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- .gitattributes +50 -0
- 5j27_ligand_native_511/MCpath1.xyz +143 -0
- 5j27_ligand_native_511/MCpath10.xyz +331 -0
- 5j27_ligand_native_511/MCpath11.xyz +88 -0
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- 5j27_ligand_native_511/MCpath36.xyz +262 -0
- 5j27_ligand_native_511/MCpath37.xyz +257 -0
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- 5j27_ligand_native_511/MCpath41.xyz +157 -0
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- 5j27_ligand_native_511/MCpath43.xyz +226 -0
- 5j27_ligand_native_511/MCpath44.xyz +196 -0
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- 5j27_ligand_native_511/MCpath47.xyz +168 -0
- 5j27_ligand_native_511/MCpath48.xyz +308 -0
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- 5j27_ligand_native_511/MCpath6.xyz +82 -0
- 5j27_ligand_native_511/MCpath7.xyz +106 -0
- 5j27_ligand_native_511/MCpath8.xyz +84 -0
.gitattributes
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5iu7_ligand_native_242/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5j27_ligand_native_511/MCpath1.xyz
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5j27_ligand_native_511/MCpath10.xyz
ADDED
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@@ -0,0 +1,331 @@
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| 331 |
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5j27_ligand_native_511/MCpath11.xyz
ADDED
|
@@ -0,0 +1,88 @@
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| 1 |
+
86
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86
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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S 43.4302 53.9583 41.8566
|
| 69 |
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|
| 70 |
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S 43.4635 53.7640 41.7843
|
| 71 |
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S 43.6403 53.7794 41.7892
|
| 72 |
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S 43.7876 53.8771 41.7164
|
| 73 |
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S 43.8476 54.0161 41.7198
|
| 74 |
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S 43.7713 54.1591 41.6815
|
| 75 |
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S 43.6655 54.2168 41.5870
|
| 76 |
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S 43.5639 54.2835 41.5109
|
| 77 |
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S 43.5164 54.2837 41.5317
|
| 78 |
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S 43.4076 54.2759 41.5610
|
| 79 |
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|
| 80 |
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|
| 81 |
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S 43.5014 54.4825 41.5194
|
| 82 |
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S 43.6279 54.4869 41.4421
|
| 83 |
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|
| 84 |
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|
| 85 |
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S 43.4366 54.6408 41.3887
|
| 86 |
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|
| 87 |
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S 43.7533 54.6746 41.4754
|
| 88 |
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|
5j27_ligand_native_511/MCpath12.xyz
ADDED
|
@@ -0,0 +1,378 @@
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| 1 |
+
376
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| 2 |
+
376
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| 3 |
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S 42.7152 51.3679 42.0614
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| 4 |
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S 42.5766 51.5439 42.1382
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S 42.5854 51.4818 42.2604
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S 42.6319 51.3579 42.3048
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S 42.5600 51.3027 42.3020
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S 42.5393 51.3442 42.2560
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| 13 |
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S 42.5712 51.3824 42.1789
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| 14 |
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S 42.5769 51.4132 42.1911
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| 19 |
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| 23 |
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S 42.3614 51.3829 42.4600
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 33 |
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S 42.3776 51.6430 42.6015
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S 42.6323 51.4463 42.5550
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S 42.8805 51.3038 42.5757
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S 42.9017 51.3615 42.5951
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S 42.8327 51.3611 42.6844
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S 42.7361 51.3574 42.6846
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S 42.6438 51.4255 42.5141
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S 42.5385 51.7181 42.2762
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S 42.7057 51.7235 42.2735
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S 42.7076 51.6129 42.2837
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S 42.6751 51.5427 42.3715
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S 42.6008 51.5169 42.5690
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S 42.5105 51.5107 42.6799
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S 42.3784 51.4877 42.7032
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S 42.2674 51.4161 42.6526
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| 90 |
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S 42.2563 51.3702 42.5717
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S 42.3012 51.3730 42.5455
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S 42.3786 51.4126 42.5481
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| 93 |
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S 42.4266 51.5704 42.5638
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S 42.5041 51.6971 42.5770
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| 95 |
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S 42.4911 51.6540 42.5642
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| 96 |
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S 42.4577 51.6628 42.5188
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| 97 |
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S 42.3537 51.5984 42.5437
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S 42.3558 51.5649 42.5531
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| 99 |
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S 42.4078 51.7123 42.6140
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| 100 |
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S 42.4586 51.7722 42.5818
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| 101 |
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S 42.4462 51.7700 42.6208
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S 42.3978 51.7740 42.5386
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S 42.3263 51.6976 42.5236
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S 42.3246 51.5795 42.5544
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S 42.3349 51.4117 42.6000
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S 42.3492 51.3827 42.6056
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S 42.3306 51.3785 42.6062
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S 42.3191 51.4120 42.6532
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S 42.3884 51.4972 42.6382
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| 110 |
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S 42.4507 51.6591 42.6031
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S 42.5099 51.7166 42.6187
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S 42.5981 51.6749 42.5936
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S 42.5265 51.5658 42.5644
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S 42.4361 51.4820 42.5122
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S 42.3685 51.4069 42.5546
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S 42.4071 51.3434 42.6054
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S 42.4819 51.3824 42.7392
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5j27_ligand_native_511/MCpath13.xyz
ADDED
|
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| 1 |
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172
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| 2 |
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172
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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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 80 |
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S 42.8037 54.1489 42.0715
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| 81 |
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S 42.6526 54.0836 41.9153
|
| 82 |
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S 42.6046 53.9422 41.6229
|
| 83 |
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S 42.6446 53.8570 41.3091
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| 84 |
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S 42.8030 53.7978 40.9955
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| 85 |
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S 42.9179 53.6874 40.7838
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| 86 |
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S 42.9315 53.5617 40.5563
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| 87 |
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S 42.9796 53.4402 40.4178
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| 88 |
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S 42.9995 53.3374 40.2927
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| 89 |
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S 42.9988 53.2618 40.1775
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| 90 |
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S 43.0522 53.2489 40.0644
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| 91 |
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S 43.1611 53.2149 40.0575
|
| 92 |
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S 43.2561 53.1410 40.0266
|
| 93 |
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S 43.2631 53.1066 40.0363
|
| 94 |
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S 43.3235 53.1301 40.1298
|
| 95 |
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| 96 |
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S 43.5528 53.2411 40.3832
|
| 97 |
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S 43.6256 53.3441 40.4897
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| 98 |
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S 43.7055 53.3466 40.5250
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 135 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 144 |
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|
| 145 |
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S 43.3761 55.7184 39.9012
|
| 146 |
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S 43.4134 55.7460 39.8052
|
| 147 |
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S 43.3942 55.7888 39.6422
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| 148 |
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S 43.2970 55.6631 39.5735
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| 149 |
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S 43.3393 55.5687 39.5321
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| 150 |
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| 151 |
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|
| 152 |
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|
| 153 |
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S 43.3561 55.4942 39.5397
|
| 154 |
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S 43.3426 55.4909 39.5173
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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|
| 166 |
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| 167 |
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|
| 168 |
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|
| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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|
| 174 |
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|
5j27_ligand_native_511/MCpath14.xyz
ADDED
|
@@ -0,0 +1,83 @@
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|
| 1 |
+
81
|
| 2 |
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81
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 42.4291 51.3215 41.8209
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| 28 |
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S 42.2757 51.4100 41.7728
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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S 42.5642 51.7160 41.8358
|
| 34 |
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|
| 35 |
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| 36 |
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S 42.4799 51.7726 41.6912
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| 37 |
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S 42.4026 51.8083 41.6476
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| 38 |
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S 42.4040 51.7755 41.5578
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| 39 |
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S 42.3065 51.8213 41.5940
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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S 42.8158 52.8782 40.9874
|
| 48 |
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S 42.8826 52.7550 40.9193
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| 49 |
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S 42.8359 52.6959 40.7429
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| 50 |
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S 42.7678 52.6064 40.4604
|
| 51 |
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S 42.7230 52.5324 40.2350
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| 52 |
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S 42.8309 52.5918 40.1389
|
| 53 |
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S 42.9666 52.6450 40.0723
|
| 54 |
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S 42.9096 52.6190 40.0354
|
| 55 |
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S 42.8086 52.6403 40.1357
|
| 56 |
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S 42.6940 52.6845 40.3020
|
| 57 |
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S 42.7780 52.7202 40.3899
|
| 58 |
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S 42.8449 52.7881 40.4102
|
| 59 |
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| 60 |
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| 61 |
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S 43.0820 52.8270 40.1084
|
| 62 |
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S 43.2042 52.8465 40.2842
|
| 63 |
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S 43.4600 52.8603 40.5154
|
| 64 |
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S 43.6567 52.9126 40.8046
|
| 65 |
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S 43.7933 52.9462 41.0324
|
| 66 |
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S 43.7939 52.9908 41.2551
|
| 67 |
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S 43.8219 53.0201 41.5380
|
| 68 |
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S 43.8740 53.0740 41.7787
|
| 69 |
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S 43.9090 53.1714 41.9110
|
| 70 |
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S 43.9519 53.2544 42.0754
|
| 71 |
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S 44.0600 53.2327 42.1869
|
| 72 |
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S 44.0045 53.1665 42.1555
|
| 73 |
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S 43.8365 53.1210 42.1414
|
| 74 |
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S 43.7680 53.1305 42.1394
|
| 75 |
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S 43.6932 53.0101 42.1915
|
| 76 |
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S 43.6064 52.8693 42.2792
|
| 77 |
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S 43.5330 52.9460 42.3611
|
| 78 |
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S 43.4432 53.1685 42.3638
|
| 79 |
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S 43.4333 53.3292 42.3540
|
| 80 |
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S 43.5146 53.4151 42.5085
|
| 81 |
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S 43.5588 53.4929 42.6410
|
| 82 |
+
S 43.5762 53.6023 42.7282
|
| 83 |
+
S 43.6119 53.7961 42.7999
|
5j27_ligand_native_511/MCpath15.xyz
ADDED
|
@@ -0,0 +1,282 @@
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| 1 |
+
280
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| 2 |
+
280
|
| 3 |
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| 4 |
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S 42.7308 51.4350 41.9908
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|
| 8 |
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S 42.5384 51.5750 42.0336
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| 9 |
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S 42.5537 51.6171 42.1095
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5j27_ligand_native_511/MCpath16.xyz
ADDED
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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 |
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136
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| 2 |
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136
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| 3 |
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| 4 |
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| 5 |
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| 27 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 40 |
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| 42 |
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| 48 |
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| 62 |
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| 64 |
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| 65 |
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| 76 |
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| 90 |
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| 91 |
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5j27_ligand_native_511/MCpath17.xyz
ADDED
|
@@ -0,0 +1,186 @@
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|
| 1 |
+
184
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| 2 |
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184
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| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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| 33 |
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| 37 |
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| 48 |
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| 50 |
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| 63 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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5j27_ligand_native_511/MCpath19.xyz
ADDED
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| 1 |
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168
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168
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ADDED
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5j27_ligand_native_511/MCpath20.xyz
ADDED
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|
5j27_ligand_native_511/MCpath21.xyz
ADDED
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| 1 |
+
411
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| 2 |
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411
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5j27_ligand_native_511/MCpath22.xyz
ADDED
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| 1 |
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208
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| 210 |
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5j27_ligand_native_511/MCpath23.xyz
ADDED
|
@@ -0,0 +1,145 @@
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| 1 |
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143
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143
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| 137 |
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| 139 |
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| 143 |
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|
| 145 |
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|
5j27_ligand_native_511/MCpath24.xyz
ADDED
|
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|
| 1 |
+
156
|
| 2 |
+
156
|
| 3 |
+
S 42.4639 51.3547 41.8721
|
| 4 |
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S 42.4745 51.4325 41.9113
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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S 42.5845 51.4504 41.4457
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| 23 |
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S 42.5658 51.4428 41.4777
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| 24 |
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S 42.5945 51.4457 41.5207
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| 25 |
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S 42.6237 51.4810 41.5629
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| 26 |
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S 42.7250 51.5569 41.5476
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| 27 |
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S 42.7192 51.5719 41.3987
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| 28 |
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S 42.5916 51.6138 41.3351
|
| 29 |
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S 42.5787 51.7719 41.3519
|
| 30 |
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S 42.5920 52.0012 41.3616
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| 31 |
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S 42.6631 52.2084 41.2896
|
| 32 |
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S 42.7733 52.3696 41.1899
|
| 33 |
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S 42.7670 52.4730 41.0954
|
| 34 |
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S 42.7406 52.5499 40.9827
|
| 35 |
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S 42.7514 52.5879 40.8154
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| 36 |
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S 42.8620 52.6295 40.7685
|
| 37 |
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|
| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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S 42.8630 52.5242 40.6835
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| 43 |
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S 42.7458 52.5239 40.6234
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| 44 |
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S 42.6557 52.5438 40.6329
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| 45 |
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S 42.6776 52.5976 40.7530
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| 46 |
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S 42.7446 52.6711 40.8806
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| 47 |
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S 42.7363 52.5448 40.8543
|
| 48 |
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S 42.6961 52.3718 40.7469
|
| 49 |
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S 42.7166 52.2156 40.7057
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| 50 |
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S 42.8052 52.2569 40.5479
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| 51 |
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S 42.8552 52.3223 40.4637
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| 52 |
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S 42.8533 52.2691 40.4738
|
| 53 |
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S 42.8305 52.2219 40.4974
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| 54 |
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S 42.8637 52.2751 40.4887
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| 55 |
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S 42.8147 52.3726 40.4641
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| 56 |
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S 42.7018 52.4733 40.3954
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| 57 |
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S 42.6684 52.6085 40.3991
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| 58 |
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S 42.7036 52.7833 40.4156
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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S 42.4721 52.6655 40.2501
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| 63 |
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S 42.3360 52.7247 40.2444
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| 64 |
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S 42.3073 52.7154 40.2990
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| 65 |
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S 42.3912 52.6139 40.3748
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| 66 |
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S 42.4476 52.5546 40.4404
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| 67 |
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S 42.4246 52.4718 40.5193
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| 68 |
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S 42.3818 52.4139 40.5706
|
| 69 |
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S 42.4143 52.4037 40.5690
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| 70 |
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S 42.5416 52.2993 40.5837
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| 71 |
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S 42.5837 52.2961 40.6235
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| 72 |
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S 42.4751 52.3629 40.6879
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| 73 |
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S 42.3993 52.4598 40.6933
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| 74 |
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S 42.4671 52.5444 40.7230
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| 75 |
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S 42.5225 52.6219 40.7217
|
| 76 |
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S 42.4675 52.6586 40.7277
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| 77 |
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S 42.5330 52.6818 40.6579
|
| 78 |
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S 42.5851 52.7347 40.5942
|
| 79 |
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S 42.5829 52.7592 40.5228
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| 80 |
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S 42.6320 52.7081 40.4599
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| 81 |
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S 42.5832 52.6915 40.4295
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| 82 |
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S 42.4720 52.6565 40.3197
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| 83 |
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S 42.3934 52.7356 40.3171
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| 84 |
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S 42.1973 52.8009 40.3631
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| 85 |
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S 42.2029 52.7082 40.4278
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| 86 |
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S 42.2508 52.5992 40.4585
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| 87 |
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S 42.3517 52.6025 40.4868
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| 88 |
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S 42.3371 52.5886 40.4924
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| 89 |
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S 42.4091 52.6053 40.5551
|
| 90 |
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S 42.5381 52.5934 40.6705
|
| 91 |
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S 42.5299 52.5030 40.7821
|
| 92 |
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S 42.5174 52.4440 40.7433
|
| 93 |
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S 42.5802 52.3883 40.7217
|
| 94 |
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S 42.7222 52.3244 40.6905
|
| 95 |
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S 42.7589 52.3279 40.6724
|
| 96 |
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S 42.7244 52.4970 40.6271
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| 97 |
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S 42.7159 52.6419 40.5722
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| 98 |
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S 42.6982 52.7236 40.4450
|
| 99 |
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S 42.6882 52.8335 40.3494
|
| 100 |
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S 42.6846 53.2926 40.3259
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| 101 |
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S 42.6665 53.9111 40.2873
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| 102 |
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S 42.6543 54.3595 40.2665
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| 103 |
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S 42.7207 54.5566 40.3219
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| 104 |
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S 42.8343 54.6957 40.3527
|
| 105 |
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S 42.9268 54.8158 40.4010
|
| 106 |
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S 42.9659 54.7345 40.5070
|
| 107 |
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S 42.9697 54.6995 40.6196
|
| 108 |
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S 43.1051 54.6625 40.7281
|
| 109 |
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S 43.3483 54.4906 40.8283
|
| 110 |
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S 43.5784 54.4907 40.8631
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| 111 |
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S 43.7919 54.4985 40.8385
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| 112 |
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S 44.0633 54.5506 40.8784
|
| 113 |
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S 44.2440 54.6532 40.8728
|
| 114 |
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S 44.3257 54.6572 40.8150
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| 115 |
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S 44.4261 54.6327 40.7978
|
| 116 |
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S 44.4406 54.6524 40.7806
|
| 117 |
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S 44.5716 54.7264 40.7299
|
| 118 |
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S 44.6933 54.7496 40.7449
|
| 119 |
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S 44.7029 54.7029 40.7875
|
| 120 |
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S 44.7017 54.5357 40.6495
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| 121 |
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S 44.6190 54.4248 40.5105
|
| 122 |
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S 44.5653 54.4205 40.4113
|
| 123 |
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S 44.5780 54.3741 40.3955
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| 124 |
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S 44.6091 54.3433 40.4430
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| 125 |
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S 44.5884 54.3424 40.4679
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| 126 |
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S 44.5662 54.3652 40.5956
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| 127 |
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S 44.5944 54.2489 40.6659
|
| 128 |
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S 44.5830 54.0378 40.6776
|
| 129 |
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S 44.5532 53.8044 40.6403
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| 130 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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S 44.8500 53.4534 40.8176
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| 136 |
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S 44.9198 53.4904 40.7774
|
| 137 |
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S 44.9850 53.4973 40.7816
|
| 138 |
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S 45.0066 53.4258 40.7070
|
| 139 |
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S 45.0247 53.3816 40.5828
|
| 140 |
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S 45.0526 53.4624 40.4517
|
| 141 |
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S 45.1020 53.5555 40.5128
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| 142 |
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S 45.1005 53.6539 40.5593
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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S 44.4223 54.0876 40.6629
|
| 148 |
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| 149 |
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|
| 150 |
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S 44.6365 54.6394 40.6091
|
| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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|
| 158 |
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|
5j27_ligand_native_511/MCpath25.xyz
ADDED
|
@@ -0,0 +1,140 @@
|
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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 |
+
138
|
| 2 |
+
138
|
| 3 |
+
S 42.6857 51.5378 42.0993
|
| 4 |
+
S 42.7208 51.5922 42.0368
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 42.8320 51.4311 42.4037
|
| 33 |
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S 42.8953 51.4692 42.3628
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 42.5650 51.4507 42.4431
|
| 39 |
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S 42.5845 51.3316 42.4062
|
| 40 |
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S 42.5499 51.3251 42.3410
|
| 41 |
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S 42.4481 51.4151 42.4108
|
| 42 |
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|
| 43 |
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S 42.2565 51.3663 42.5330
|
| 44 |
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S 42.2313 51.3787 42.6251
|
| 45 |
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S 42.2504 51.4507 42.6884
|
| 46 |
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|
| 47 |
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S 42.2868 51.5636 42.5397
|
| 48 |
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|
| 49 |
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|
| 50 |
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S 42.3729 51.5517 42.5228
|
| 51 |
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S 42.3462 51.5128 42.5863
|
| 52 |
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S 42.3470 51.5268 42.6371
|
| 53 |
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S 42.3270 51.5179 42.7626
|
| 54 |
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S 42.3058 51.5085 42.7903
|
| 55 |
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|
| 56 |
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|
| 57 |
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S 42.4418 51.2465 42.7935
|
| 58 |
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|
| 59 |
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S 42.2750 51.3158 42.5722
|
| 60 |
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|
| 61 |
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S 42.2617 51.5113 42.2564
|
| 62 |
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S 42.3176 51.5824 42.1506
|
| 63 |
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S 42.4592 51.5702 42.1742
|
| 64 |
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S 42.6250 51.5867 42.2686
|
| 65 |
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S 42.7484 51.6878 42.3118
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| 66 |
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S 42.7879 51.8170 42.3323
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| 67 |
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S 42.7655 52.0068 42.3688
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| 68 |
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| 69 |
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S 42.7764 52.5413 42.0845
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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S 43.4502 52.3871 40.3937
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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S 43.7871 52.5552 40.1142
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| 94 |
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| 95 |
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| 101 |
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|
| 102 |
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S 43.4151 53.1811 40.5050
|
| 103 |
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|
| 104 |
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S 43.2162 53.4000 40.6224
|
| 105 |
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S 43.1693 53.5156 40.6004
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| 106 |
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S 43.1250 53.5051 40.6050
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| 107 |
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S 43.0797 53.4824 40.5907
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| 108 |
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S 43.0651 53.4590 40.6025
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| 109 |
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S 43.0844 53.3949 40.6154
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| 110 |
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S 43.1236 53.4229 40.6127
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| 111 |
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S 43.2059 53.4454 40.5913
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| 112 |
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S 43.2690 53.4963 40.5808
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| 113 |
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S 43.2848 53.6023 40.6735
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| 114 |
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S 43.3268 53.7394 40.7029
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| 115 |
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S 43.3073 53.8302 40.5345
|
| 116 |
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S 43.2774 53.9307 40.4988
|
| 117 |
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S 43.2966 54.0674 40.5725
|
| 118 |
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S 43.2902 54.1294 40.6973
|
| 119 |
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S 43.3630 54.1872 40.9061
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| 120 |
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S 43.5094 54.2220 41.0373
|
| 121 |
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S 43.5403 54.2442 41.1910
|
| 122 |
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|
| 123 |
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S 43.7039 54.1373 41.4976
|
| 124 |
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|
| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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|
| 131 |
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|
| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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|
| 137 |
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| 138 |
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|
| 139 |
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|
| 140 |
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|
5j27_ligand_native_511/MCpath26.xyz
ADDED
|
@@ -0,0 +1,91 @@
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|
| 1 |
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89
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| 2 |
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89
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| 3 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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S 43.4350 53.4203 41.7931
|
| 71 |
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|
| 72 |
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S 43.4281 53.4363 41.7502
|
| 73 |
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S 43.5038 53.4988 41.6774
|
| 74 |
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S 43.5486 53.5678 41.6960
|
| 75 |
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S 43.6491 53.6932 41.6956
|
| 76 |
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S 43.7974 53.7684 41.7664
|
| 77 |
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S 43.8867 53.8297 41.8030
|
| 78 |
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S 43.9014 53.9121 41.7719
|
| 79 |
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S 43.8151 53.9648 41.6859
|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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S 43.4860 54.0592 41.3415
|
| 88 |
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S 43.6344 54.1441 41.3230
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| 89 |
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|
| 90 |
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S 43.7943 54.6967 41.5430
|
| 91 |
+
S 43.7516 54.9736 41.5990
|
5j27_ligand_native_511/MCpath27.xyz
ADDED
|
@@ -0,0 +1,600 @@
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| 1 |
+
598
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| 2 |
+
598
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| 3 |
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| 4 |
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| 28 |
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| 48 |
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S 44.2654 52.1586 41.3201
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S 43.9239 52.7095 43.8178
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S 43.8743 52.7592 43.9491
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S 43.7538 52.8094 44.0158
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S 43.6111 52.9369 43.9059
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S 43.2881 53.3134 43.5009
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S 43.1354 53.6171 43.3267
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S 43.3832 53.2450 43.3658
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S 43.3322 53.2600 43.5031
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S 43.3145 53.2998 43.5636
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| 214 |
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S 43.3051 53.3879 43.5653
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| 215 |
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S 43.3139 53.4405 43.6367
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| 216 |
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| 220 |
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S 43.6607 53.7575 43.2410
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| 221 |
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S 43.6653 53.6917 43.2491
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|
| 579 |
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|
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|
| 581 |
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|
| 582 |
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S 47.2541 60.3199 39.7096
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| 583 |
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S 47.3222 60.3726 39.5640
|
| 584 |
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| 585 |
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S 47.4238 60.4740 39.3241
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| 586 |
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| 587 |
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| 588 |
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S 47.7975 60.5886 39.4643
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| 589 |
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| 590 |
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| 592 |
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| 593 |
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| 600 |
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|
5j27_ligand_native_511/MCpath28.xyz
ADDED
|
@@ -0,0 +1,66 @@
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| 1 |
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64
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64
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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S 42.4985 51.3709 42.4369
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| 33 |
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S 42.4770 51.4770 42.3502
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 65 |
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| 66 |
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|
5j27_ligand_native_511/MCpath29.xyz
ADDED
|
@@ -0,0 +1,170 @@
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| 1 |
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168
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168
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| 27 |
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| 28 |
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| 31 |
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 56 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
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| 99 |
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|
| 100 |
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S 44.9094 52.6709 40.4761
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| 101 |
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5j27_ligand_native_511/MCpath3.xyz
ADDED
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ADDED
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+
S 43.6312 56.5401 40.2011
|
| 213 |
+
S 43.6524 56.7276 40.1588
|
5j27_ligand_native_511/MCpath31.xyz
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
+
135
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| 2 |
+
135
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| 3 |
+
S 42.8985 51.5657 42.1472
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| 4 |
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S 42.9161 51.6069 42.1355
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| 5 |
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| 6 |
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| 7 |
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S 42.7428 51.6679 42.1217
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| 8 |
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S 42.7079 51.6209 42.2135
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| 9 |
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S 42.7367 51.5787 42.3174
|
| 10 |
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| 11 |
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| 12 |
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S 43.0558 51.4166 42.3813
|
| 13 |
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S 43.1199 51.3848 42.4146
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| 14 |
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S 43.2212 51.4736 42.3998
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| 15 |
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S 43.2756 51.5802 42.5151
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| 16 |
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| 17 |
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| 18 |
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S 43.5322 51.5905 42.5080
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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S 43.5844 51.5569 42.5221
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| 24 |
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S 43.5689 51.6201 42.6275
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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S 43.5050 51.5956 42.5089
|
| 30 |
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|
| 31 |
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S 43.4763 51.6154 42.5548
|
| 32 |
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S 43.4650 51.5612 42.5671
|
| 33 |
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S 43.2989 51.5406 42.6225
|
| 34 |
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S 43.2720 51.6356 42.6518
|
| 35 |
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S 43.4074 51.6541 42.7193
|
| 36 |
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S 43.5544 51.5899 42.7768
|
| 37 |
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S 43.6647 51.4881 42.7333
|
| 38 |
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S 43.6882 51.4414 42.6556
|
| 39 |
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S 43.5687 51.4529 42.5951
|
| 40 |
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S 43.6404 51.4700 42.4873
|
| 41 |
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S 43.6391 51.4036 42.3935
|
| 42 |
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S 43.6276 51.3794 42.3488
|
| 43 |
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S 43.6455 51.3276 42.3745
|
| 44 |
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S 43.6719 51.3090 42.4790
|
| 45 |
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S 43.6482 51.3346 42.5436
|
| 46 |
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S 43.5768 51.3895 42.5571
|
| 47 |
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S 43.5029 51.3982 42.5661
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| 48 |
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S 43.4328 51.4355 42.5917
|
| 49 |
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S 43.4289 51.4574 42.6001
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| 50 |
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S 43.4457 51.4378 42.5013
|
| 51 |
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S 43.3879 51.4009 42.4520
|
| 52 |
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S 43.2821 51.4425 42.4263
|
| 53 |
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S 43.2685 51.4176 42.4421
|
| 54 |
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S 43.2992 51.4223 42.4577
|
| 55 |
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S 43.3745 51.3917 42.4478
|
| 56 |
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S 43.4989 51.4440 42.4694
|
| 57 |
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S 43.5232 51.5214 42.4148
|
| 58 |
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S 43.4940 51.6769 42.2896
|
| 59 |
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S 43.4405 51.7721 42.3776
|
| 60 |
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S 43.4490 51.7261 42.3919
|
| 61 |
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S 43.4526 51.6502 42.3611
|
| 62 |
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S 43.4762 51.6322 42.3752
|
| 63 |
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S 43.4734 51.6669 42.4133
|
| 64 |
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S 43.3714 51.6832 42.5768
|
| 65 |
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S 43.2963 51.7406 42.6703
|
| 66 |
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S 43.2214 51.7626 42.7097
|
| 67 |
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S 43.1741 51.7165 42.7400
|
| 68 |
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S 43.1884 51.7296 42.7865
|
| 69 |
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S 43.2715 51.7521 42.8211
|
| 70 |
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S 43.4174 51.7728 42.8098
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| 71 |
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S 43.4997 51.6717 42.6783
|
| 72 |
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S 43.5737 51.5032 42.5931
|
| 73 |
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S 43.6446 51.3939 42.4579
|
| 74 |
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S 43.6576 51.3292 42.2853
|
| 75 |
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S 43.6185 51.4102 42.1714
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| 76 |
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S 43.4777 51.5217 42.0814
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| 77 |
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S 43.4034 51.6705 41.7519
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| 78 |
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S 43.3668 51.7850 41.1715
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| 79 |
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S 43.3990 51.9456 40.6233
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| 80 |
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S 43.3733 52.1818 40.2131
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| 81 |
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S 43.2691 52.3848 40.0224
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| 82 |
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S 43.1418 52.4414 40.0977
|
| 83 |
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S 43.0406 52.4989 40.2839
|
| 84 |
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S 42.9254 52.5143 40.3396
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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S 42.8508 52.5706 40.7214
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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S 42.6545 52.7268 40.6355
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| 100 |
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S 42.5162 52.7655 40.5846
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| 101 |
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| 102 |
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S 42.3545 52.8563 40.5417
|
| 103 |
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S 42.4641 52.8706 40.6767
|
| 104 |
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|
| 105 |
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S 42.9659 53.1020 41.0211
|
| 106 |
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S 43.1939 53.1690 41.0510
|
| 107 |
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|
| 108 |
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S 43.5850 53.4342 41.2085
|
| 109 |
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| 110 |
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| 111 |
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| 112 |
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|
| 113 |
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| 114 |
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|
| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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S 44.6787 54.5575 41.5797
|
| 137 |
+
S 44.8011 54.8147 41.6854
|
5j27_ligand_native_511/MCpath32.xyz
ADDED
|
@@ -0,0 +1,239 @@
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| 1 |
+
237
|
| 2 |
+
237
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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S 42.5131 51.4170 42.5480
|
| 27 |
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S 42.5675 51.3817 42.6380
|
| 28 |
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|
| 29 |
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S 42.6695 51.4828 42.7330
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 42.4781 51.4688 42.5995
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 42.3293 51.2899 42.0913
|
| 39 |
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S 42.4355 51.2948 42.0226
|
| 40 |
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S 42.4541 51.3190 41.7363
|
| 41 |
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S 42.4835 51.5526 41.4486
|
| 42 |
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|
| 43 |
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S 42.5461 51.9735 41.0201
|
| 44 |
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|
5j27_ligand_native_511/MCpath33.xyz
ADDED
|
@@ -0,0 +1,190 @@
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|
| 1 |
+
188
|
| 2 |
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188
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| 3 |
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| 4 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 48 |
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| 50 |
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| 52 |
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| 53 |
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5j27_ligand_native_511/MCpath34.xyz
ADDED
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S 43.9107 56.1720 40.7151
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| 131 |
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S 43.9144 56.2556 40.6723
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| 132 |
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| 133 |
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S 44.0897 56.2654 40.6344
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| 134 |
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| 135 |
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|
| 136 |
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|
5j27_ligand_native_511/MCpath35.xyz
ADDED
|
@@ -0,0 +1,120 @@
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| 1 |
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118
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| 2 |
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118
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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S 42.5314 51.7712 41.5880
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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S 42.8340 52.3106 41.5807
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| 28 |
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S 42.7534 52.3595 41.5386
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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S 42.7448 52.8177 41.1389
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| 38 |
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| 39 |
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S 42.7101 52.6749 41.2596
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| 40 |
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S 42.7045 52.6304 41.3781
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| 41 |
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S 42.5867 52.6657 41.5045
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| 42 |
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S 42.4014 52.6854 41.5704
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| 43 |
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S 42.4249 52.6715 41.6007
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| 44 |
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S 42.4321 52.7013 41.5946
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| 45 |
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S 42.4877 52.8020 41.6143
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| 46 |
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S 42.4358 52.9758 41.4755
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| 47 |
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S 42.5313 53.1979 41.4205
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| 48 |
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S 42.6831 53.3599 41.3824
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| 49 |
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S 42.8428 53.4010 41.3387
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| 50 |
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S 42.9191 53.4056 41.2792
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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S 42.8677 53.4676 41.7597
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| 59 |
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S 42.8480 53.5065 41.5807
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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S 42.4993 53.7234 41.5108
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| 64 |
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S 42.4754 53.7081 41.6403
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| 65 |
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S 42.5133 53.6542 41.6235
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| 66 |
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S 42.4389 53.6807 41.6171
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| 67 |
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S 42.5193 53.6516 41.5199
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| 68 |
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| 69 |
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| 70 |
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S 42.5563 53.6496 41.3881
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| 71 |
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S 42.5134 53.7795 41.3358
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| 72 |
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S 42.4878 53.8234 41.2381
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| 73 |
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| 74 |
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S 42.5186 53.9855 41.2283
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| 75 |
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| 76 |
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| 77 |
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S 42.6727 54.2170 41.5589
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| 78 |
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S 42.7345 54.2833 41.6082
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| 79 |
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| 80 |
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S 42.7820 54.5270 41.6356
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| 81 |
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S 42.7836 54.6589 41.5795
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| 83 |
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| 84 |
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S 42.8507 54.7853 41.2960
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| 85 |
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S 42.9565 54.8014 41.2984
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| 86 |
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S 42.9946 54.8083 41.3609
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| 87 |
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S 42.9373 54.7564 41.4544
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| 88 |
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S 42.8348 54.7308 41.5370
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| 89 |
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S 42.7497 54.6809 41.5595
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| 90 |
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S 42.7064 54.6233 41.4724
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| 91 |
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S 42.6798 54.5722 41.3816
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| 92 |
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S 42.6533 54.6783 41.3763
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| 93 |
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S 42.5759 54.8193 41.4254
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| 94 |
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S 42.6402 54.9686 41.4650
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| 95 |
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S 42.7759 55.0465 41.3982
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| 96 |
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S 42.8577 55.0549 41.3386
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| 97 |
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S 42.8147 55.1243 41.2810
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| 98 |
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S 42.8372 55.1851 41.2346
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| 99 |
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| 100 |
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S 42.8891 55.3433 41.0310
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| 101 |
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| 102 |
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| 103 |
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S 42.6549 55.1333 40.4169
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| 104 |
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S 42.6210 55.1587 40.2586
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| 105 |
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S 42.5353 55.2746 40.2547
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| 106 |
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S 42.6193 55.3500 40.1885
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| 107 |
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S 42.6527 55.5396 40.1366
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| 108 |
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S 42.6052 55.5965 40.1975
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| 109 |
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S 42.5274 55.6904 40.1718
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| 110 |
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S 42.4161 55.7779 40.1727
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| 111 |
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S 42.3916 55.9271 40.2837
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 119 |
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| 120 |
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5j27_ligand_native_511/MCpath36.xyz
ADDED
|
@@ -0,0 +1,262 @@
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| 1 |
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260
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| 2 |
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260
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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S 42.5347 51.5589 42.2580
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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5j27_ligand_native_511/MCpath37.xyz
ADDED
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| 1 |
+
255
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| 2 |
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255
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| 3 |
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| 4 |
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| 16 |
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| 17 |
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| 257 |
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|
5j27_ligand_native_511/MCpath38.xyz
ADDED
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| 1 |
+
173
|
| 2 |
+
173
|
| 3 |
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S 42.7338 51.3559 41.9772
|
| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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S 42.8347 51.2888 41.8876
|
| 13 |
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5j27_ligand_native_511/MCpath39.xyz
ADDED
|
@@ -0,0 +1,175 @@
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| 1 |
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173
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| 2 |
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173
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| 91 |
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S 43.3392 52.2969 40.5678
|
| 92 |
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S 43.3539 52.1968 40.5941
|
| 93 |
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S 43.2792 52.1797 40.5356
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| 94 |
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| 95 |
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| 98 |
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| 99 |
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S 43.3580 52.7566 40.0950
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 119 |
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| 137 |
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| 140 |
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S 43.2633 55.5875 40.2454
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| 141 |
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S 43.2613 55.4750 40.2464
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| 142 |
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|
| 143 |
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S 43.5150 55.2044 40.3415
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| 144 |
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S 43.5865 55.1976 40.4029
|
| 145 |
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S 43.6948 55.2085 40.4199
|
| 146 |
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S 43.6899 55.2702 40.4842
|
| 147 |
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S 43.6199 55.3428 40.5600
|
| 148 |
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S 43.6066 55.3954 40.7232
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| 149 |
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S 43.6371 55.5524 40.9067
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| 150 |
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S 43.6989 55.6635 40.9810
|
| 151 |
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S 43.7407 55.7371 41.0117
|
| 152 |
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S 43.8343 55.8352 40.9790
|
| 153 |
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S 43.9058 56.0211 40.9389
|
| 154 |
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S 44.0024 56.2681 40.8645
|
| 155 |
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S 44.2501 56.4665 40.8879
|
| 156 |
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S 44.6348 56.6199 40.8585
|
| 157 |
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|
| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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|
| 163 |
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| 165 |
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| 166 |
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| 167 |
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| 169 |
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| 170 |
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| 171 |
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| 173 |
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| 174 |
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|
| 175 |
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|
5j27_ligand_native_511/MCpath4.xyz
ADDED
|
@@ -0,0 +1,105 @@
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|
| 1 |
+
103
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103
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 50 |
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| 56 |
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| 69 |
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S 43.7338 53.2673 42.0736
|
| 70 |
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|
| 71 |
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S 43.5061 53.0609 41.7432
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| 72 |
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| 73 |
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| 74 |
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S 43.2728 53.4379 41.2992
|
| 75 |
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|
| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 84 |
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| 85 |
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|
| 86 |
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| 88 |
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| 89 |
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S 43.5745 53.2775 41.3807
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| 90 |
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S 43.6487 53.3789 41.3316
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| 91 |
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| 93 |
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| 105 |
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|
5j27_ligand_native_511/MCpath40.xyz
ADDED
|
@@ -0,0 +1,139 @@
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|
| 1 |
+
137
|
| 2 |
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137
|
| 3 |
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| 4 |
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| 5 |
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| 28 |
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| 33 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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5j27_ligand_native_511/MCpath41.xyz
ADDED
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@@ -0,0 +1,157 @@
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155
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5j27_ligand_native_511/MCpath42.xyz
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| 1 |
+
212
|
| 2 |
+
212
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| 3 |
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| 4 |
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| 5 |
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| 9 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 39 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 56 |
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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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 110 |
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| 111 |
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| 112 |
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| 140 |
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| 143 |
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| 148 |
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| 150 |
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| 194 |
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| 195 |
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| 196 |
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|
| 197 |
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| 198 |
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| 199 |
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| 201 |
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| 202 |
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|
| 203 |
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S 44.2163 55.3878 39.6433
|
| 204 |
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S 44.2486 55.5038 39.5607
|
| 205 |
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S 44.2478 55.5538 39.5931
|
| 206 |
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S 44.2838 55.5991 39.7394
|
| 207 |
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S 44.2872 55.6661 39.8008
|
| 208 |
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S 44.3449 55.7297 39.8174
|
| 209 |
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|
| 210 |
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|
| 211 |
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|
| 212 |
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|
| 213 |
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|
| 214 |
+
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|
5j27_ligand_native_511/MCpath43.xyz
ADDED
|
@@ -0,0 +1,226 @@
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| 1 |
+
224
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| 2 |
+
224
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| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 19 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 40 |
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| 44 |
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| 48 |
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| 63 |
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| 70 |
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| 187 |
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| 188 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 206 |
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|
| 207 |
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|
| 208 |
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|
| 209 |
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|
| 210 |
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|
| 211 |
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| 212 |
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|
| 213 |
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|
| 214 |
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|
| 215 |
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S 44.5331 55.9975 40.3442
|
| 216 |
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S 44.4235 56.0143 40.2426
|
| 217 |
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S 44.2788 56.0953 40.1763
|
| 218 |
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S 44.2784 56.1709 40.1187
|
| 219 |
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S 44.2501 56.2601 40.1494
|
| 220 |
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S 44.2215 56.3193 40.1939
|
| 221 |
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S 44.3277 56.3018 40.2644
|
| 222 |
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|
| 223 |
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S 44.5527 56.4424 40.3963
|
| 224 |
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|
| 225 |
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|
| 226 |
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|
5j27_ligand_native_511/MCpath44.xyz
ADDED
|
@@ -0,0 +1,196 @@
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|
| 1 |
+
194
|
| 2 |
+
194
|
| 3 |
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S 42.7685 51.5323 41.9318
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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S 42.5113 51.3940 42.3120
|
| 14 |
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S 42.5077 51.3726 42.4239
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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S 42.5219 51.2605 42.6145
|
| 24 |
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S 42.4087 51.3603 42.6394
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| 25 |
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S 42.2502 51.4664 42.6807
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| 26 |
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| 27 |
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S 42.1208 51.5460 42.6657
|
| 28 |
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S 42.1739 51.5340 42.6814
|
| 29 |
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S 42.2464 51.5678 42.5704
|
| 30 |
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S 42.3414 51.5366 42.3913
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| 31 |
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S 42.3656 51.4744 42.2653
|
| 32 |
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S 42.5169 51.4454 42.2365
|
| 33 |
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S 42.6997 51.4656 42.2710
|
| 34 |
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S 42.7517 51.5391 42.2865
|
| 35 |
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S 42.7313 51.6623 42.3254
|
| 36 |
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S 42.7458 51.6877 42.3407
|
| 37 |
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S 42.7130 51.6520 42.4100
|
| 38 |
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S 42.6203 51.6717 42.5223
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| 39 |
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S 42.5917 51.6919 42.5575
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| 40 |
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S 42.6796 51.6118 42.5538
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| 41 |
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S 42.7730 51.5581 42.5218
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| 42 |
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| 43 |
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S 42.5491 51.6331 42.5773
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| 44 |
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S 42.4266 51.6065 42.6043
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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S 42.5859 51.5978 42.6559
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| 51 |
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S 42.5144 51.5812 42.7116
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| 52 |
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S 42.6120 51.4844 42.6887
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| 53 |
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S 42.6615 51.4191 42.7004
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| 54 |
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S 42.5730 51.4639 42.7246
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| 55 |
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S 42.4399 51.4698 42.7925
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| 56 |
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S 42.3988 51.4543 42.7083
|
| 57 |
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S 42.3486 51.5724 42.6492
|
| 58 |
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S 42.2839 51.5561 42.6891
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| 59 |
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S 42.3041 51.5939 42.5963
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| 60 |
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S 42.3253 51.6488 42.4617
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| 61 |
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S 42.2524 51.6910 42.4810
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| 62 |
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S 42.2501 51.7004 42.5320
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| 63 |
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S 42.3044 51.6403 42.5217
|
| 64 |
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S 42.3485 51.5849 42.5139
|
| 65 |
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S 42.4765 51.5847 42.5180
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| 66 |
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S 42.7250 51.5295 42.5521
|
| 67 |
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S 42.9353 51.5787 42.5582
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| 68 |
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S 43.2166 51.6441 42.5221
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| 69 |
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| 70 |
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S 44.3205 51.7642 42.4338
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| 71 |
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S 44.5957 51.8399 42.4159
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| 72 |
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S 44.6087 52.0443 42.4130
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| 73 |
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S 44.5526 52.2020 42.4477
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| 74 |
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S 44.4801 52.2848 42.5561
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| 75 |
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S 44.2189 52.4042 42.6865
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| 76 |
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S 44.0206 52.3796 42.7843
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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S 43.9576 53.1763 43.0073
|
| 82 |
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S 43.8423 53.2355 42.8974
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| 83 |
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S 43.6926 53.2484 42.7083
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| 84 |
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S 43.5130 53.2411 42.5457
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| 85 |
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| 86 |
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S 43.3078 53.1072 42.3528
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| 87 |
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S 43.2308 53.1395 42.4554
|
| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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S 43.2918 53.2664 41.2675
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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S 43.2829 53.3886 40.9335
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| 117 |
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S 43.3206 53.3391 40.8524
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| 118 |
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| 119 |
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| 120 |
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S 43.4138 53.4254 40.6400
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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S 43.1482 53.2755 40.2170
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| 126 |
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S 43.1979 53.2494 40.2786
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| 127 |
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S 43.1613 53.3684 40.3693
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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S 43.8714 53.9339 39.6268
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| 147 |
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S 43.7506 54.2061 39.6475
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| 148 |
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S 43.6600 54.5046 39.6658
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| 149 |
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S 43.5546 54.8415 39.7060
|
| 150 |
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S 43.5178 55.0128 39.8786
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| 151 |
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| 152 |
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| 153 |
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|
| 154 |
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|
| 155 |
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S 43.4015 55.0855 40.4393
|
| 156 |
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S 43.4022 55.1483 40.4546
|
| 157 |
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S 43.4247 55.2164 40.3411
|
| 158 |
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S 43.4926 55.2242 40.3380
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| 159 |
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S 43.5507 55.2078 40.5033
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| 160 |
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S 43.6186 55.1292 40.6781
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| 161 |
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S 43.6852 55.0398 40.7700
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| 162 |
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S 43.7279 55.0064 40.7719
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| 163 |
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S 43.8034 54.9746 40.7547
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| 164 |
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S 43.7656 54.9510 40.7542
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| 165 |
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S 43.7167 54.9869 40.6562
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| 166 |
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S 43.6949 55.1413 40.6713
|
| 167 |
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S 43.7996 55.3774 40.6156
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| 168 |
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S 43.8450 55.5395 40.5915
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| 169 |
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S 43.6890 55.7169 40.6880
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| 170 |
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S 43.5342 55.8823 40.6874
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| 171 |
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S 43.5414 56.0280 40.5282
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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|
| 176 |
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|
| 177 |
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S 44.0855 56.6665 40.7680
|
| 178 |
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S 44.2209 56.6450 40.7937
|
| 179 |
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S 44.3683 56.6611 40.7959
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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|
| 184 |
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|
| 185 |
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S 45.1750 56.5353 40.9376
|
| 186 |
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S 45.0871 56.5982 40.8875
|
| 187 |
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S 45.0690 56.6580 40.8896
|
| 188 |
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S 45.1019 56.6814 40.8365
|
| 189 |
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S 45.1811 56.6943 40.7984
|
| 190 |
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S 45.2205 56.6792 40.6723
|
| 191 |
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S 45.2085 56.7331 40.5956
|
| 192 |
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S 45.2175 56.8639 40.4717
|
| 193 |
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S 45.2067 57.0353 40.3889
|
| 194 |
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|
| 195 |
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S 45.3102 57.5639 40.5902
|
| 196 |
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|
5j27_ligand_native_511/MCpath45.xyz
ADDED
|
@@ -0,0 +1,115 @@
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|
| 1 |
+
113
|
| 2 |
+
113
|
| 3 |
+
S 42.5892 51.5702 41.9238
|
| 4 |
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S 42.5207 51.5582 41.9194
|
| 5 |
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S 42.5010 51.6122 41.9595
|
| 6 |
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S 42.4670 51.5963 41.9334
|
| 7 |
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S 42.4897 51.5853 41.8869
|
| 8 |
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S 42.5808 51.5689 41.7983
|
| 9 |
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S 42.6887 51.5730 41.7233
|
| 10 |
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S 42.7053 51.5886 41.7015
|
| 11 |
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S 42.5986 51.6252 41.6657
|
| 12 |
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S 42.4885 51.6573 41.6020
|
| 13 |
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S 42.4058 51.6143 41.6940
|
| 14 |
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S 42.3624 51.5649 41.8029
|
| 15 |
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S 42.3159 51.5487 41.8699
|
| 16 |
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S 42.3372 51.5508 41.8857
|
| 17 |
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S 42.3982 51.4659 41.8143
|
| 18 |
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S 42.4017 51.4642 41.8108
|
| 19 |
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S 42.4369 51.4255 41.8436
|
| 20 |
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S 42.4136 51.4401 41.8599
|
| 21 |
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S 42.3909 51.4756 41.8776
|
| 22 |
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S 42.3987 51.4949 41.8521
|
| 23 |
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S 42.4036 51.5038 41.8286
|
| 24 |
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S 42.4775 51.5069 41.8506
|
| 25 |
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S 42.4523 51.4354 41.8099
|
| 26 |
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S 42.4310 51.4229 41.8310
|
| 27 |
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S 42.4009 51.4161 41.7861
|
| 28 |
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S 42.4175 51.3841 41.7415
|
| 29 |
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S 42.3271 51.4744 41.7483
|
| 30 |
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S 42.3516 51.5172 41.7478
|
| 31 |
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S 42.4952 51.5077 41.7286
|
| 32 |
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S 42.5739 51.4578 41.6877
|
| 33 |
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S 42.6432 51.4219 41.6791
|
| 34 |
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S 42.6655 51.4268 41.6926
|
| 35 |
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S 42.7969 51.4758 41.7170
|
| 36 |
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S 42.8517 51.5891 41.6798
|
| 37 |
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S 42.7975 51.6646 41.6334
|
| 38 |
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S 42.7461 51.7212 41.5807
|
| 39 |
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S 42.6616 51.7343 41.4717
|
| 40 |
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S 42.6714 51.7606 41.4673
|
| 41 |
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S 42.6838 51.7654 41.4503
|
| 42 |
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S 42.7873 51.7592 41.3908
|
| 43 |
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S 42.7021 51.7900 41.3913
|
| 44 |
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S 42.6235 51.7476 41.4085
|
| 45 |
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S 42.6172 51.7344 41.4813
|
| 46 |
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S 42.6650 51.6933 41.4957
|
| 47 |
+
S 42.7636 51.6192 41.5265
|
| 48 |
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ADDED
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5j27_ligand_native_511/MCpath47.xyz
ADDED
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| 1 |
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166
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166
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| 28 |
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| 33 |
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| 48 |
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| 55 |
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ADDED
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5j27_ligand_native_511/MCpath49.xyz
ADDED
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| 1 |
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144
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144
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5j27_ligand_native_511/MCpath5.xyz
ADDED
|
@@ -0,0 +1,162 @@
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| 1 |
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160
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160
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5j27_ligand_native_511/MCpath50.xyz
ADDED
|
@@ -0,0 +1,228 @@
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| 1 |
+
226
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| 2 |
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226
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| 3 |
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| 190 |
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| 192 |
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| 206 |
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| 208 |
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| 209 |
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| 210 |
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|
| 211 |
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|
| 212 |
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|
| 213 |
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| 214 |
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| 215 |
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|
| 216 |
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|
| 217 |
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| 218 |
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S 46.2426 57.7203 43.6969
|
| 219 |
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S 46.1414 57.7272 43.6351
|
| 220 |
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S 46.0580 57.8104 43.5764
|
| 221 |
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|
| 222 |
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|
| 223 |
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S 45.9507 58.0380 43.5742
|
| 224 |
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S 46.0014 58.0442 43.5675
|
| 225 |
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S 46.1387 58.1674 43.4694
|
| 226 |
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S 46.2703 58.3573 43.3487
|
| 227 |
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|
| 228 |
+
S 46.4320 58.7308 43.3379
|
5j27_ligand_native_511/MCpath6.xyz
ADDED
|
@@ -0,0 +1,82 @@
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|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
+
S 42.5118 51.6547 41.6239
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| 4 |
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S 42.5303 51.6189 41.7412
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| 5 |
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S 42.6865 51.5483 41.8671
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| 6 |
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S 42.8338 51.4390 41.9762
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| 7 |
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S 42.8512 51.3590 42.0859
|
| 8 |
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S 42.8097 51.3441 42.1206
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| 9 |
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S 42.6959 51.3944 42.0734
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| 10 |
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S 42.6211 51.4409 41.9268
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| 11 |
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S 42.6198 51.5197 41.7610
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| 12 |
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S 42.6434 51.7084 41.7005
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| 13 |
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S 42.5635 51.8562 41.7197
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| 14 |
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S 42.4627 51.9575 41.6952
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| 15 |
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S 42.4243 51.9864 41.7015
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| 16 |
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S 42.3715 52.0276 41.7691
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| 17 |
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S 42.3079 52.0365 41.8142
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| 18 |
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S 42.2615 52.0704 41.8022
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| 19 |
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S 42.2649 52.0539 41.7864
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| 20 |
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S 42.3662 52.0580 41.7556
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| 21 |
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S 42.4437 52.0548 41.7437
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| 22 |
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S 42.5871 52.0418 41.7354
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| 23 |
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S 42.6972 52.0589 41.6782
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| 24 |
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S 42.8345 52.1757 41.6021
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| 25 |
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S 42.8589 52.2535 41.6159
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| 26 |
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S 42.7054 52.4514 41.5982
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| 27 |
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S 42.6648 52.5133 41.4564
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| 28 |
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S 42.6586 52.5154 41.3252
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| 29 |
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S 42.6300 52.5802 41.2420
|
| 30 |
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S 42.5486 52.5639 41.3099
|
| 31 |
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S 42.5281 52.6079 41.3511
|
| 32 |
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S 42.4802 52.7899 41.2932
|
| 33 |
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S 42.4739 52.8157 41.3682
|
| 34 |
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S 42.5048 52.8462 41.5486
|
| 35 |
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S 42.5230 52.8313 41.7286
|
| 36 |
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S 42.6173 52.8033 41.7863
|
| 37 |
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S 42.7350 52.7682 41.8006
|
| 38 |
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S 42.7952 52.7589 41.7422
|
| 39 |
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S 42.7981 52.8190 41.6735
|
| 40 |
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S 42.7763 52.9076 41.6363
|
| 41 |
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S 42.7475 52.9983 41.6459
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| 42 |
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S 42.8835 52.9739 41.5843
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| 43 |
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S 42.9918 52.9853 41.4432
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| 44 |
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S 43.0530 53.0511 41.4481
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| 45 |
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S 43.1572 53.0695 41.4348
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| 46 |
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S 43.2416 53.0432 41.4312
|
| 47 |
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S 43.3318 53.0084 41.5279
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| 48 |
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S 43.4481 53.0185 41.5831
|
| 49 |
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S 43.5615 53.0222 41.5939
|
| 50 |
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S 43.6016 53.0796 41.5510
|
| 51 |
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S 43.5941 53.2111 41.5746
|
| 52 |
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S 43.5988 53.1913 41.4534
|
| 53 |
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S 43.5910 53.1498 41.3389
|
| 54 |
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S 43.5776 53.2148 41.3303
|
| 55 |
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S 43.5889 53.1973 41.3960
|
| 56 |
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S 43.5672 53.1375 41.4550
|
| 57 |
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S 43.5845 53.1965 41.5345
|
| 58 |
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S 43.6340 53.3334 41.6171
|
| 59 |
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S 43.6972 53.3234 41.5968
|
| 60 |
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S 43.6766 53.3963 41.5423
|
| 61 |
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S 43.5705 53.5395 41.5407
|
| 62 |
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S 43.5755 53.6204 41.5869
|
| 63 |
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S 43.5600 53.6948 41.6629
|
| 64 |
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S 43.5703 53.8299 41.6992
|
| 65 |
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S 43.5330 53.9255 41.6816
|
| 66 |
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S 43.4199 53.9348 41.6517
|
| 67 |
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S 43.3840 53.8748 41.6133
|
| 68 |
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S 43.3625 53.8234 41.6782
|
| 69 |
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S 43.3254 53.8325 41.7224
|
| 70 |
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S 43.3179 53.8982 41.7015
|
| 71 |
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S 43.3617 53.9659 41.5950
|
| 72 |
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S 43.2931 54.0410 41.5760
|
| 73 |
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S 43.1899 54.1074 41.5949
|
| 74 |
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S 43.2500 54.0326 41.6317
|
| 75 |
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S 43.2996 54.1123 41.6933
|
| 76 |
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S 43.4020 54.3005 41.6665
|
| 77 |
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S 43.4802 54.4331 41.6335
|
| 78 |
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S 43.5906 54.5005 41.5203
|
| 79 |
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S 43.6315 54.5032 41.4638
|
| 80 |
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S 43.5656 54.5681 41.4049
|
| 81 |
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S 43.6056 54.6582 41.3020
|
| 82 |
+
S 43.6045 54.7901 41.3145
|
5j27_ligand_native_511/MCpath7.xyz
ADDED
|
@@ -0,0 +1,106 @@
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|
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|
|
| 1 |
+
104
|
| 2 |
+
104
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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S 42.6896 51.4559 41.6367
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| 30 |
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S 42.6924 51.4306 41.6504
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| 31 |
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S 42.6441 51.4421 41.5935
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| 32 |
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S 42.5761 51.5146 41.5851
|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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S 42.5470 51.1599 41.3356
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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S 42.7728 53.0948 41.4822
|
| 65 |
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|
| 66 |
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S 42.9145 53.0559 41.3592
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| 67 |
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S 43.0646 53.0938 41.3369
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| 68 |
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S 43.1256 53.1160 41.4444
|
| 69 |
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S 43.1617 53.0920 41.5542
|
| 70 |
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S 43.1822 53.1258 41.7241
|
| 71 |
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S 43.1738 53.2127 41.8255
|
| 72 |
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S 43.2220 53.2494 41.8007
|
| 73 |
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S 43.3152 53.3158 41.8387
|
| 74 |
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S 43.4714 53.5034 41.9132
|
| 75 |
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S 43.5918 53.6179 41.9384
|
| 76 |
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S 43.6352 53.6615 41.9036
|
| 77 |
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S 43.6498 53.7845 41.8918
|
| 78 |
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S 43.6093 53.8505 41.8690
|
| 79 |
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S 43.5077 53.8572 41.8632
|
| 80 |
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S 43.3943 53.8169 41.8764
|
| 81 |
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S 43.4164 53.7612 41.9174
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| 82 |
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S 43.5203 53.7894 41.8777
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| 83 |
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S 43.5665 53.8524 41.8228
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| 84 |
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S 43.6030 53.8977 41.7946
|
| 85 |
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S 43.6016 53.9529 41.7592
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| 86 |
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S 43.5492 54.0164 41.7818
|
| 87 |
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S 43.5072 54.0196 41.7870
|
| 88 |
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S 43.4735 53.9756 41.7330
|
| 89 |
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S 43.3937 53.9445 41.5936
|
| 90 |
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S 43.3774 53.9406 41.4758
|
| 91 |
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S 43.3308 53.9589 41.3647
|
| 92 |
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S 43.3127 54.0075 41.3130
|
| 93 |
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S 43.2384 54.0861 41.3268
|
| 94 |
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S 43.2465 54.1964 41.2974
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| 95 |
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|
| 96 |
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S 43.2818 54.2715 41.2790
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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|
| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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|
5j27_ligand_native_511/MCpath8.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
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|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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|
| 20 |
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|
| 21 |
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S 42.8384 52.1922 41.4409
|
| 22 |
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S 42.8541 52.2991 41.3430
|
| 23 |
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S 42.8909 52.4605 41.2764
|
| 24 |
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S 42.9484 52.4724 41.2648
|
| 25 |
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S 42.9800 52.4547 41.2456
|
| 26 |
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S 42.9412 52.4193 41.2426
|
| 27 |
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S 42.7753 52.3626 41.3619
|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 42.4309 52.4149 41.9477
|
| 33 |
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S 42.4166 52.5152 41.9142
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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|
| 39 |
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S 42.7081 52.3329 41.8403
|
| 40 |
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S 42.8045 52.3109 41.7582
|
| 41 |
+
S 42.8002 52.2609 41.5829
|
| 42 |
+
S 42.7922 52.2375 41.4509
|
| 43 |
+
S 42.7500 52.2234 41.4147
|
| 44 |
+
S 42.7437 52.2484 41.3462
|
| 45 |
+
S 42.7259 52.3842 41.3748
|
| 46 |
+
S 42.6691 52.4592 41.3155
|
| 47 |
+
S 42.7028 52.4952 41.2816
|
| 48 |
+
S 42.7409 52.5099 41.3526
|
| 49 |
+
S 42.7137 52.5604 41.4916
|
| 50 |
+
S 42.6571 52.5124 41.6408
|
| 51 |
+
S 42.6638 52.4183 41.7316
|
| 52 |
+
S 42.7284 52.3099 41.7107
|
| 53 |
+
S 42.6640 52.3430 41.6693
|
| 54 |
+
S 42.4975 52.4501 41.5785
|
| 55 |
+
S 42.5185 52.4488 41.5433
|
| 56 |
+
S 42.5383 52.4807 41.5581
|
| 57 |
+
S 42.5357 52.5195 41.5671
|
| 58 |
+
S 42.5114 52.5907 41.5452
|
| 59 |
+
S 42.5005 52.6847 41.5014
|
| 60 |
+
S 42.5872 52.7488 41.4803
|
| 61 |
+
S 42.6963 52.8363 41.3861
|
| 62 |
+
S 42.8461 53.0517 41.3069
|
| 63 |
+
S 42.9117 53.3283 41.1754
|
| 64 |
+
S 42.9177 53.6020 41.1237
|
| 65 |
+
S 42.9034 53.8173 41.1439
|
| 66 |
+
S 42.9917 53.9189 41.1037
|
| 67 |
+
S 43.1316 53.9607 41.1312
|
| 68 |
+
S 43.2712 53.9853 41.1839
|
| 69 |
+
S 43.3690 53.8973 41.3270
|
| 70 |
+
S 43.4491 53.8062 41.5220
|
| 71 |
+
S 43.5285 53.7907 41.6983
|
| 72 |
+
S 43.6677 53.8929 41.8165
|
| 73 |
+
S 43.7141 53.9596 41.8099
|
| 74 |
+
S 43.7692 54.0572 41.8118
|
| 75 |
+
S 43.7774 54.1486 41.8549
|
| 76 |
+
S 43.7373 54.2142 41.7663
|
| 77 |
+
S 43.7232 54.2542 41.7701
|
| 78 |
+
S 43.6859 54.2964 41.6864
|
| 79 |
+
S 43.6384 54.2887 41.5013
|
| 80 |
+
S 43.6723 54.2960 41.4004
|
| 81 |
+
S 43.7569 54.3850 41.3062
|
| 82 |
+
S 43.8275 54.5306 41.2351
|
| 83 |
+
S 43.8172 54.7343 41.2236
|
| 84 |
+
S 43.7772 54.9685 41.2544
|