| 7 |
+
S 40.4327 53.1770 91.5811
|
| 8 |
+
S 40.5163 53.2245 91.5957
|
| 9 |
+
S 40.5325 53.3440 91.5173
|
| 10 |
+
S 40.5234 53.3880 91.5015
|
| 11 |
+
S 40.5403 53.4222 91.4520
|
| 12 |
+
S 40.4701 53.5092 91.3511
|
| 13 |
+
S 40.4048 53.5651 91.2828
|
| 14 |
+
S 40.3982 53.5957 91.3245
|
| 15 |
+
S 40.3966 53.6054 91.3956
|
| 16 |
+
S 40.4480 53.5486 91.4904
|
| 17 |
+
S 40.4189 53.4446 91.5416
|
| 18 |
+
S 40.3559 53.3404 91.4728
|
| 19 |
+
S 40.4828 53.2664 91.4391
|
| 20 |
+
S 40.5802 53.3195 91.4117
|
| 21 |
+
S 40.6537 53.4307 91.4025
|
| 22 |
+
S 40.6098 53.5401 91.4074
|
| 23 |
+
S 40.6017 53.4703 91.3587
|
| 24 |
+
S 40.5405 53.3824 91.3733
|
| 25 |
+
S 40.4711 53.3332 91.3891
|
| 26 |
+
S 40.4124 53.4552 91.4170
|
| 27 |
+
S 40.4486 53.4716 91.4647
|
| 28 |
+
S 40.4967 53.4767 91.4566
|
| 29 |
+
S 40.4154 53.4834 91.5036
|
| 30 |
+
S 40.2395 53.4697 91.6239
|
| 31 |
+
S 40.2801 53.4540 91.7891
|
| 32 |
+
S 40.3222 53.5040 92.1007
|
| 33 |
+
S 40.4583 53.5813 92.3891
|
| 34 |
+
S 40.5130 53.5715 92.7119
|
| 35 |
+
S 40.4633 53.5245 93.0372
|
| 36 |
+
S 40.4599 53.5662 93.2630
|
| 37 |
+
S 40.5381 53.5260 93.3886
|
| 38 |
+
S 40.4909 53.5905 93.3489
|
| 39 |
+
S 40.5107 53.5724 93.3194
|
| 40 |
+
S 40.6069 53.6571 93.3588
|
| 41 |
+
S 40.6109 53.7836 93.4320
|
| 42 |
+
S 40.5956 53.7636 93.5555
|
| 43 |
+
S 40.5247 53.5878 93.6692
|
| 44 |
+
S 40.3907 53.4206 93.6944
|
| 45 |
+
S 40.3787 53.3394 93.7542
|
| 46 |
+
S 40.3678 53.3368 93.8316
|
| 47 |
+
S 40.2939 53.4217 93.8745
|
| 48 |
+
S 40.1918 53.4600 93.8802
|
| 49 |
+
S 39.9659 53.5923 93.7813
|
| 50 |
+
S 39.7730 53.5792 93.6537
|
| 51 |
+
S 39.6130 53.4768 93.6853
|
| 52 |
+
S 39.5280 53.5212 93.7301
|
| 53 |
+
S 39.4726 53.5323 93.8440
|
| 54 |
+
S 39.4481 53.5114 93.9779
|
| 55 |
+
S 39.4558 53.4415 94.1134
|
| 56 |
+
S 39.4333 53.3996 94.2995
|
| 57 |
+
S 39.3690 53.3679 94.4887
|
| 58 |
+
S 39.2101 53.2571 94.7097
|
| 59 |
+
S 39.1644 53.1459 94.9778
|
| 60 |
+
S 39.2329 53.0830 95.2426
|
| 61 |
+
S 39.3076 53.2243 95.4046
|
| 62 |
+
S 39.4699 53.3245 95.5280
|
| 63 |
+
S 39.4865 53.4606 95.6623
|
| 64 |
+
S 39.5688 53.5336 95.5927
|
| 65 |
+
S 39.7211 53.5875 95.5781
|
| 66 |
+
S 39.9085 53.6109 95.6466
|
| 67 |
+
S 40.0249 53.6982 95.6971
|
| 68 |
+
S 40.0461 53.8190 95.7803
|
| 69 |
+
S 40.0987 53.8365 95.8843
|
| 70 |
+
S 40.1931 53.7978 95.9579
|
| 71 |
+
S 40.2613 53.7911 96.0609
|
| 72 |
+
S 40.2758 53.7855 96.1105
|
| 73 |
+
S 40.3049 53.7059 96.1111
|
| 74 |
+
S 40.3565 53.7016 96.1740
|
| 75 |
+
S 40.4303 53.7399 96.2825
|
| 76 |
+
S 40.4577 53.8017 96.4505
|
| 77 |
+
S 40.5252 53.8280 96.6595
|
1efc_ligand_native_689/MCpath27.xyz
ADDED
|
@@ -0,0 +1,44 @@
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|
| 1 |
+
42
|
| 2 |
+
42
|
| 3 |
+
S 40.6992 53.2760 91.7075
|
| 4 |
+
S 40.7443 53.2320 91.6488
|
| 5 |
+
S 40.8172 53.0639 91.6578
|
| 6 |
+
S 40.8235 52.9933 91.6546
|
| 7 |
+
S 40.7646 53.0953 91.6333
|
| 8 |
+
S 40.8029 53.0875 91.6360
|
| 9 |
+
S 40.8957 53.1112 91.6139
|
| 10 |
+
S 40.9329 53.3111 91.6363
|
| 11 |
+
S 41.0110 53.4430 91.6319
|
| 12 |
+
S 40.9840 53.4661 91.6972
|
| 13 |
+
S 40.9216 53.5145 91.7774
|
| 14 |
+
S 40.9208 53.4080 91.8457
|
| 15 |
+
S 40.8766 53.3451 91.9913
|
| 16 |
+
S 40.8053 53.2033 92.2176
|
| 17 |
+
S 40.9047 53.1530 92.3204
|
| 18 |
+
S 41.0377 53.2992 92.4313
|
| 19 |
+
S 40.9788 53.4078 92.4778
|
| 20 |
+
S 40.9887 53.6348 92.5492
|
| 21 |
+
S 40.8733 53.8374 92.5876
|
| 22 |
+
S 40.8586 53.9526 92.6167
|
| 23 |
+
S 40.8997 54.0891 92.6173
|
| 24 |
+
S 41.0166 54.1942 92.6428
|
| 25 |
+
S 40.8946 54.2036 92.7143
|
| 26 |
+
S 40.6630 54.1292 92.8562
|
| 27 |
+
S 40.4699 54.1330 93.0062
|
| 28 |
+
S 40.4353 54.1270 93.0744
|
| 29 |
+
S 40.4316 54.1572 93.0893
|
| 30 |
+
S 40.4439 54.2465 93.1410
|
| 31 |
+
S 40.3873 54.3569 93.1478
|
| 32 |
+
S 40.4483 54.4254 93.1932
|
| 33 |
+
S 40.4986 54.4849 93.2805
|
| 34 |
+
S 40.4707 54.3995 93.3142
|
| 35 |
+
S 40.4055 54.3938 93.2643
|
| 36 |
+
S 40.4161 54.5299 93.2964
|
| 37 |
+
S 40.4847 54.6534 93.4976
|
| 38 |
+
S 40.4671 54.7221 93.7548
|
| 39 |
+
S 40.3285 54.6854 94.0656
|
| 40 |
+
S 40.1873 54.7741 94.2784
|
| 41 |
+
S 40.0103 54.8538 94.5872
|
| 42 |
+
S 39.8105 54.8069 94.7245
|
| 43 |
+
S 39.6508 54.7385 94.8282
|
| 44 |
+
S 39.5387 54.7045 94.9602
|
1efc_ligand_native_689/MCpath29.xyz
ADDED
|
@@ -0,0 +1,12 @@
|
|
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|
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|
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|
| 1 |
+
10
|
| 2 |
+
10
|
| 3 |
+
S 40.3813 53.4032 90.9893
|
| 4 |
+
S 40.3870 53.4392 91.0610
|
| 5 |
+
S 40.4009 53.4173 91.1572
|
| 6 |
+
S 40.4039 53.3266 91.2236
|
| 7 |
+
S 40.4421 53.2593 91.3487
|
| 8 |
+
S 40.7654 53.7607 91.4678
|
| 9 |
+
S 40.7877 54.2576 91.4538
|
| 10 |
+
S 40.8518 54.4419 91.4349
|
| 11 |
+
S 41.0282 54.3614 91.3495
|
| 12 |
+
S 41.0180 54.2345 91.4060
|
1efc_ligand_native_689/MCpath3.xyz
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
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|
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|
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|
| 1 |
+
89
|
| 2 |
+
89
|
| 3 |
+
S 40.7999 54.0896 92.6135
|
| 4 |
+
S 40.8067 54.1464 92.5099
|
| 5 |
+
S 40.8176 54.1314 92.4140
|
| 6 |
+
S 40.9451 54.2107 92.3722
|
| 7 |
+
S 41.0276 54.3274 92.3296
|
| 8 |
+
S 41.0089 54.3767 92.2430
|
| 9 |
+
S 41.0434 54.3804 92.2567
|
| 10 |
+
S 40.9959 54.3061 92.2321
|
| 11 |
+
S 40.8910 54.2883 92.2421
|
| 12 |
+
S 40.9429 54.2542 92.1968
|
| 13 |
+
S 41.0644 54.3006 92.1171
|
| 14 |
+
S 41.0385 54.3415 92.0206
|
| 15 |
+
S 40.9039 54.3405 92.0290
|
| 16 |
+
S 40.7259 54.3337 91.9660
|
| 17 |
+
S 40.6004 54.3922 91.8208
|
| 18 |
+
S 40.5182 54.4364 91.7590
|
| 19 |
+
S 40.3876 54.5539 91.9325
|
| 20 |
+
S 40.2642 54.6584 92.2655
|
| 21 |
+
S 40.0380 54.7225 92.4628
|
| 22 |
+
S 39.7963 54.6787 92.4563
|
| 23 |
+
S 39.5522 54.6079 92.4204
|
| 24 |
+
S 39.3699 54.6169 92.4865
|
| 25 |
+
S 39.2166 54.6373 92.5021
|
| 26 |
+
S 39.1137 54.7092 92.4095
|
| 27 |
+
S 39.1206 54.6810 92.3492
|
| 28 |
+
S 39.1802 54.6436 92.2203
|
| 29 |
+
S 39.3236 54.6694 92.2096
|
| 30 |
+
S 39.5150 54.7088 92.2494
|
| 31 |
+
S 39.6683 54.7659 92.2541
|
| 32 |
+
S 39.7440 54.7880 92.3154
|
| 33 |
+
S 39.8179 54.7172 92.3175
|
| 34 |
+
S 39.8003 54.5707 92.3467
|
| 35 |
+
S 39.8074 54.4593 92.4809
|
| 36 |
+
S 39.7356 54.3986 92.4508
|
| 37 |
+
S 39.5937 54.3966 92.3348
|
| 38 |
+
S 39.5955 54.4236 92.2505
|
| 39 |
+
S 39.6176 54.4681 92.1879
|
| 40 |
+
S 39.7083 54.5141 92.2259
|
| 41 |
+
S 39.8365 54.5514 92.3023
|
| 42 |
+
S 39.7954 54.5386 92.3761
|
| 43 |
+
S 39.7597 54.5940 92.4684
|
| 44 |
+
S 39.7361 54.5525 92.6545
|
| 45 |
+
S 39.6992 54.5225 92.9285
|
| 46 |
+
S 39.7095 54.5253 93.2750
|
| 47 |
+
S 39.6738 54.4678 93.6146
|
| 48 |
+
S 39.6808 54.4788 93.8988
|
| 49 |
+
S 39.8052 54.5504 93.9857
|
| 50 |
+
S 39.9006 54.5480 93.9758
|
| 51 |
+
S 39.7654 54.4896 93.9589
|
| 52 |
+
S 39.7038 54.4559 93.8589
|
| 53 |
+
S 39.7000 54.4607 93.7161
|
| 54 |
+
S 39.5582 54.4827 93.6365
|
| 55 |
+
S 39.3521 54.4092 93.5786
|
| 56 |
+
S 39.1263 54.3227 93.7107
|
| 57 |
+
S 39.0730 54.2540 93.8683
|
| 58 |
+
S 39.0539 54.1901 93.9290
|
| 59 |
+
S 39.0219 54.0820 93.8391
|
| 60 |
+
S 38.8218 54.0019 93.7953
|
| 61 |
+
S 38.6168 53.9274 93.6938
|
| 62 |
+
S 38.4750 53.9273 93.6921
|
| 63 |
+
S 38.3700 54.0689 93.7753
|
| 64 |
+
S 38.3237 54.3210 93.9507
|
| 65 |
+
S 38.2646 54.4921 94.0518
|
| 66 |
+
S 38.0988 54.6534 94.1847
|
| 67 |
+
S 38.0991 54.7320 94.3973
|
| 68 |
+
S 38.0651 54.7048 94.5020
|
| 69 |
+
S 38.1648 54.6171 94.5391
|
| 70 |
+
S 38.0976 54.5980 94.6263
|
| 71 |
+
S 38.0371 54.5681 94.7041
|
| 72 |
+
S 38.0771 54.5197 94.8368
|
| 73 |
+
S 38.1186 54.5401 94.8757
|
| 74 |
+
S 37.9860 54.6320 94.8394
|
| 75 |
+
S 37.9788 54.7137 94.8507
|
| 76 |
+
S 38.0016 54.8871 94.7067
|
| 77 |
+
S 38.0929 55.1086 94.6527
|
| 78 |
+
S 38.1273 55.2807 94.5355
|
| 79 |
+
S 38.1778 55.3973 94.4461
|
| 80 |
+
S 38.2924 55.6206 94.3722
|
| 81 |
+
S 38.4318 55.9069 94.3016
|
| 82 |
+
S 38.3644 56.1962 94.2950
|
| 83 |
+
S 38.4261 56.4405 94.3353
|
| 84 |
+
S 38.5979 56.7265 94.3126
|
| 85 |
+
S 38.6934 56.8996 94.3165
|
| 86 |
+
S 38.5877 57.0305 94.2197
|
| 87 |
+
S 38.4572 57.1136 94.3160
|
| 88 |
+
S 38.3494 57.1942 94.4688
|
| 89 |
+
S 38.3007 57.2651 94.5559
|
| 90 |
+
S 38.2571 57.4255 94.7121
|
| 91 |
+
S 38.2444 57.4267 94.7602
|
1efc_ligand_native_689/MCpath30.xyz
ADDED
|
@@ -0,0 +1,77 @@
|
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|
|
|
|
|
|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
+
S 40.4626 53.5121 91.6136
|
| 4 |
+
S 40.5274 53.4653 91.6027
|
| 5 |
+
S 40.4763 53.4406 91.6018
|
| 6 |
+
S 40.4767 53.4197 91.5751
|
| 7 |
+
S 40.5261 53.4011 91.5322
|
| 8 |
+
S 40.6080 53.4057 91.4705
|
| 9 |
+
S 40.6634 53.3659 91.4426
|
| 10 |
+
S 40.6600 53.2304 91.4182
|
| 11 |
+
S 40.6548 53.1909 91.3899
|
| 12 |
+
S 40.6515 53.1964 91.4097
|
| 13 |
+
S 40.6784 53.1905 91.4733
|
| 14 |
+
S 40.7136 53.2506 91.5168
|
| 15 |
+
S 40.8302 53.2932 91.6918
|
| 16 |
+
S 40.7908 53.3124 91.8715
|
| 17 |
+
S 40.7118 53.3662 92.1687
|
| 18 |
+
S 40.5117 53.5126 92.5366
|
| 19 |
+
S 40.3941 53.6992 92.8300
|
| 20 |
+
S 40.2827 53.9993 92.9694
|
| 21 |
+
S 40.2665 54.1819 92.9526
|
| 22 |
+
S 40.2460 54.2157 92.9349
|
| 23 |
+
S 40.1857 54.1726 92.9385
|
| 24 |
+
S 40.2559 54.0847 92.9349
|
| 25 |
+
S 40.3040 54.0104 92.8248
|
| 26 |
+
S 40.4003 54.0127 92.6668
|
| 27 |
+
S 40.4706 54.1008 92.5677
|
| 28 |
+
S 40.4767 54.1953 92.4632
|
| 29 |
+
S 40.4554 54.2456 92.4057
|
| 30 |
+
S 40.4470 54.3518 92.4125
|
| 31 |
+
S 40.3874 54.3388 92.4484
|
| 32 |
+
S 40.4968 54.3273 92.4589
|
| 33 |
+
S 40.5855 54.3276 92.5061
|
| 34 |
+
S 40.7375 54.4124 92.5971
|
| 35 |
+
S 40.7922 54.4668 92.6497
|
| 36 |
+
S 40.7500 54.4336 92.7425
|
| 37 |
+
S 40.6698 54.4271 92.9899
|
| 38 |
+
S 40.6592 54.4053 93.3009
|
| 39 |
+
S 40.6290 54.3470 93.5863
|
| 40 |
+
S 40.6427 54.2049 93.7692
|
| 41 |
+
S 40.5701 54.1692 93.8686
|
| 42 |
+
S 40.4936 54.0960 93.9837
|
| 43 |
+
S 40.4557 53.9813 94.0907
|
| 44 |
+
S 40.3481 53.9044 94.1317
|
| 45 |
+
S 40.2453 53.8426 94.1328
|
| 46 |
+
S 40.1995 53.7505 94.2115
|
| 47 |
+
S 40.2650 53.6351 94.2843
|
| 48 |
+
S 40.4848 53.3949 94.0467
|
| 49 |
+
S 40.6981 53.2000 93.8039
|
| 50 |
+
S 40.7467 52.8617 93.8482
|
| 51 |
+
S 40.8084 52.4949 93.8196
|
| 52 |
+
S 40.7186 52.0166 93.8260
|
| 53 |
+
S 40.5495 51.6044 93.7500
|
| 54 |
+
S 40.4622 51.2770 93.6615
|
| 55 |
+
S 40.4751 51.0287 93.7054
|
| 56 |
+
S 40.4879 51.0363 93.8260
|
| 57 |
+
S 40.5044 51.2280 93.9659
|
| 58 |
+
S 40.6751 51.3933 94.0707
|
| 59 |
+
S 40.8071 51.5667 94.2660
|
| 60 |
+
S 40.9483 51.7198 94.5438
|
| 61 |
+
S 40.9310 51.8839 94.6171
|
| 62 |
+
S 40.9834 51.9806 94.6301
|
| 63 |
+
S 40.9523 52.0448 94.7280
|
| 64 |
+
S 40.8636 52.1310 94.8606
|
| 65 |
+
S 40.8896 52.2289 95.0114
|
| 66 |
+
S 40.8714 52.3168 95.2158
|
| 67 |
+
S 40.8606 52.3831 95.4051
|
| 68 |
+
S 40.8272 52.4407 95.5180
|
| 69 |
+
S 40.8124 52.4221 95.6293
|
| 70 |
+
S 40.7575 52.3974 95.6823
|
| 71 |
+
S 40.6215 52.4860 95.7264
|
| 72 |
+
S 40.4802 52.6039 95.8129
|
| 73 |
+
S 40.3525 52.7138 95.9872
|
| 74 |
+
S 40.3556 52.8892 96.1970
|
| 75 |
+
S 40.4930 53.0419 96.3370
|
| 76 |
+
S 40.6314 53.2428 96.5411
|
| 77 |
+
S 40.6426 53.4114 96.7192
|
1efc_ligand_native_689/MCpath31.xyz
ADDED
|
@@ -0,0 +1,120 @@
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|
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|
| 1 |
+
118
|
| 2 |
+
118
|
| 3 |
+
S 40.2961 54.1646 92.0244
|
| 4 |
+
S 40.4225 53.9103 92.0106
|
| 5 |
+
S 40.4982 53.8205 91.9398
|
| 6 |
+
S 40.5725 53.7203 91.8974
|
| 7 |
+
S 40.7222 53.7053 91.7851
|
| 8 |
+
S 40.7399 53.7262 91.7583
|
| 9 |
+
S 40.7052 53.8072 91.7689
|
| 10 |
+
S 40.7123 53.8711 91.8191
|
| 11 |
+
S 40.6662 53.8442 91.9319
|
| 12 |
+
S 40.7478 53.7073 92.1085
|
| 13 |
+
S 40.9895 53.5905 92.3014
|
| 14 |
+
S 41.0665 53.4273 92.5020
|
| 15 |
+
S 40.9129 53.3650 92.6096
|
| 16 |
+
S 40.9750 53.3615 92.5998
|
| 17 |
+
S 41.0630 53.4034 92.6412
|
| 18 |
+
S 41.0816 53.3745 92.7897
|
| 19 |
+
S 40.9946 53.5060 92.9080
|
| 20 |
+
S 40.8540 53.7102 92.8601
|
| 21 |
+
S 40.6822 53.7878 92.6470
|
| 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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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 50 |
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| 51 |
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| 100 |
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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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| 107 |
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| 108 |
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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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| 119 |
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| 120 |
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|
1efc_ligand_native_689/MCpath32.xyz
ADDED
|
@@ -0,0 +1,140 @@
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|
| 1 |
+
138
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| 2 |
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138
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| 3 |
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| 4 |
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| 33 |
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| 48 |
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| 55 |
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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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S 39.7719 54.6056 97.4183
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| 70 |
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S 39.7167 54.7409 97.6310
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| 71 |
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S 39.7672 54.8182 97.6875
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| 72 |
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S 39.8594 54.8514 97.7081
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| 73 |
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| 74 |
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S 39.8395 55.0093 97.8659
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| 75 |
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S 39.8746 55.1804 98.0075
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| 76 |
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| 77 |
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S 40.0359 55.2130 98.1728
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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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| 87 |
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| 93 |
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| 94 |
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| 105 |
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| 106 |
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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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| 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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|
1efc_ligand_native_689/MCpath33.xyz
ADDED
|
@@ -0,0 +1,137 @@
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|
| 1 |
+
135
|
| 2 |
+
135
|
| 3 |
+
S 40.5794 53.6783 91.5871
|
| 4 |
+
S 40.5135 53.7179 91.5672
|
| 5 |
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S 40.4913 53.7007 91.5529
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| 6 |
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S 40.4731 53.6821 91.5913
|
| 7 |
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S 40.5013 53.6163 91.6541
|
| 8 |
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S 40.4462 53.5564 91.7702
|
| 9 |
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S 40.2726 53.6933 91.8320
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| 10 |
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S 40.1438 53.6944 91.9241
|
| 11 |
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S 40.0036 53.7857 91.9506
|
| 12 |
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S 39.8854 53.8385 91.9587
|
| 13 |
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S 39.7661 53.8241 92.0545
|
| 14 |
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S 39.6448 53.6885 92.0937
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| 15 |
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S 39.5582 53.7931 92.0136
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| 16 |
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|
| 17 |
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S 39.7307 53.8642 92.3102
|
| 18 |
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S 39.7318 54.0324 92.5321
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| 19 |
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| 20 |
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| 21 |
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S 39.7210 54.4420 92.6529
|
| 22 |
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S 39.8090 54.5722 92.6349
|
| 23 |
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S 39.9821 54.5924 92.7876
|
| 24 |
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S 40.0810 54.6297 92.9102
|
| 25 |
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S 40.1053 54.6153 92.9279
|
| 26 |
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S 40.0270 54.6804 92.9775
|
| 27 |
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S 39.9554 54.7697 93.0577
|
| 28 |
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S 39.9517 54.7985 93.1768
|
| 29 |
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S 39.9005 54.7048 93.3026
|
| 30 |
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S 39.7391 54.6655 93.4331
|
| 31 |
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S 39.6519 54.6250 93.5778
|
| 32 |
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S 39.5496 54.6491 93.7450
|
| 33 |
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S 39.5527 54.6072 93.8293
|
| 34 |
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S 39.5330 54.4866 94.0149
|
| 35 |
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S 39.6332 54.4175 94.2716
|
| 36 |
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S 39.7122 54.3582 94.5376
|
| 37 |
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S 39.6111 54.2943 94.7403
|
| 38 |
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S 39.5323 54.2206 94.8511
|
| 39 |
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S 39.6067 54.1719 94.8680
|
| 40 |
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S 39.5336 54.1130 94.8346
|
| 41 |
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S 39.6135 54.0482 94.8025
|
| 42 |
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S 39.6613 53.9223 94.7668
|
| 43 |
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S 39.7553 53.7997 94.8533
|
| 44 |
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S 39.8269 53.7174 94.9278
|
| 45 |
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S 39.7948 53.6434 95.0037
|
| 46 |
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S 39.7223 53.6288 95.0880
|
| 47 |
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S 39.6234 53.6113 95.2763
|
| 48 |
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S 39.4867 53.6483 95.4371
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| 49 |
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S 39.4827 53.7059 95.5286
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| 50 |
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S 39.5656 53.6966 95.5495
|
| 51 |
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S 39.5642 53.6819 95.6472
|
| 52 |
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S 39.6932 53.6231 95.7702
|
| 53 |
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S 39.7898 53.6213 95.8836
|
| 54 |
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S 39.7051 53.6511 95.9662
|
| 55 |
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S 39.6177 53.7028 96.0886
|
| 56 |
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S 39.7012 53.7560 96.2742
|
| 57 |
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S 39.7786 53.8559 96.4640
|
| 58 |
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S 39.8022 53.8795 96.6833
|
| 59 |
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S 39.7906 53.9410 96.8092
|
| 60 |
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S 39.8704 53.9640 96.8839
|
| 61 |
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S 39.8507 54.1063 97.0341
|
| 62 |
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S 39.6875 54.2382 97.2534
|
| 63 |
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S 39.6543 54.3474 97.4528
|
| 64 |
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S 39.5496 54.4968 97.5623
|
| 65 |
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S 39.4224 54.6668 97.6203
|
| 66 |
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S 39.3554 54.8278 97.6133
|
| 67 |
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S 39.2720 54.9789 97.6971
|
| 68 |
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S 39.2479 55.1521 97.7377
|
| 69 |
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S 39.2500 55.2891 97.7282
|
| 70 |
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S 39.3366 55.3730 97.7477
|
| 71 |
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S 39.3825 55.3925 97.7746
|
| 72 |
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S 39.4950 55.3532 97.7303
|
| 73 |
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S 39.4814 55.3384 97.7356
|
| 74 |
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S 39.4136 55.4210 97.8635
|
| 75 |
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S 39.4899 55.5992 98.0206
|
| 76 |
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S 39.5455 55.8347 98.2136
|
| 77 |
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S 39.5660 55.9555 98.3680
|
| 78 |
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S 39.5444 56.1039 98.3529
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| 79 |
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S 39.5710 56.3142 98.4051
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| 80 |
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S 39.5412 56.5479 98.5327
|
| 81 |
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S 39.5249 56.7315 98.5757
|
| 82 |
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S 39.5883 56.9032 98.6049
|
| 83 |
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S 39.5963 56.9693 98.5977
|
| 84 |
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S 39.6031 56.9994 98.6488
|
| 85 |
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S 39.7011 57.0224 98.5829
|
| 86 |
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S 39.7832 57.1309 98.4818
|
| 87 |
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S 39.8306 57.3632 98.3660
|
| 88 |
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S 39.9354 57.5561 98.2118
|
| 89 |
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S 39.9464 57.7519 98.1363
|
| 90 |
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S 39.9290 57.8658 98.1818
|
| 91 |
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S 39.8172 57.9904 98.1622
|
| 92 |
+
S 39.7633 58.1921 98.1451
|
| 93 |
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S 39.6665 58.3186 98.0930
|
| 94 |
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S 39.6483 58.3916 98.0369
|
| 95 |
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S 39.6903 58.3971 97.9937
|
| 96 |
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S 39.6362 58.4470 97.9670
|
| 97 |
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S 39.6178 58.4360 98.0219
|
| 98 |
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S 39.6513 58.4771 98.0100
|
| 99 |
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S 39.5120 58.4773 98.0135
|
| 100 |
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S 39.4186 58.4504 98.1171
|
| 101 |
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S 39.3289 58.4014 98.2229
|
| 102 |
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S 39.3105 58.4619 98.3297
|
| 103 |
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S 39.2906 58.4834 98.5028
|
| 104 |
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S 39.2363 58.4262 98.7430
|
| 105 |
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S 39.2156 58.3098 98.9788
|
| 106 |
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S 39.1132 58.1960 99.1895
|
| 107 |
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S 38.9667 58.1460 99.2911
|
| 108 |
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S 38.7726 58.1782 99.4013
|
| 109 |
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S 38.7293 58.1723 99.5000
|
| 110 |
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S 38.5824 58.2625 99.6129
|
| 111 |
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S 38.4897 58.3168 99.6559
|
| 112 |
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S 38.5223 58.4072 99.7009
|
| 113 |
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S 38.5950 58.5115 99.7585
|
| 114 |
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S 38.7056 58.5590 99.7907
|
| 115 |
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S 38.7674 58.5509 99.8756
|
| 116 |
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S 38.7506 58.5238 99.9625
|
| 117 |
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S 38.7536 58.4699 100.0868
|
| 118 |
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S 38.6089 58.4852 100.1326
|
| 119 |
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S 38.5317 58.4711 100.3263
|
| 120 |
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S 38.5027 58.4665 100.5609
|
| 121 |
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S 38.4783 58.4638 100.8723
|
| 122 |
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S 38.3181 58.3603 101.0452
|
| 123 |
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S 38.1298 58.3129 101.1565
|
| 124 |
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S 38.0599 58.3353 101.2878
|
| 125 |
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S 38.1073 58.4213 101.3740
|
| 126 |
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S 38.0495 58.4123 101.4213
|
| 127 |
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S 37.9236 58.3921 101.4812
|
| 128 |
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S 37.8263 58.3928 101.5678
|
| 129 |
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S 37.8543 58.3698 101.7100
|
| 130 |
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S 37.8650 58.2700 101.7581
|
| 131 |
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S 37.8184 58.2366 101.7706
|
| 132 |
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S 37.7511 58.3528 101.7676
|
| 133 |
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S 37.6924 58.4375 101.8042
|
| 134 |
+
S 37.5438 58.5838 101.8662
|
| 135 |
+
S 37.4168 58.6829 101.9158
|
| 136 |
+
S 37.3702 58.7650 102.0356
|
| 137 |
+
S 37.3993 58.9722 102.1954
|
1efc_ligand_native_689/MCpath35.xyz
ADDED
|
@@ -0,0 +1,22 @@
|
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|
| 1 |
+
20
|
| 2 |
+
20
|
| 3 |
+
S 40.6039 53.6987 91.9788
|
| 4 |
+
S 40.6264 53.7915 91.8812
|
| 5 |
+
S 40.7323 53.9417 91.8923
|
| 6 |
+
S 40.8285 54.0945 91.8858
|
| 7 |
+
S 40.7888 54.3032 91.8638
|
| 8 |
+
S 40.8047 54.3610 91.8016
|
| 9 |
+
S 40.7765 54.2939 91.8348
|
| 10 |
+
S 40.7428 54.1857 91.8571
|
| 11 |
+
S 40.7019 54.1062 91.8250
|
| 12 |
+
S 40.8108 54.0563 91.8509
|
| 13 |
+
S 40.8588 54.0597 91.8523
|
| 14 |
+
S 40.9682 54.0840 91.8951
|
| 15 |
+
S 40.9628 54.0793 92.0320
|
| 16 |
+
S 40.9302 53.9905 92.1927
|
| 17 |
+
S 40.9331 53.8888 92.3155
|
| 18 |
+
S 40.9418 53.8611 92.3043
|
| 19 |
+
S 40.8359 53.7696 92.3548
|
| 20 |
+
S 40.8593 53.6071 92.4463
|
| 21 |
+
S 40.8500 53.4581 92.5545
|
| 22 |
+
S 40.8767 53.4410 92.6575
|
1efc_ligand_native_689/MCpath36.xyz
ADDED
|
@@ -0,0 +1,117 @@
|
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
115
|
| 2 |
+
115
|
| 3 |
+
S 40.5950 53.5443 91.3027
|
| 4 |
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S 40.5407 53.5957 91.3036
|
| 5 |
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S 40.5145 53.7042 91.3185
|
| 6 |
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S 40.4577 53.7128 91.3457
|
| 7 |
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S 40.3915 53.6762 91.3032
|
| 8 |
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S 40.4587 53.6897 91.2170
|
| 9 |
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S 40.4320 53.5755 91.2155
|
| 10 |
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S 40.4469 53.5340 91.1821
|
| 11 |
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S 40.5324 53.5612 91.2674
|
| 12 |
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S 40.5638 53.6225 91.4379
|
| 13 |
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S 40.6630 53.5920 91.4637
|
| 14 |
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S 40.6087 53.6457 91.5228
|
| 15 |
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S 40.5358 53.6625 91.5587
|
| 16 |
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S 40.5912 53.5571 91.5406
|
| 17 |
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S 40.4292 53.5841 91.4650
|
| 18 |
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S 40.3130 53.6038 91.4993
|
| 19 |
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S 40.2440 53.5278 91.5827
|
| 20 |
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S 40.2746 53.4028 91.6540
|
| 21 |
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S 40.3814 53.2631 91.7859
|
| 22 |
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S 40.4331 53.3163 91.9315
|
| 23 |
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S 40.5020 53.3552 92.1792
|
| 24 |
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S 40.6039 53.3953 92.4770
|
| 25 |
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S 40.7285 53.5092 92.7919
|
| 26 |
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S 40.7864 53.5898 92.9679
|
| 27 |
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S 40.7742 53.5361 93.1590
|
| 28 |
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S 40.6743 53.4951 93.2875
|
| 29 |
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S 40.6612 53.4859 93.3246
|
| 30 |
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S 40.5801 53.5034 93.4689
|
| 31 |
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S 40.4987 53.5432 93.6604
|
| 32 |
+
S 40.4524 53.5889 93.7627
|
| 33 |
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S 40.5418 53.6840 93.7797
|
| 34 |
+
S 40.5011 53.7702 93.7008
|
| 35 |
+
S 40.4473 53.7580 93.5920
|
| 36 |
+
S 40.3796 53.7321 93.5505
|
| 37 |
+
S 40.2986 53.7906 93.5636
|
| 38 |
+
S 40.1474 53.8780 93.6351
|
| 39 |
+
S 39.9712 54.0056 93.6868
|
| 40 |
+
S 39.8075 54.0979 93.6946
|
| 41 |
+
S 39.7255 54.1692 93.7210
|
| 42 |
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S 39.6686 54.2358 93.7196
|
| 43 |
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S 39.6774 54.1949 93.8174
|
| 44 |
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S 39.7280 54.0387 93.8904
|
| 45 |
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S 39.7551 53.9744 94.0209
|
| 46 |
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S 39.7580 54.0126 94.1674
|
| 47 |
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S 39.6447 54.1193 94.2518
|
| 48 |
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S 39.4613 54.2466 94.3539
|
| 49 |
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S 39.3476 54.2862 94.4345
|
| 50 |
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S 39.2160 54.3327 94.5642
|
| 51 |
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S 39.2328 54.4701 94.6916
|
| 52 |
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S 39.2874 54.5422 94.7067
|
| 53 |
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S 39.3563 54.5648 94.7824
|
| 54 |
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S 39.5091 54.5173 94.8814
|
| 55 |
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S 39.6474 54.4938 94.9266
|
| 56 |
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S 39.7867 54.4648 95.0430
|
| 57 |
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S 39.9191 54.4116 95.2312
|
| 58 |
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S 40.0781 54.3875 95.4256
|
| 59 |
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S 40.1495 54.5148 95.6539
|
| 60 |
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S 40.0854 54.5463 95.8118
|
| 61 |
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S 40.0398 54.5250 95.9432
|
| 62 |
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S 39.9146 54.5581 95.9484
|
| 63 |
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S 39.8926 54.4731 95.9319
|
| 64 |
+
S 39.7879 54.4995 96.0608
|
| 65 |
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S 39.6476 54.5234 96.1495
|
| 66 |
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S 39.5894 54.5770 96.1657
|
| 67 |
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S 39.5890 54.6336 96.2148
|
| 68 |
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S 39.4418 54.7063 96.5275
|
| 69 |
+
S 39.3933 54.7343 96.6800
|
| 70 |
+
S 39.3788 54.7741 96.7130
|
| 71 |
+
S 39.2284 54.8294 96.7694
|
| 72 |
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S 39.1794 54.8970 96.8202
|
| 73 |
+
S 39.0194 55.0787 96.8233
|
| 74 |
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S 38.8760 55.1977 96.8075
|
| 75 |
+
S 38.7119 55.2283 96.8292
|
| 76 |
+
S 38.5395 55.2128 96.9099
|
| 77 |
+
S 38.3530 55.1403 97.0208
|
| 78 |
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S 38.2726 55.1718 97.1430
|
| 79 |
+
S 38.2152 55.1971 97.2298
|
| 80 |
+
S 38.1451 55.2588 97.2491
|
| 81 |
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S 38.1799 55.4120 97.2209
|
| 82 |
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S 38.1116 55.6013 97.1758
|
| 83 |
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S 38.1194 55.6801 97.1051
|
| 84 |
+
S 38.2292 55.6661 97.0988
|
| 85 |
+
S 38.3150 55.7018 97.0604
|
| 86 |
+
S 38.4584 55.7571 97.0629
|
| 87 |
+
S 38.6072 55.8344 97.2103
|
| 88 |
+
S 38.6252 55.9212 97.4008
|
| 89 |
+
S 38.6866 56.0019 97.3718
|
| 90 |
+
S 38.8206 56.2525 97.4837
|
| 91 |
+
S 39.0348 56.4457 97.6198
|
| 92 |
+
S 39.1918 56.4822 97.9297
|
| 93 |
+
S 39.3424 56.4736 98.2225
|
| 94 |
+
S 39.4117 56.4412 98.4074
|
| 95 |
+
S 39.5187 56.3595 98.6603
|
| 96 |
+
S 39.7056 56.3517 98.9574
|
| 97 |
+
S 39.9030 56.3757 99.1024
|
| 98 |
+
S 39.9903 56.4349 99.3455
|
| 99 |
+
S 40.0605 56.4351 99.5119
|
| 100 |
+
S 40.1175 56.3317 99.6547
|
| 101 |
+
S 40.1447 56.3300 99.8738
|
| 102 |
+
S 40.2400 56.2742 99.9339
|
| 103 |
+
S 40.3407 56.2192 100.1064
|
| 104 |
+
S 40.3008 56.1670 100.2889
|
| 105 |
+
S 40.1740 56.1716 100.5594
|
| 106 |
+
S 39.9580 56.2752 100.7909
|
| 107 |
+
S 39.8581 56.2641 100.8323
|
| 108 |
+
S 39.8226 56.2081 100.8713
|
| 109 |
+
S 39.6953 56.1573 100.9061
|
| 110 |
+
S 39.4855 56.1089 100.8758
|
| 111 |
+
S 39.4110 56.1024 100.8454
|
| 112 |
+
S 39.3807 56.0918 100.9234
|
| 113 |
+
S 39.2363 56.0367 101.0419
|
| 114 |
+
S 39.1797 56.0154 101.1190
|
| 115 |
+
S 39.0646 56.0840 101.3048
|
| 116 |
+
S 38.8998 56.0525 101.4312
|
| 117 |
+
S 38.8555 56.0333 101.4501
|
1efc_ligand_native_689/MCpath38.xyz
ADDED
|
@@ -0,0 +1,63 @@
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| 1 |
+
61
|
| 2 |
+
61
|
| 3 |
+
S 40.8320 53.7107 91.3626
|
| 4 |
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S 40.8253 53.7000 91.3917
|
| 5 |
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S 40.7743 53.7503 91.4227
|
| 6 |
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S 40.7287 53.6817 91.4002
|
| 7 |
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S 40.6860 53.6520 91.3147
|
| 8 |
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S 40.6287 53.6118 91.3581
|
| 9 |
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S 40.5960 53.6136 91.4942
|
| 10 |
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S 40.5704 53.4992 91.5650
|
| 11 |
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S 40.5317 53.5855 91.4765
|
| 12 |
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S 40.5719 53.7501 91.3018
|
| 13 |
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S 40.5885 53.7126 91.2712
|
| 14 |
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S 40.5399 53.6864 91.3499
|
| 15 |
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S 40.5384 53.6997 91.5161
|
| 16 |
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S 40.5576 53.6928 91.6086
|
| 17 |
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S 40.5315 53.6236 91.5431
|
| 18 |
+
S 40.4732 53.4877 91.4591
|
| 19 |
+
S 40.4116 53.3737 91.3739
|
| 20 |
+
S 40.4023 53.2849 91.3886
|
| 21 |
+
S 40.4048 53.3622 91.4990
|
| 22 |
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S 40.4792 53.4316 91.5609
|
| 23 |
+
S 40.5203 53.3891 91.5474
|
| 24 |
+
S 40.4613 53.3219 91.4889
|
| 25 |
+
S 40.4549 53.3030 91.3899
|
| 26 |
+
S 40.5487 53.3116 91.3172
|
| 27 |
+
S 40.6191 53.2535 91.2273
|
| 28 |
+
S 40.7424 53.2701 91.2917
|
| 29 |
+
S 40.8709 53.3145 91.3367
|
| 30 |
+
S 40.8164 53.4784 91.3281
|
| 31 |
+
S 40.7173 53.8056 91.2304
|
| 32 |
+
S 40.6682 54.1491 91.1640
|
| 33 |
+
S 40.6955 54.6033 91.1434
|
| 34 |
+
S 40.7320 55.1502 91.1606
|
| 35 |
+
S 40.7166 55.3722 91.3132
|
| 36 |
+
S 40.8630 55.1946 91.5247
|
| 37 |
+
S 40.8265 54.9070 91.6974
|
| 38 |
+
S 40.7693 54.8887 92.0405
|
| 39 |
+
S 40.6011 54.9233 92.2780
|
| 40 |
+
S 40.5555 54.9363 92.4422
|
| 41 |
+
S 40.3674 54.9358 92.6418
|
| 42 |
+
S 40.1746 54.9634 92.7205
|
| 43 |
+
S 39.8661 54.9609 92.7464
|
| 44 |
+
S 39.6896 54.9411 92.9208
|
| 45 |
+
S 39.6603 54.8603 93.0916
|
| 46 |
+
S 39.6509 54.7320 93.3007
|
| 47 |
+
S 39.5770 54.6399 93.5002
|
| 48 |
+
S 39.5176 54.5110 93.6752
|
| 49 |
+
S 39.4920 54.3354 93.7085
|
| 50 |
+
S 39.4616 54.1558 93.7423
|
| 51 |
+
S 39.5342 54.0238 93.6932
|
| 52 |
+
S 39.6634 53.9682 93.6237
|
| 53 |
+
S 39.6460 54.0146 93.4329
|
| 54 |
+
S 39.6084 54.1116 93.2867
|
| 55 |
+
S 39.5837 54.2269 93.1527
|
| 56 |
+
S 39.5459 54.3218 93.1591
|
| 57 |
+
S 39.6005 54.3851 93.2483
|
| 58 |
+
S 39.7944 54.4517 93.4159
|
| 59 |
+
S 39.8479 54.4738 93.6905
|
| 60 |
+
S 39.9693 54.5313 94.0128
|
| 61 |
+
S 40.0380 54.5015 94.3555
|
| 62 |
+
S 40.0757 54.4873 94.6246
|
| 63 |
+
S 40.1229 54.4822 94.7692
|
1efc_ligand_native_689/MCpath39.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
+
S 40.4053 53.5341 91.5101
|
| 4 |
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S 40.4602 53.5280 91.4943
|
| 5 |
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S 40.5648 53.3582 91.4209
|
| 6 |
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S 40.5375 53.1999 91.3636
|
| 7 |
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S 40.3288 53.0829 91.4081
|
| 8 |
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|
| 9 |
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S 40.1317 53.0172 91.5356
|
| 10 |
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S 40.1914 53.0947 91.4899
|
| 11 |
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S 40.2176 53.2042 91.4774
|
| 12 |
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S 40.2597 53.3888 91.4739
|
| 13 |
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S 40.3675 53.6354 91.3712
|
| 14 |
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|
| 15 |
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S 40.4806 53.8008 91.2975
|
| 16 |
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S 40.5505 53.9499 91.3732
|
| 17 |
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S 40.6285 54.0480 91.5457
|
| 18 |
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S 40.6862 54.2122 91.6281
|
| 19 |
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S 40.7800 54.4365 91.7620
|
| 20 |
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S 40.7450 54.4557 91.9712
|
| 21 |
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S 40.6550 54.3997 92.1141
|
| 22 |
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S 40.6400 54.3718 92.1710
|
| 23 |
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S 40.6407 54.3525 92.3125
|
| 24 |
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S 40.6322 54.3669 92.3781
|
| 25 |
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S 40.5719 54.5013 92.2707
|
| 26 |
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S 40.5630 54.6663 92.0758
|
| 27 |
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S 40.5688 54.7472 91.9691
|
| 28 |
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S 40.5074 54.7868 91.9441
|
| 29 |
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S 40.4552 54.7150 92.0235
|
| 30 |
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S 40.3914 54.6549 92.1639
|
| 31 |
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S 40.3877 54.6968 92.2519
|
| 32 |
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S 40.4520 54.7042 92.2925
|
| 33 |
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S 40.4817 54.8487 92.3543
|
| 34 |
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S 40.4567 54.9376 92.3017
|
| 35 |
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S 40.4324 55.0360 92.2048
|
| 36 |
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S 40.4916 55.0857 92.1001
|
| 37 |
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S 40.4526 55.0057 91.9979
|
| 38 |
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S 40.4042 54.9734 91.8963
|
| 39 |
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S 40.5341 55.0238 91.8312
|
| 40 |
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S 40.5582 55.0409 91.7437
|
| 41 |
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S 40.4313 55.0179 91.7219
|
| 42 |
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S 40.3159 55.1851 91.8057
|
| 43 |
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S 40.2565 55.2916 91.9672
|
| 44 |
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S 40.2599 55.2930 92.1359
|
| 45 |
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S 40.4113 55.3128 92.2337
|
| 46 |
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S 40.4191 55.3833 92.3101
|
| 47 |
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S 40.2954 55.3491 92.3375
|
| 48 |
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S 40.2772 55.3155 92.3649
|
| 49 |
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S 40.3348 55.3591 92.3796
|
| 50 |
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S 40.3171 55.3389 92.4123
|
| 51 |
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S 40.3327 55.3355 92.5248
|
| 52 |
+
S 40.1554 55.4090 92.5769
|
| 53 |
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S 39.9282 55.3852 92.5781
|
| 54 |
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S 39.6535 55.3011 92.4888
|
| 55 |
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S 39.3911 55.2460 92.3993
|
| 56 |
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S 39.2876 55.2832 92.4172
|
| 57 |
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S 39.1943 55.3258 92.4766
|
| 58 |
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S 39.0860 55.2833 92.6278
|
| 59 |
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S 39.1365 55.1049 92.7001
|
| 60 |
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S 39.2440 54.9208 92.7769
|
| 61 |
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S 39.2651 54.9043 92.9001
|
| 62 |
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S 39.2431 54.8452 93.0666
|
| 63 |
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S 39.3076 54.7057 93.2622
|
| 64 |
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S 39.2149 54.6192 93.4586
|
| 65 |
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S 39.0824 54.4893 93.5069
|
| 66 |
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S 39.0076 54.3457 93.4078
|
| 67 |
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S 38.9922 54.3474 93.3828
|
| 68 |
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S 38.9315 54.3277 93.4888
|
| 69 |
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S 38.8589 54.3280 93.5013
|
| 70 |
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S 38.7565 54.3314 93.4972
|
| 71 |
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S 38.6208 54.2484 93.4017
|
| 72 |
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S 38.4937 54.1398 93.3022
|
| 73 |
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S 38.4314 54.0688 93.2701
|
| 74 |
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S 38.4464 54.1025 93.3145
|
| 75 |
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S 38.4525 54.2355 93.3793
|
| 76 |
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S 38.3985 54.3454 93.5253
|
| 77 |
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S 38.3491 54.3916 93.7408
|
| 78 |
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S 38.3004 54.4321 93.8265
|
| 79 |
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S 38.3242 54.3303 93.9230
|
| 80 |
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S 38.3723 54.2207 94.0645
|
| 81 |
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S 38.3928 54.0645 94.2778
|
| 82 |
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S 38.4855 54.0095 94.4941
|
| 83 |
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S 38.4787 53.9616 94.7171
|
| 84 |
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S 38.4431 53.9700 94.9526
|
| 85 |
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S 38.4581 53.9596 95.1764
|
| 86 |
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S 38.4653 53.9657 95.3826
|
| 87 |
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S 38.4292 53.9487 95.4764
|
| 88 |
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S 38.4818 53.9926 95.5559
|
| 89 |
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S 38.5513 54.1239 95.6936
|
| 90 |
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S 38.6295 54.2250 95.8074
|
| 91 |
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S 38.5825 54.2547 95.8954
|
| 92 |
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S 38.5828 54.2612 95.9653
|
| 93 |
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S 38.6566 54.2894 95.9731
|
| 94 |
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S 38.7471 54.3386 95.9016
|
| 95 |
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S 38.7898 54.3219 95.8720
|
| 96 |
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S 38.8156 54.4310 95.8636
|
| 97 |
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S 38.8540 54.6255 95.8667
|
| 98 |
+
S 38.9008 54.7334 95.8893
|
| 99 |
+
S 38.8447 54.6760 95.9556
|
| 100 |
+
S 38.8199 54.6199 96.0125
|
| 101 |
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S 38.6161 54.6319 96.0063
|
| 102 |
+
S 38.4760 54.6330 96.0250
|
| 103 |
+
S 38.3538 54.6605 95.9546
|
| 104 |
+
S 38.2679 54.6927 96.0009
|
| 105 |
+
S 38.1854 54.7888 96.1208
|
| 106 |
+
S 38.2576 54.8271 96.2951
|
| 107 |
+
S 38.3077 54.7390 96.4215
|
| 108 |
+
S 38.3014 54.6944 96.5803
|
| 109 |
+
S 38.2348 54.6756 96.6980
|
| 110 |
+
S 38.2548 54.6544 96.7528
|
| 111 |
+
S 38.3963 54.6182 96.8909
|
| 112 |
+
S 38.4678 54.5666 96.9600
|
| 113 |
+
S 38.5137 54.5901 97.0181
|
| 114 |
+
S 38.5624 54.5232 97.1430
|
| 115 |
+
S 38.5801 54.4750 97.2442
|
| 116 |
+
S 38.5816 54.4593 97.3648
|
| 117 |
+
S 38.5862 54.4468 97.5489
|
| 118 |
+
S 38.6476 54.3978 97.7128
|
| 119 |
+
S 38.7481 54.3543 97.8082
|
| 120 |
+
S 38.8270 54.4248 97.8409
|
| 121 |
+
S 38.8592 54.4867 97.8921
|
| 122 |
+
S 38.8668 54.4499 97.8752
|
| 123 |
+
S 38.8420 54.3973 97.9361
|
| 124 |
+
S 38.7680 54.3658 98.0802
|
| 125 |
+
S 38.7640 54.3147 98.2923
|
| 126 |
+
S 38.7515 54.3217 98.3764
|
| 127 |
+
S 38.7029 54.4160 98.4807
|
| 128 |
+
S 38.6872 54.5903 98.5995
|
1efc_ligand_native_689/MCpath4.xyz
ADDED
|
@@ -0,0 +1,101 @@
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|
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|
| 1 |
+
99
|
| 2 |
+
99
|
| 3 |
+
S 40.5637 53.1779 91.2073
|
| 4 |
+
S 40.5352 53.2196 91.2960
|
| 5 |
+
S 40.5440 53.2769 91.3751
|
| 6 |
+
S 40.5444 53.3561 91.4084
|
| 7 |
+
S 40.5072 53.4806 91.5021
|
| 8 |
+
S 40.6031 53.4083 91.5823
|
| 9 |
+
S 40.6166 53.4080 91.5408
|
| 10 |
+
S 40.4786 53.4413 91.4898
|
| 11 |
+
S 40.4705 53.4312 91.5041
|
| 12 |
+
S 40.5331 53.4823 91.4849
|
| 13 |
+
S 40.5836 53.4574 91.5549
|
| 14 |
+
S 40.5547 53.3337 91.5331
|
| 15 |
+
S 40.3590 53.2703 91.5097
|
| 16 |
+
S 40.3010 53.2297 91.5600
|
| 17 |
+
S 40.3608 53.2465 91.6171
|
| 18 |
+
S 40.4583 53.3459 91.6272
|
| 19 |
+
S 40.4139 53.4173 91.6658
|
| 20 |
+
S 40.3171 53.4573 91.7068
|
| 21 |
+
S 40.2504 53.4657 91.8077
|
| 22 |
+
S 40.3107 53.5179 92.0041
|
| 23 |
+
S 40.3233 53.6409 92.1792
|
| 24 |
+
S 40.4657 53.6739 92.2725
|
| 25 |
+
S 40.5329 53.6827 92.3454
|
| 26 |
+
S 40.6883 53.8656 92.2924
|
| 27 |
+
S 40.7724 53.9565 92.2926
|
| 28 |
+
S 40.7943 54.0922 92.3795
|
| 29 |
+
S 40.7532 54.1538 92.4777
|
| 30 |
+
S 40.6591 54.1286 92.4780
|
| 31 |
+
S 40.7117 54.0449 92.4666
|
| 32 |
+
S 40.8110 54.0207 92.5136
|
| 33 |
+
S 40.8632 54.0654 92.4398
|
| 34 |
+
S 40.8670 54.2007 92.3606
|
| 35 |
+
S 40.7426 54.4850 92.2215
|
| 36 |
+
S 40.6168 54.6828 92.2197
|
| 37 |
+
S 40.5421 54.7048 92.2979
|
| 38 |
+
S 40.6544 54.6743 92.3990
|
| 39 |
+
S 40.6308 54.6303 92.4485
|
| 40 |
+
S 40.6364 54.6004 92.4859
|
| 41 |
+
S 40.5572 54.4631 92.5570
|
| 42 |
+
S 40.4869 54.3260 92.5809
|
| 43 |
+
S 40.3973 54.2507 92.7790
|
| 44 |
+
S 40.3153 54.2691 93.1408
|
| 45 |
+
S 40.1942 54.2417 93.4786
|
| 46 |
+
S 40.1420 54.2261 93.7691
|
| 47 |
+
S 39.9849 54.2512 93.9007
|
| 48 |
+
S 39.7967 54.2972 93.9208
|
| 49 |
+
S 39.7670 54.2495 93.8936
|
| 50 |
+
S 39.7944 54.1039 93.8226
|
| 51 |
+
S 39.8519 54.0968 93.8579
|
| 52 |
+
S 39.8916 54.1244 93.8800
|
| 53 |
+
S 39.8805 54.0720 93.8972
|
| 54 |
+
S 39.8755 53.9433 93.8882
|
| 55 |
+
S 39.8699 53.9136 93.7681
|
| 56 |
+
S 39.8975 53.9465 93.6630
|
| 57 |
+
S 39.8851 54.0412 93.6134
|
| 58 |
+
S 39.7529 54.2694 93.4418
|
| 59 |
+
S 39.6809 54.3685 93.3400
|
| 60 |
+
S 39.5475 54.4168 93.2621
|
| 61 |
+
S 39.4199 54.4345 93.3348
|
| 62 |
+
S 39.3455 54.4133 93.5569
|
| 63 |
+
S 39.2675 54.4092 93.6040
|
| 64 |
+
S 39.1344 54.5242 93.5794
|
| 65 |
+
S 39.1575 54.5943 93.5773
|
| 66 |
+
S 39.2175 54.5753 93.6332
|
| 67 |
+
S 39.2165 54.5965 93.7060
|
| 68 |
+
S 39.2560 54.6574 94.0419
|
| 69 |
+
S 39.3704 54.6263 94.4091
|
| 70 |
+
S 39.3568 54.6457 94.7836
|
| 71 |
+
S 39.3528 54.6074 95.0752
|
| 72 |
+
S 39.3652 54.5446 95.4035
|
| 73 |
+
S 39.4905 54.4864 95.6279
|
| 74 |
+
S 39.5663 54.4989 95.7266
|
| 75 |
+
S 39.7502 54.4346 95.8358
|
| 76 |
+
S 39.9753 54.4151 95.9856
|
| 77 |
+
S 40.1538 54.4071 96.1745
|
| 78 |
+
S 40.2281 54.3907 96.3531
|
| 79 |
+
S 40.2601 54.3322 96.3777
|
| 80 |
+
S 40.4644 54.2623 96.3370
|
| 81 |
+
S 40.5707 54.2056 96.2921
|
| 82 |
+
S 40.5760 54.1988 96.2439
|
| 83 |
+
S 40.6596 54.2859 96.1997
|
| 84 |
+
S 40.7914 54.3842 96.1550
|
| 85 |
+
S 40.8311 54.4964 96.0979
|
| 86 |
+
S 40.7671 54.4983 96.0490
|
| 87 |
+
S 40.7812 54.4019 96.1549
|
| 88 |
+
S 40.6647 54.2997 96.3140
|
| 89 |
+
S 40.5307 54.3244 96.4739
|
| 90 |
+
S 40.3862 54.2504 96.6535
|
| 91 |
+
S 40.3716 54.2918 96.7317
|
| 92 |
+
S 40.3499 54.3619 96.7407
|
| 93 |
+
S 40.3422 54.5149 96.7970
|
| 94 |
+
S 40.3556 54.6905 96.9535
|
| 95 |
+
S 40.3911 54.7911 97.1528
|
| 96 |
+
S 40.4155 54.8503 97.4419
|
| 97 |
+
S 40.3628 54.8223 97.7660
|
| 98 |
+
S 40.3740 54.7339 98.0021
|
| 99 |
+
S 40.3354 54.6503 98.2911
|
| 100 |
+
S 40.3233 54.4762 98.5483
|
| 101 |
+
S 40.2073 54.4108 98.7389
|
1efc_ligand_native_689/MCpath40.xyz
ADDED
|
@@ -0,0 +1,33 @@
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| 1 |
+
31
|
| 2 |
+
31
|
| 3 |
+
S 40.4405 53.3667 91.3006
|
| 4 |
+
S 40.4470 53.3992 91.3758
|
| 5 |
+
S 40.3890 53.4973 91.4427
|
| 6 |
+
S 40.3761 53.4926 91.4879
|
| 7 |
+
S 40.3543 53.4942 91.5314
|
| 8 |
+
S 40.2555 53.4648 91.5505
|
| 9 |
+
S 40.2381 53.4815 91.5470
|
| 10 |
+
S 40.2471 53.4768 91.6246
|
| 11 |
+
S 40.3350 53.5448 91.5618
|
| 12 |
+
S 40.3827 53.5699 91.5054
|
| 13 |
+
S 40.4208 53.5359 91.5063
|
| 14 |
+
S 40.5017 53.5321 91.5677
|
| 15 |
+
S 40.4777 53.5794 91.5488
|
| 16 |
+
S 40.5134 53.6159 91.4208
|
| 17 |
+
S 40.7210 53.5500 91.2535
|
| 18 |
+
S 40.9140 53.5262 90.8822
|
| 19 |
+
S 40.9621 53.4948 90.5990
|
| 20 |
+
S 40.8889 53.6176 90.4874
|
| 21 |
+
S 40.7890 53.7424 90.5278
|
| 22 |
+
S 40.6900 53.6197 90.5724
|
| 23 |
+
S 40.7049 53.3881 90.6829
|
| 24 |
+
S 40.6987 53.0638 90.8431
|
| 25 |
+
S 40.6332 52.8978 91.1051
|
| 26 |
+
S 40.4694 53.0701 91.4662
|
| 27 |
+
S 40.4109 53.1216 91.9726
|
| 28 |
+
S 40.3172 53.1177 92.3763
|
| 29 |
+
S 40.2864 53.1623 92.8046
|
| 30 |
+
S 40.3496 53.2195 93.2383
|
| 31 |
+
S 40.4119 53.3483 93.5560
|
| 32 |
+
S 40.4261 53.4345 93.9296
|
| 33 |
+
S 40.4228 53.4434 93.9493
|
1efc_ligand_native_689/MCpath41.xyz
ADDED
|
@@ -0,0 +1,73 @@
|
|
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|
|
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|
|
|
|
|
|
| 1 |
+
71
|
| 2 |
+
71
|
| 3 |
+
S 40.5787 53.1593 91.3896
|
| 4 |
+
S 40.5604 53.2308 91.4163
|
| 5 |
+
S 40.5315 53.2842 91.4155
|
| 6 |
+
S 40.5946 53.2364 91.4056
|
| 7 |
+
S 40.5294 53.2654 91.3676
|
| 8 |
+
S 40.4607 53.3207 91.3203
|
| 9 |
+
S 40.4838 53.3168 91.2964
|
| 10 |
+
S 40.5369 53.3649 91.2749
|
| 11 |
+
S 40.5500 53.4546 91.2505
|
| 12 |
+
S 40.5376 53.5194 91.2335
|
| 13 |
+
S 40.6105 53.5237 91.2907
|
| 14 |
+
S 40.6231 53.5989 91.2444
|
| 15 |
+
S 40.5787 53.6265 91.1965
|
| 16 |
+
S 40.5810 53.5851 91.2412
|
| 17 |
+
S 40.5384 53.6033 91.2881
|
| 18 |
+
S 40.5289 53.5572 91.3519
|
| 19 |
+
S 40.5832 53.5227 91.4408
|
| 20 |
+
S 40.7305 53.5010 91.4869
|
| 21 |
+
S 40.8401 53.4730 91.4699
|
| 22 |
+
S 40.9301 53.4997 91.4446
|
| 23 |
+
S 40.9227 53.5267 91.4109
|
| 24 |
+
S 40.9614 53.5715 91.4188
|
| 25 |
+
S 40.8291 53.6690 91.4436
|
| 26 |
+
S 40.7814 53.7076 91.5763
|
| 27 |
+
S 40.7295 53.7600 91.6799
|
| 28 |
+
S 40.6428 53.8200 91.8730
|
| 29 |
+
S 40.7235 53.8910 92.1396
|
| 30 |
+
S 40.7177 54.0159 92.3962
|
| 31 |
+
S 40.6412 54.0548 92.4672
|
| 32 |
+
S 40.5379 54.0992 92.4044
|
| 33 |
+
S 40.4564 54.1497 92.4558
|
| 34 |
+
S 40.4006 54.0919 92.6088
|
| 35 |
+
S 40.3172 54.0507 92.7340
|
| 36 |
+
S 40.3603 54.0239 92.7455
|
| 37 |
+
S 40.6471 53.9830 92.7603
|
| 38 |
+
S 40.8904 54.0419 92.7720
|
| 39 |
+
S 41.0334 54.1512 92.7216
|
| 40 |
+
S 41.1914 54.4074 92.6846
|
| 41 |
+
S 41.2470 54.5200 92.7811
|
| 42 |
+
S 41.3140 54.5434 92.9481
|
| 43 |
+
S 41.3207 54.5438 93.0321
|
| 44 |
+
S 41.3667 54.6386 93.0570
|
| 45 |
+
S 41.3446 54.6548 93.1236
|
| 46 |
+
S 41.2687 54.6226 93.0419
|
| 47 |
+
S 41.4642 54.6099 93.1746
|
| 48 |
+
S 41.6163 54.5102 93.3235
|
| 49 |
+
S 41.6217 54.4037 93.4529
|
| 50 |
+
S 41.4796 54.2277 93.5275
|
| 51 |
+
S 41.4803 54.2296 93.6020
|
| 52 |
+
S 41.5743 54.2369 93.6529
|
| 53 |
+
S 41.5814 54.1963 93.6937
|
| 54 |
+
S 41.5913 54.2442 93.7477
|
| 55 |
+
S 41.6556 54.1396 93.8076
|
| 56 |
+
S 41.6064 54.0162 94.0465
|
| 57 |
+
S 41.4449 53.9371 94.2954
|
| 58 |
+
S 41.3470 54.0342 94.5224
|
| 59 |
+
S 41.4542 54.1746 94.7193
|
| 60 |
+
S 41.4029 54.2021 94.7942
|
| 61 |
+
S 41.2885 54.1546 94.8923
|
| 62 |
+
S 41.1270 54.0706 94.9174
|
| 63 |
+
S 41.0905 54.0373 94.8859
|
| 64 |
+
S 40.9629 53.9854 94.7528
|
| 65 |
+
S 40.8254 53.9819 94.6787
|
| 66 |
+
S 40.7274 54.0004 94.6236
|
| 67 |
+
S 40.6831 54.0547 94.5628
|
| 68 |
+
S 40.7940 54.2067 94.3227
|
| 69 |
+
S 40.8408 54.1944 94.2124
|
| 70 |
+
S 40.6313 54.0261 94.1332
|
| 71 |
+
S 40.2836 53.9870 93.7439
|
| 72 |
+
S 39.8549 53.9586 93.2601
|
| 73 |
+
S 39.4122 53.9561 93.0131
|
1efc_ligand_native_689/MCpath42.xyz
ADDED
|
@@ -0,0 +1,6 @@
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|
|
|
| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 40.1115 53.5720 91.0915
|
| 4 |
+
S 40.1676 53.6134 91.3152
|
| 5 |
+
S 40.1579 53.6021 91.3942
|
| 6 |
+
S 40.1721 53.6840 91.3136
|
1efc_ligand_native_689/MCpath43.xyz
ADDED
|
@@ -0,0 +1,9 @@
|
|
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|
|
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|
| 1 |
+
7
|
| 2 |
+
7
|
| 3 |
+
S 40.9071 53.7027 91.1213
|
| 4 |
+
S 40.7344 53.4758 91.4686
|
| 5 |
+
S 40.6429 53.3458 91.5973
|
| 6 |
+
S 40.6530 53.2572 91.7059
|
| 7 |
+
S 40.5208 53.1914 91.7290
|
| 8 |
+
S 40.4057 53.2361 91.6559
|
| 9 |
+
S 40.4066 53.3112 91.6113
|
1efc_ligand_native_689/MCpath44.xyz
ADDED
|
@@ -0,0 +1,70 @@
|
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|
| 1 |
+
68
|
| 2 |
+
68
|
| 3 |
+
S 40.5335 53.1102 91.4261
|
| 4 |
+
S 40.5896 53.1322 91.4282
|
| 5 |
+
S 40.5745 53.2010 91.4275
|
| 6 |
+
S 40.5732 53.2907 91.4265
|
| 7 |
+
S 40.4709 53.4042 91.4066
|
| 8 |
+
S 40.4757 53.5243 91.4015
|
| 9 |
+
S 40.5725 53.5981 91.4028
|
| 10 |
+
S 40.5344 53.6617 91.4546
|
| 11 |
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S 40.5085 53.6690 91.5572
|
| 12 |
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S 40.5280 53.5905 91.5908
|
| 13 |
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S 40.5871 53.6339 91.6574
|
| 14 |
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S 40.5510 53.7224 91.7397
|
| 15 |
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S 40.5106 53.7843 91.8081
|
| 16 |
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S 40.5187 53.7905 91.8638
|
| 17 |
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S 40.5453 53.8132 91.9049
|
| 18 |
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S 40.5891 53.9210 91.8835
|
| 19 |
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S 40.7157 54.0346 91.9565
|
| 20 |
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S 40.7096 54.0853 92.1652
|
| 21 |
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S 40.6349 54.1463 92.3026
|
| 22 |
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S 40.5950 54.2075 92.3951
|
| 23 |
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S 40.5779 54.3107 92.3977
|
| 24 |
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S 40.5563 54.3545 92.3249
|
| 25 |
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S 40.5239 54.3910 92.2984
|
| 26 |
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S 40.5009 54.4345 92.3331
|
| 27 |
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S 40.4243 54.4889 92.4165
|
| 28 |
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S 40.3797 54.5254 92.4043
|
| 29 |
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S 40.5095 54.5292 92.3445
|
| 30 |
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S 40.5032 54.5882 92.4292
|
| 31 |
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S 40.4626 54.5896 92.5088
|
| 32 |
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S 40.4157 54.6134 92.5892
|
| 33 |
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S 40.3951 54.6097 92.6885
|
| 34 |
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S 40.4020 54.6339 92.9047
|
| 35 |
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S 40.4531 54.6397 93.1515
|
| 36 |
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S 40.5027 54.4768 93.3612
|
| 37 |
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S 40.6720 54.3390 93.6721
|
| 38 |
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S 40.6632 54.2779 93.8755
|
| 39 |
+
S 40.6267 54.2396 93.8958
|
| 40 |
+
S 40.5815 54.2788 93.8896
|
| 41 |
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S 40.6122 54.2851 93.8283
|
| 42 |
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S 40.6468 54.2674 93.7454
|
| 43 |
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S 40.6953 54.2544 93.7505
|
| 44 |
+
S 40.6698 54.2530 93.7530
|
| 45 |
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S 40.7376 54.2930 93.8111
|
| 46 |
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S 40.7048 54.2430 93.8956
|
| 47 |
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S 40.6530 54.2005 93.9873
|
| 48 |
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S 40.5693 54.1993 94.1647
|
| 49 |
+
S 40.5107 54.2210 94.4091
|
| 50 |
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S 40.4518 54.2259 94.5026
|
| 51 |
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S 40.3827 54.1635 94.5479
|
| 52 |
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S 40.3290 54.0639 94.7473
|
| 53 |
+
S 40.3147 53.9876 94.8994
|
| 54 |
+
S 40.3396 53.9528 94.9520
|
| 55 |
+
S 40.4397 53.8907 94.9713
|
| 56 |
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S 40.5441 53.7703 94.9832
|
| 57 |
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S 40.6449 53.7126 94.9932
|
| 58 |
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S 40.6843 53.5870 95.0153
|
| 59 |
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S 40.6974 53.4135 95.0613
|
| 60 |
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S 40.7047 53.2915 95.1449
|
| 61 |
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S 40.7214 53.1723 94.9745
|
| 62 |
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S 40.7492 53.0494 94.9075
|
| 63 |
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S 40.8684 53.0885 94.9792
|
| 64 |
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S 40.9768 53.2166 95.1530
|
| 65 |
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S 40.9756 53.2733 95.3943
|
| 66 |
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S 40.9489 53.1612 95.6432
|
| 67 |
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S 41.0278 53.0569 95.8993
|
| 68 |
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S 40.9577 52.9873 96.1418
|
| 69 |
+
S 40.9322 53.0169 96.4131
|
| 70 |
+
S 40.9482 53.0981 96.6958
|
1efc_ligand_native_689/MCpath46.xyz
ADDED
|
@@ -0,0 +1,57 @@
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|
| 1 |
+
55
|
| 2 |
+
55
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| 3 |
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| 4 |
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|
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| 8 |
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S 40.6295 53.2418 91.2985
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 40.4199 54.1160 91.7662
|
| 13 |
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S 40.4347 54.1533 91.9884
|
| 14 |
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S 40.4795 54.1290 91.9984
|
| 15 |
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S 40.5323 54.1569 91.9590
|
| 16 |
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S 40.7021 54.1901 91.9732
|
| 17 |
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S 40.7636 54.2189 92.0330
|
| 18 |
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S 40.7631 54.2732 91.9405
|
| 19 |
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|
| 20 |
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S 40.6526 54.4114 91.7055
|
| 21 |
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S 40.4789 54.4256 91.7876
|
| 22 |
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S 40.5462 54.4624 92.0120
|
| 23 |
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S 40.5381 54.5383 92.2149
|
| 24 |
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S 40.5882 54.5927 92.4713
|
| 25 |
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S 40.7050 54.6246 92.7830
|
| 26 |
+
S 40.7901 54.6133 93.0275
|
| 27 |
+
S 40.8241 54.4883 93.1728
|
| 28 |
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S 40.8709 54.3869 93.3288
|
| 29 |
+
S 40.9095 54.3367 93.4676
|
| 30 |
+
S 40.8948 54.2897 93.5403
|
| 31 |
+
S 40.8530 54.3274 93.5437
|
| 32 |
+
S 40.7653 54.2428 93.4445
|
| 33 |
+
S 40.6627 54.1208 93.3100
|
| 34 |
+
S 40.5751 54.1383 93.1880
|
| 35 |
+
S 40.5156 54.2826 93.0669
|
| 36 |
+
S 40.5058 54.3701 92.9482
|
| 37 |
+
S 40.5164 54.4374 92.9010
|
| 38 |
+
S 40.5399 54.4941 92.9751
|
| 39 |
+
S 40.5204 54.5076 93.0589
|
| 40 |
+
S 40.4808 54.4865 93.0527
|
| 41 |
+
S 40.3815 54.5041 92.9617
|
| 42 |
+
S 40.3960 54.4656 92.9998
|
| 43 |
+
S 40.5532 54.4447 93.0829
|
| 44 |
+
S 40.6522 54.3995 93.1878
|
| 45 |
+
S 40.9132 54.4383 93.3653
|
| 46 |
+
S 41.0823 54.5205 93.5269
|
| 47 |
+
S 41.0677 54.5776 93.6184
|
| 48 |
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S 41.0310 54.5618 93.6213
|
| 49 |
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S 41.0118 54.6687 93.7265
|
| 50 |
+
S 41.1111 54.8376 93.9539
|
| 51 |
+
S 40.9944 54.8466 94.1984
|
| 52 |
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S 40.8873 54.7723 94.4996
|
| 53 |
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S 40.7756 54.4434 94.8048
|
| 54 |
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S 40.4869 54.1292 94.8948
|
| 55 |
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S 40.2730 53.9887 94.8199
|
| 56 |
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S 40.1477 53.9698 94.8341
|
| 57 |
+
S 40.0467 54.0207 94.8292
|
1efc_ligand_native_689/MCpath47.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 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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S 40.6532 53.0349 91.3716
|
| 9 |
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S 40.7005 53.0118 91.3314
|
| 10 |
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S 40.7369 53.1917 91.2662
|
| 11 |
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S 40.7575 53.3628 91.2263
|
| 12 |
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S 40.7078 53.4754 91.2523
|
| 13 |
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S 40.6891 53.5407 91.2273
|
| 14 |
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S 40.5961 53.5156 91.3000
|
| 15 |
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S 40.5797 53.5572 91.4527
|
| 16 |
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S 40.5589 53.6158 91.5862
|
| 17 |
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S 40.6140 53.6025 91.6259
|
| 18 |
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S 40.5742 53.5937 91.6193
|
| 19 |
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S 40.4834 53.6016 91.6537
|
| 20 |
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S 40.5396 53.3739 91.5573
|
| 21 |
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S 40.5616 53.3163 91.4378
|
| 22 |
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|
| 23 |
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S 40.4905 53.2587 91.5335
|
| 24 |
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S 40.4435 53.2677 91.6335
|
| 25 |
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S 40.3945 53.3245 91.8479
|
| 26 |
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S 40.4821 53.3686 92.1056
|
| 27 |
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S 40.5560 53.4304 92.3204
|
| 28 |
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S 40.5058 53.5344 92.6492
|
| 29 |
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S 40.3974 53.6929 92.9486
|
| 30 |
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S 40.3594 53.8001 93.1369
|
| 31 |
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S 40.3877 53.8358 93.3582
|
| 32 |
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S 40.3319 53.9519 93.6233
|
| 33 |
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S 40.2654 54.0563 93.8048
|
| 34 |
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S 40.3046 54.0364 93.8374
|
| 35 |
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S 40.3561 53.9744 93.7230
|
| 36 |
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S 40.3515 53.9684 93.5545
|
| 37 |
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S 40.4314 54.0951 93.4684
|
| 38 |
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S 40.5779 54.1122 93.4145
|
| 39 |
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S 40.6571 53.9667 93.4225
|
| 40 |
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S 40.6711 53.9116 93.3745
|
| 41 |
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S 40.8159 53.9869 93.2845
|
| 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 40.7990 54.4006 93.2745
|
| 48 |
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S 40.8105 54.6389 93.3597
|
| 49 |
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S 40.9348 54.7173 93.5431
|
| 50 |
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|
| 51 |
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S 40.8216 54.8104 93.7309
|
| 52 |
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S 40.7380 54.8005 93.7401
|
| 53 |
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S 40.6114 54.7508 93.9148
|
| 54 |
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S 40.5861 54.7103 94.1191
|
| 55 |
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S 40.4939 54.6171 94.4265
|
| 56 |
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S 40.4184 54.3899 94.7445
|
| 57 |
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S 40.4083 54.2513 95.0634
|
| 58 |
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S 40.4478 54.0758 95.3706
|
| 59 |
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S 40.3852 53.8675 95.6045
|
| 60 |
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S 40.3964 53.7685 95.7608
|
| 61 |
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S 40.0844 53.7447 95.7933
|
| 62 |
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S 39.8695 53.7141 95.7418
|
| 63 |
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S 39.7414 53.6872 95.7234
|
| 64 |
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S 39.6958 53.7315 95.6757
|
| 65 |
+
S 39.5258 53.6919 95.5929
|
| 66 |
+
S 39.2757 53.5807 95.5271
|
| 67 |
+
S 38.9748 53.4920 95.5652
|
| 68 |
+
S 38.7348 53.4026 95.6589
|
| 69 |
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S 38.5372 53.4473 95.6751
|
| 70 |
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S 38.4275 53.4935 95.6566
|
| 71 |
+
S 38.3337 53.4449 95.6263
|
| 72 |
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S 38.2869 53.4786 95.4735
|
| 73 |
+
S 38.4016 53.3635 95.2966
|
| 74 |
+
S 38.4677 53.2013 95.2527
|
| 75 |
+
S 38.3992 53.1584 95.1578
|
| 76 |
+
S 38.3188 53.2318 94.9977
|
| 77 |
+
S 38.2981 53.3470 94.9183
|
| 78 |
+
S 38.2973 53.4477 94.8926
|
| 79 |
+
S 38.2578 53.5581 94.8667
|
| 80 |
+
S 38.2058 53.5243 94.8597
|
| 81 |
+
S 38.1496 53.4614 94.9323
|
| 82 |
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S 38.0062 53.3699 94.8511
|
| 83 |
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S 37.8824 53.2560 94.8065
|
| 84 |
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S 37.7508 53.2298 94.8841
|
| 85 |
+
S 37.9271 53.1779 95.0188
|
| 86 |
+
S 38.0325 53.1146 95.1014
|
| 87 |
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S 38.0319 53.0289 95.3177
|
| 88 |
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S 38.0693 53.0408 95.4475
|
| 89 |
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S 38.1326 53.1923 95.5476
|
| 90 |
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S 38.0405 53.4271 95.6141
|
| 91 |
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S 37.9831 53.6791 95.7616
|
| 92 |
+
S 38.0683 53.9069 95.9098
|
| 93 |
+
S 38.1536 54.1836 96.0497
|
| 94 |
+
S 38.2538 54.5347 96.2801
|
| 95 |
+
S 38.2586 54.9174 96.5352
|
| 96 |
+
S 38.2713 55.1872 96.8949
|
| 97 |
+
S 38.3812 55.3634 97.3059
|
| 98 |
+
S 38.4935 55.4980 97.5661
|
| 99 |
+
S 38.5609 55.6695 97.6961
|
| 100 |
+
S 38.6155 55.7818 97.7754
|
| 101 |
+
S 38.7801 55.8580 97.9061
|
| 102 |
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S 38.9769 55.9303 97.9537
|
| 103 |
+
S 39.1992 56.1266 98.0734
|
| 104 |
+
S 39.4091 56.1665 98.1388
|
| 105 |
+
S 39.4744 56.1631 98.1001
|
| 106 |
+
S 39.5510 56.2692 98.1381
|
| 107 |
+
S 39.6436 56.4423 98.2955
|
| 108 |
+
S 39.6626 56.6544 98.4798
|
| 109 |
+
S 39.6404 56.9275 98.6384
|
| 110 |
+
S 39.5476 57.1321 98.6970
|
1efc_ligand_native_689/MCpath5.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
|
|
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|
|
| 1 |
+
100
|
| 2 |
+
100
|
| 3 |
+
S 40.5642 53.1876 91.2332
|
| 4 |
+
S 40.5389 53.2719 91.3823
|
| 5 |
+
S 40.5738 53.2732 91.4794
|
| 6 |
+
S 40.5330 53.2423 91.5238
|
| 7 |
+
S 40.5525 53.2232 91.5212
|
| 8 |
+
S 40.6451 53.1799 91.4805
|
| 9 |
+
S 40.6224 53.1751 91.4527
|
| 10 |
+
S 40.6651 53.1993 91.4099
|
| 11 |
+
S 40.7030 53.2978 91.4030
|
| 12 |
+
S 40.7667 53.4292 91.4687
|
| 13 |
+
S 40.8067 53.4724 91.5056
|
| 14 |
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S 40.7099 53.5104 91.5675
|
| 15 |
+
S 40.6048 53.4634 91.6161
|
| 16 |
+
S 40.4486 53.4386 91.7225
|
| 17 |
+
S 40.4139 53.5228 91.8269
|
| 18 |
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S 40.4987 53.5819 92.1612
|
| 19 |
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S 40.4396 53.5001 92.5613
|
| 20 |
+
S 40.4587 53.5221 92.8544
|
| 21 |
+
S 40.3577 53.5854 93.0707
|
| 22 |
+
S 40.3757 53.7001 93.2543
|
| 23 |
+
S 40.3994 53.7510 93.4191
|
| 24 |
+
S 40.3988 53.7662 93.5272
|
| 25 |
+
S 40.4558 53.6774 93.5302
|
| 26 |
+
S 40.5001 53.4565 93.5164
|
| 27 |
+
S 40.4695 53.3114 93.5088
|
| 28 |
+
S 40.3339 53.3723 93.4749
|
| 29 |
+
S 40.1861 53.3486 93.4034
|
| 30 |
+
S 40.1876 53.2543 93.3048
|
| 31 |
+
S 40.1811 53.2306 93.3343
|
| 32 |
+
S 40.0692 53.2424 93.3011
|
| 33 |
+
S 39.9584 53.2924 93.2377
|
| 34 |
+
S 39.9089 53.5197 93.1574
|
| 35 |
+
S 39.7701 53.7205 93.1674
|
| 36 |
+
S 39.7006 53.8283 93.2812
|
| 37 |
+
S 39.5968 53.8486 93.3759
|
| 38 |
+
S 39.5232 53.8567 93.3594
|
| 39 |
+
S 39.5067 53.8080 93.3352
|
| 40 |
+
S 39.4187 53.7749 93.3216
|
| 41 |
+
S 39.4197 53.6226 93.3817
|
| 42 |
+
S 39.3979 53.5284 93.4199
|
| 43 |
+
S 39.3762 53.6077 93.4243
|
| 44 |
+
S 39.4774 53.6994 93.4872
|
| 45 |
+
S 39.5654 53.7223 93.5687
|
| 46 |
+
S 39.4635 53.6752 93.6648
|
| 47 |
+
S 39.4572 53.5855 93.7587
|
| 48 |
+
S 39.3618 53.5483 93.9332
|
| 49 |
+
S 39.2810 53.4949 94.1011
|
| 50 |
+
S 39.2028 53.5317 94.2370
|
| 51 |
+
S 39.1659 53.6098 94.4115
|
| 52 |
+
S 39.0730 53.6329 94.5676
|
| 53 |
+
S 38.9550 53.6895 94.6999
|
| 54 |
+
S 38.7332 53.7928 94.7871
|
| 55 |
+
S 38.6718 53.7566 94.8595
|
| 56 |
+
S 38.7716 53.7206 94.8172
|
| 57 |
+
S 38.8973 53.7817 94.8158
|
| 58 |
+
S 38.9664 53.9050 94.8043
|
| 59 |
+
S 38.8429 54.0743 94.8297
|
| 60 |
+
S 38.7232 54.1614 94.9269
|
| 61 |
+
S 38.6192 54.1186 94.9598
|
| 62 |
+
S 38.5314 54.0918 95.0062
|
| 63 |
+
S 38.4583 54.1300 95.0805
|
| 64 |
+
S 38.4610 54.2081 95.2652
|
| 65 |
+
S 38.4771 54.3197 95.5459
|
| 66 |
+
S 38.4299 54.3953 95.7293
|
| 67 |
+
S 38.4001 54.4268 95.9072
|
| 68 |
+
S 38.4844 54.4034 95.8992
|
| 69 |
+
S 38.4521 54.3673 95.8242
|
| 70 |
+
S 38.4886 54.2843 95.8909
|
| 71 |
+
S 38.5754 54.0825 95.9450
|
| 72 |
+
S 38.6745 53.9703 95.9923
|
| 73 |
+
S 38.8008 54.0063 96.0592
|
| 74 |
+
S 38.8743 54.1708 96.0408
|
| 75 |
+
S 38.9168 54.3017 96.0554
|
| 76 |
+
S 39.0237 54.3872 96.2204
|
| 77 |
+
S 39.0403 54.4087 96.3878
|
| 78 |
+
S 39.0558 54.4444 96.5681
|
| 79 |
+
S 39.0177 54.5303 96.7225
|
| 80 |
+
S 39.1275 54.6079 96.7695
|
| 81 |
+
S 39.1689 54.7553 96.7174
|
| 82 |
+
S 39.3667 54.7848 96.6892
|
| 83 |
+
S 39.6481 54.7365 96.7368
|
| 84 |
+
S 39.9771 54.6426 96.8587
|
| 85 |
+
S 40.2150 54.5257 96.9968
|
| 86 |
+
S 40.3459 54.5055 97.0654
|
| 87 |
+
S 40.4215 54.4516 97.0447
|
| 88 |
+
S 40.4273 54.4657 97.1005
|
| 89 |
+
S 40.5585 54.4330 97.1892
|
| 90 |
+
S 40.7422 54.3087 97.3255
|
| 91 |
+
S 40.9183 54.1836 97.4988
|
| 92 |
+
S 40.9042 54.1387 97.6570
|
| 93 |
+
S 40.8878 54.1636 97.7612
|
| 94 |
+
S 40.7991 54.1924 97.8303
|
| 95 |
+
S 40.6819 54.1200 97.9027
|
| 96 |
+
S 40.6264 54.0729 98.0665
|
| 97 |
+
S 40.6238 54.1437 98.2559
|
| 98 |
+
S 40.5428 54.1823 98.3580
|
| 99 |
+
S 40.6427 54.3015 98.4227
|
| 100 |
+
S 40.6466 54.3949 98.5161
|
| 101 |
+
S 40.6102 54.3933 98.5732
|
| 102 |
+
S 40.5197 54.3606 98.6200
|
1efc_ligand_native_689/MCpath50.xyz
ADDED
|
@@ -0,0 +1,31 @@
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|
| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 40.4646 53.2183 91.2918
|
| 4 |
+
S 40.5225 53.2345 91.4261
|
| 5 |
+
S 40.5199 53.2409 91.4571
|
| 6 |
+
S 40.3890 53.2423 91.4184
|
| 7 |
+
S 40.3511 53.3008 91.3702
|
| 8 |
+
S 40.3983 53.3231 91.4044
|
| 9 |
+
S 40.5304 53.3612 91.3419
|
| 10 |
+
S 40.7723 53.5084 91.0909
|
| 11 |
+
S 40.7132 53.6027 91.0586
|
| 12 |
+
S 40.5975 53.5238 91.0297
|
| 13 |
+
S 40.4795 53.5290 91.0752
|
| 14 |
+
S 40.4377 53.5659 91.1256
|
| 15 |
+
S 40.4813 53.5518 91.1578
|
| 16 |
+
S 40.3120 53.6095 91.1559
|
| 17 |
+
S 40.2847 53.5669 91.2512
|
| 18 |
+
S 40.2245 53.6217 91.2176
|
| 19 |
+
S 40.2501 53.6921 91.2499
|
| 20 |
+
S 40.3265 53.6721 91.3107
|
| 21 |
+
S 40.3683 53.6763 91.3029
|
| 22 |
+
S 40.4702 53.7747 91.2383
|
| 23 |
+
S 40.3596 53.7775 91.3069
|
| 24 |
+
S 40.2970 53.7952 91.3696
|
| 25 |
+
S 40.4227 53.7716 91.4519
|
| 26 |
+
S 40.4199 53.8070 91.4873
|
| 27 |
+
S 40.4443 53.7274 91.6016
|
| 28 |
+
S 40.4404 53.6809 91.7836
|
| 29 |
+
S 40.4492 53.6401 92.0025
|
| 30 |
+
S 40.4937 53.6175 92.3044
|
| 31 |
+
S 132.3078 51.7803 91.3557
|
1efc_ligand_native_689/MCpath6.xyz
ADDED
|
@@ -0,0 +1,34 @@
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| 1 |
+
32
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| 2 |
+
32
|
| 3 |
+
S 40.5728 53.4187 91.3731
|
| 4 |
+
S 40.5894 53.3463 91.4147
|
| 5 |
+
S 40.5537 53.2964 91.5822
|
| 6 |
+
S 40.4676 53.3851 91.6639
|
| 7 |
+
S 40.4182 53.4973 91.6850
|
| 8 |
+
S 40.4169 53.4440 91.8082
|
| 9 |
+
S 40.3148 53.5033 91.8445
|
| 10 |
+
S 40.2672 53.6550 91.9278
|
| 11 |
+
S 40.3407 53.6979 91.9993
|
| 12 |
+
S 40.4041 53.6013 92.0852
|
| 13 |
+
S 40.4321 53.6066 92.0776
|
| 14 |
+
S 40.4647 53.7197 92.1119
|
| 15 |
+
S 40.4339 53.8559 92.2104
|
| 16 |
+
S 40.4149 53.9427 92.2624
|
| 17 |
+
S 40.4630 54.2149 92.1498
|
| 18 |
+
S 40.3162 54.3394 91.9196
|
| 19 |
+
S 40.2778 54.4426 91.6729
|
| 20 |
+
S 40.2853 54.8341 91.3596
|
| 21 |
+
S 40.4198 55.1850 91.1960
|
| 22 |
+
S 40.5582 55.2925 91.0800
|
| 23 |
+
S 40.5603 55.2468 90.9409
|
| 24 |
+
S 40.4253 55.4497 90.8944
|
| 25 |
+
S 40.2795 55.6528 90.8620
|
| 26 |
+
S 40.2919 55.8589 91.0412
|
| 27 |
+
S 40.5308 55.8906 91.3304
|
| 28 |
+
S 40.5694 55.8814 91.7116
|
| 29 |
+
S 40.4374 55.8758 92.2000
|
| 30 |
+
S 40.4081 55.8355 92.5844
|
| 31 |
+
S 40.3545 55.6299 92.8432
|
| 32 |
+
S 40.1965 55.4876 92.9448
|
| 33 |
+
S 40.1767 55.3790 93.2021
|
| 34 |
+
S 40.1732 55.3539 93.2921
|
1efc_ligand_native_689/MCpath7.xyz
ADDED
|
@@ -0,0 +1,50 @@
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|
|
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|
| 1 |
+
48
|
| 2 |
+
48
|
| 3 |
+
S 40.5173 53.3074 91.4356
|
| 4 |
+
S 40.4509 53.1976 91.3901
|
| 5 |
+
S 40.3086 53.1708 91.3157
|
| 6 |
+
S 40.2986 53.0259 91.6077
|
| 7 |
+
S 40.2014 52.9403 91.7593
|
| 8 |
+
S 39.9074 52.9399 91.8429
|
| 9 |
+
S 39.8273 52.8696 91.8630
|
| 10 |
+
S 39.8342 52.7206 91.8417
|
| 11 |
+
S 39.8380 52.6356 91.9303
|
| 12 |
+
S 39.8481 52.7242 91.9747
|
| 13 |
+
S 39.9034 52.8656 91.8799
|
| 14 |
+
S 39.9322 52.8735 91.6886
|
| 15 |
+
S 40.0281 52.8235 91.5361
|
| 16 |
+
S 40.0633 52.8461 91.3910
|
| 17 |
+
S 40.0724 52.8558 91.2342
|
| 18 |
+
S 39.9995 52.8104 91.1046
|
| 19 |
+
S 39.9664 52.7149 91.0410
|
| 20 |
+
S 39.8439 52.6834 91.0170
|
| 21 |
+
S 39.7977 52.6056 90.9410
|
| 22 |
+
S 39.6923 52.4962 91.0006
|
| 23 |
+
S 39.6646 52.3500 91.0578
|
| 24 |
+
S 39.6350 52.3717 91.0476
|
| 25 |
+
S 39.5546 52.3728 91.0223
|
| 26 |
+
S 39.5699 52.2682 91.0417
|
| 27 |
+
S 39.6636 52.2817 91.0733
|
| 28 |
+
S 39.7033 52.4156 91.0971
|
| 29 |
+
S 39.7164 52.4635 91.1553
|
| 30 |
+
S 39.7299 52.4795 91.2195
|
| 31 |
+
S 39.6432 52.5340 91.2639
|
| 32 |
+
S 39.5688 52.5701 91.3109
|
| 33 |
+
S 39.5465 52.5152 91.3525
|
| 34 |
+
S 39.4723 52.5139 91.4972
|
| 35 |
+
S 39.4522 52.5698 91.6496
|
| 36 |
+
S 39.5590 52.5862 91.8490
|
| 37 |
+
S 39.6148 52.6807 92.0496
|
| 38 |
+
S 39.6462 52.7844 92.1343
|
| 39 |
+
S 39.6416 52.7176 92.2245
|
| 40 |
+
S 39.7854 52.6927 92.3127
|
| 41 |
+
S 39.8727 52.7002 92.4554
|
| 42 |
+
S 39.8197 52.7725 92.6394
|
| 43 |
+
S 39.7684 52.8051 92.8415
|
| 44 |
+
S 39.8796 52.7905 92.9768
|
| 45 |
+
S 39.9322 52.7390 93.0966
|
| 46 |
+
S 39.9182 52.7803 93.2420
|
| 47 |
+
S 39.8373 52.7776 93.3906
|
| 48 |
+
S 39.7671 52.8274 93.4818
|
| 49 |
+
S 39.7389 52.8993 93.4832
|
| 50 |
+
S 42.0040 51.5265 94.9094
|
1efc_ligand_native_689/MCpath8.xyz
ADDED
|
@@ -0,0 +1,31 @@
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|
| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 40.4037 53.4635 91.3989
|
| 4 |
+
S 40.5213 53.3629 91.5719
|
| 5 |
+
S 40.5166 53.3900 91.6228
|
| 6 |
+
S 40.4931 53.4199 91.8034
|
| 7 |
+
S 40.4814 53.4926 91.9266
|
| 8 |
+
S 40.5221 53.6276 92.0771
|
| 9 |
+
S 40.6939 53.6896 92.2374
|
| 10 |
+
S 40.7738 53.5649 92.4182
|
| 11 |
+
S 40.7574 53.4608 92.4957
|
| 12 |
+
S 40.6591 53.4572 92.5277
|
| 13 |
+
S 40.5203 53.4985 92.6467
|
| 14 |
+
S 40.5387 53.4685 92.7230
|
| 15 |
+
S 40.5311 53.4344 92.7435
|
| 16 |
+
S 40.6047 53.4835 92.8430
|
| 17 |
+
S 40.6876 53.5491 92.9950
|
| 18 |
+
S 40.6873 53.6726 93.1028
|
| 19 |
+
S 40.8267 53.7459 93.1739
|
| 20 |
+
S 40.8610 53.7483 93.3427
|
| 21 |
+
S 40.8169 53.7868 93.4086
|
| 22 |
+
S 40.7458 53.7547 93.4645
|
| 23 |
+
S 40.6693 53.6267 93.6344
|
| 24 |
+
S 40.8292 53.5649 93.6344
|
| 25 |
+
S 40.7940 53.5663 93.5274
|
| 26 |
+
S 40.8339 53.5736 93.4078
|
| 27 |
+
S 40.8164 53.4761 93.4491
|
| 28 |
+
S 40.7029 53.5437 93.5285
|
| 29 |
+
S 40.5961 53.5830 93.6194
|
| 30 |
+
S 40.4613 53.5056 93.7517
|
| 31 |
+
S 40.3578 53.4865 93.9213
|
1efc_ligand_native_689/MCpath9.xyz
ADDED
|
@@ -0,0 +1,113 @@
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|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
+
S 40.5364 53.2448 91.2515
|
| 4 |
+
S 40.5102 53.3718 91.3119
|
| 5 |
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S 40.6027 53.5006 91.3835
|
| 6 |
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S 40.7239 53.5270 91.5090
|
| 7 |
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S 40.9361 53.5460 91.4694
|
| 8 |
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S 40.9323 53.4860 91.4168
|
| 9 |
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S 40.7920 53.3810 91.4680
|
| 10 |
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S 40.6803 53.2515 91.5260
|
| 11 |
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S 40.7880 53.2110 91.5608
|
| 12 |
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S 40.8189 53.3471 91.6167
|
| 13 |
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S 40.7402 53.3441 91.6809
|
| 14 |
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S 40.6781 53.3974 91.8411
|
| 15 |
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S 40.6180 53.5311 92.0147
|
| 16 |
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S 40.6706 53.5342 92.2120
|
| 17 |
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S 40.6300 53.5093 92.4219
|
| 18 |
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S 40.5683 53.5821 92.5992
|
| 19 |
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S 40.6169 53.6003 92.7557
|
| 20 |
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S 40.6836 53.5336 92.8119
|
| 21 |
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S 40.6000 53.4728 92.8091
|
| 22 |
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S 40.5472 53.4066 92.7479
|
| 23 |
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S 40.4609 53.3419 92.7006
|
| 24 |
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S 40.3846 53.2246 92.7104
|
| 25 |
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S 40.3725 53.1329 92.7791
|
| 26 |
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S 40.3480 53.0852 92.9244
|
| 27 |
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S 40.4114 53.1593 92.9281
|
| 28 |
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S 40.5178 53.1440 92.8051
|
| 29 |
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S 40.6391 53.2269 92.7328
|
| 30 |
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S 40.6749 53.3272 92.7221
|
| 31 |
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S 40.6330 53.4979 92.7803
|
| 32 |
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S 40.5098 53.6701 92.8367
|
| 33 |
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S 40.5083 53.7212 93.0412
|
| 34 |
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S 40.4343 53.7412 93.2709
|
| 35 |
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S 40.3339 53.7848 93.5390
|
| 36 |
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S 40.3426 53.8100 93.8293
|
| 37 |
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S 40.3484 53.7265 93.9554
|
| 38 |
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S 40.3585 53.7424 94.0549
|
| 39 |
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S 40.3378 53.8896 94.0908
|
| 40 |
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S 40.4212 54.1321 94.0973
|
| 41 |
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S 40.4578 54.3427 93.9758
|
| 42 |
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S 40.5930 54.4805 93.8475
|
| 43 |
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S 40.6206 54.3712 93.7937
|
| 44 |
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S 40.6538 54.3339 93.7362
|
| 45 |
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S 40.6026 54.3415 93.7490
|
| 46 |
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S 40.5849 54.3264 93.7889
|
| 47 |
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S 40.4727 54.2672 93.8760
|
| 48 |
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S 40.4186 54.1707 94.0606
|
| 49 |
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S 40.4429 54.1254 94.1982
|
| 50 |
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S 40.3642 54.1389 94.2531
|
| 51 |
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S 40.3795 54.2652 94.2959
|
| 52 |
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S 40.3399 54.3451 94.3176
|
| 53 |
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S 40.3391 54.4400 94.4111
|
| 54 |
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S 40.3595 54.3939 94.5383
|
| 55 |
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S 40.4055 54.3526 94.6465
|
| 56 |
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S 40.3948 54.4210 94.7958
|
| 57 |
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S 40.3538 54.4626 94.9235
|
| 58 |
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S 40.3522 54.4237 95.1497
|
| 59 |
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S 40.3579 54.4416 95.4202
|
| 60 |
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S 40.3132 54.4247 95.6313
|
| 61 |
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S 40.2035 54.4093 95.8250
|
| 62 |
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S 40.1809 54.3857 95.8871
|
| 63 |
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S 40.1884 54.4036 95.9691
|
| 64 |
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S 40.3782 54.3870 96.0220
|
| 65 |
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S 40.4439 54.2563 96.0164
|
| 66 |
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S 40.4009 54.2219 95.9872
|
| 67 |
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S 40.4161 54.2325 96.0800
|
| 68 |
+
S 40.4255 54.1791 96.2146
|
| 69 |
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S 40.5082 54.1325 96.3097
|
| 70 |
+
S 40.5952 54.1066 96.5414
|
| 71 |
+
S 40.7707 54.1214 96.8124
|
| 72 |
+
S 40.9872 54.1722 97.0111
|
| 73 |
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S 41.1636 54.2384 97.2281
|
| 74 |
+
S 41.3643 54.2379 97.3696
|
| 75 |
+
S 41.5459 54.2016 97.4556
|
| 76 |
+
S 41.8011 54.1707 97.5637
|
| 77 |
+
S 41.9768 54.1272 97.6335
|
| 78 |
+
S 42.1087 54.1095 97.6981
|
| 79 |
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S 42.2710 54.1851 97.7248
|
| 80 |
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S 42.4116 54.2425 97.6904
|
| 81 |
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S 42.4826 54.2676 97.6608
|
| 82 |
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S 42.5727 54.2563 97.6420
|
| 83 |
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S 42.7217 54.3204 97.6886
|
| 84 |
+
S 42.6824 54.3201 97.7452
|
| 85 |
+
S 42.5091 54.3504 97.7554
|
| 86 |
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S 42.4062 54.5054 97.7483
|
| 87 |
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S 42.2631 54.5816 97.7013
|
| 88 |
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S 42.1090 54.6371 97.7233
|
| 89 |
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S 41.9170 54.7635 97.7584
|
| 90 |
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S 41.7041 54.7697 97.7819
|
| 91 |
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S 41.4853 54.7315 97.9048
|
| 92 |
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S 41.3038 54.8476 98.0382
|
| 93 |
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S 41.2366 54.9905 98.1954
|
| 94 |
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S 41.1431 55.2359 98.3726
|
| 95 |
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S 41.0393 55.3657 98.4848
|
| 96 |
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S 41.0372 55.5307 98.5064
|
| 97 |
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S 41.1442 55.6776 98.6019
|
| 98 |
+
S 41.1678 55.8020 98.7812
|
| 99 |
+
S 41.1999 55.8073 98.9401
|
| 100 |
+
S 41.3533 55.8396 99.0500
|
| 101 |
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S 41.5389 55.7690 99.0214
|
| 102 |
+
S 41.6071 55.6670 98.9789
|
| 103 |
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S 41.6617 55.6819 99.0181
|
| 104 |
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S 41.7204 55.6649 99.0399
|
| 105 |
+
S 41.6982 55.5746 99.2148
|
| 106 |
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S 41.6217 55.5220 99.4005
|
| 107 |
+
S 41.5473 55.5362 99.5299
|
| 108 |
+
S 41.5525 55.4703 99.6439
|
| 109 |
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S 41.5382 55.3445 99.6967
|
| 110 |
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S 41.4732 55.1991 99.6412
|
| 111 |
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S 41.4440 55.0173 99.7092
|
| 112 |
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S 41.4155 54.9500 99.8140
|
| 113 |
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S 41.4767 54.8679 99.9213
|
1efc_ligand_native_689/Pro_lig1.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:21a58f101adb3ac78b0d2f854360102fcac016cc9b77e65dd896b3aeb8c57097
|
| 3 |
+
size 1615848
|
1efc_ligand_native_689/Pro_lig10.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b734b37da9778ad580e56e95ac95ce7358560376bc3292ea5709eaf1c2cb54ae
|
| 3 |
+
size 6761240
|
1efc_ligand_native_689/Pro_lig14.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:6846428566909d367b4f9cf860327800bc2199f0fd44e2502dc91faa13aee234
|
| 3 |
+
size 7348568
|
1efc_ligand_native_689/Pro_lig15.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:cc743df0c1d90e3ee01206e21bbb59102196f0129b227502d198a303c9a30eea
|
| 3 |
+
size 9554184
|
1efc_ligand_native_689/Pro_lig16.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:0b466e800455ebee33856d352f1b56fc7a43a87f10841e45b91017214a92d0f5
|
| 3 |
+
size 7054904
|
1efc_ligand_native_689/Pro_lig17.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:35aa880c8c881b22dd6fd9ee935ad2a267aaef663e95fbc9c6957f88e970d862
|
| 3 |
+
size 8009312
|
1efc_ligand_native_689/Pro_lig18.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:a08ceb034b8567c9dd75ba9693fa5e8c4fafaeeea5851a9dc60644054be2afda
|
| 3 |
+
size 955104
|
1efc_ligand_native_689/Pro_lig19.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:50e7e4f99341ea72fe6bc5a04ed5c2f49312594754ae86e1ba06702602267099
|
| 3 |
+
size 7568816
|
1efc_ligand_native_689/Pro_lig2.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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oid sha256:80bf8b68189183627674e66cd35eddc10b113ff6deb5bfd05087b92ad7c248f6
|
| 3 |
+
size 2056344
|
1efc_ligand_native_689/Pro_lig20.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:46cfccbf291d56b73b02b614eebf735456bad2c2d7a17c1dee19178745f65c84
|
| 3 |
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size 5660000
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