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- .gitattributes +34 -0
- 5iu7_ligand_native_242/MCpath10.xyz +20 -0
- 5iu7_ligand_native_242/MCpath13.xyz +5 -0
- 5iu7_ligand_native_242/MCpath14.xyz +56 -0
- 5iu7_ligand_native_242/MCpath15.xyz +29 -0
- 5iu7_ligand_native_242/MCpath17.xyz +45 -0
- 5iu7_ligand_native_242/MCpath19.xyz +56 -0
- 5iu7_ligand_native_242/MCpath2.xyz +22 -0
- 5iu7_ligand_native_242/MCpath20.xyz +58 -0
- 5iu7_ligand_native_242/MCpath23.xyz +7 -0
- 5iu7_ligand_native_242/MCpath25.xyz +31 -0
- 5iu7_ligand_native_242/MCpath26.xyz +74 -0
- 5iu7_ligand_native_242/MCpath27.xyz +52 -0
- 5iu7_ligand_native_242/MCpath28.xyz +52 -0
- 5iu7_ligand_native_242/MCpath31.xyz +5 -0
- 5iu7_ligand_native_242/MCpath32.xyz +19 -0
- 5iu7_ligand_native_242/MCpath33.xyz +42 -0
- 5iu7_ligand_native_242/MCpath34.xyz +145 -0
- 5iu7_ligand_native_242/MCpath36.xyz +5 -0
- 5iu7_ligand_native_242/MCpath37.xyz +8 -0
- 5iu7_ligand_native_242/MCpath39.xyz +44 -0
- 5iu7_ligand_native_242/MCpath40.xyz +22 -0
- 5iu7_ligand_native_242/MCpath41.xyz +55 -0
- 5iu7_ligand_native_242/MCpath42.xyz +49 -0
- 5iu7_ligand_native_242/MCpath44.xyz +51 -0
- 5iu7_ligand_native_242/MCpath45.xyz +24 -0
- 5iu7_ligand_native_242/MCpath47.xyz +46 -0
- 5iu7_ligand_native_242/MCpath48.xyz +29 -0
- 5iu7_ligand_native_242/MCpath49.xyz +7 -0
- 5iu7_ligand_native_242/MCpath5.xyz +7 -0
- 5iu7_ligand_native_242/MCpath50.xyz +26 -0
- 5iu7_ligand_native_242/MCpath6.xyz +79 -0
- 5iu7_ligand_native_242/MCpath7.xyz +25 -0
- 5iu7_ligand_native_242/MCpath8.xyz +9 -0
- 5iu7_ligand_native_242/MCpath9.xyz +84 -0
- 5iu7_ligand_native_242/Pro_lig10.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig13.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig14.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig15.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig17.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig19.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig2.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig20.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig23.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig25.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig26.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig27.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig28.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig31.h5md +3 -0
- 5iu7_ligand_native_242/Pro_lig32.h5md +3 -0
.gitattributes
CHANGED
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5eg4_ligand_41_280_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5eg4_ligand_41_280_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5eg4_ligand_41_280_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5eg4_ligand_41_280_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/Pro_lig6.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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5iu7_ligand_native_242/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5iu7_ligand_native_242/MCpath10.xyz
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5iu7_ligand_native_242/MCpath13.xyz
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5iu7_ligand_native_242/MCpath14.xyz
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5iu7_ligand_native_242/MCpath15.xyz
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5iu7_ligand_native_242/MCpath17.xyz
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| 15 |
+
S 47.4586 75.3682 45.5158
|
| 16 |
+
S 47.4873 75.3660 45.3887
|
| 17 |
+
S 47.5502 75.3817 45.3325
|
| 18 |
+
S 47.6102 75.5270 45.2920
|
| 19 |
+
S 47.6823 75.6142 45.3192
|
| 20 |
+
S 47.7284 75.5564 45.3863
|
| 21 |
+
S 47.7639 75.4593 45.4191
|
| 22 |
+
S 47.7498 75.3942 45.3696
|
| 23 |
+
S 47.6768 75.3039 45.4021
|
| 24 |
+
S 47.6613 75.1708 45.4749
|
| 25 |
+
S 47.6116 75.0576 45.4849
|
| 26 |
+
S 47.5097 75.0080 45.5160
|
| 27 |
+
S 47.4356 74.8987 45.5426
|
| 28 |
+
S 47.4466 74.8740 45.6190
|
| 29 |
+
S 47.5140 74.8635 45.5093
|
| 30 |
+
S 47.5323 74.9308 45.4632
|
| 31 |
+
S 47.4566 75.0692 45.5286
|
| 32 |
+
S 47.4165 75.2120 45.6450
|
| 33 |
+
S 47.3492 75.2943 45.6471
|
| 34 |
+
S 47.3147 75.3839 45.6694
|
| 35 |
+
S 47.3459 75.4494 45.6326
|
| 36 |
+
S 47.4063 75.4698 45.4365
|
| 37 |
+
S 47.4475 75.5242 45.3540
|
| 38 |
+
S 47.4322 75.6061 45.3898
|
| 39 |
+
S 47.4996 75.6088 45.3215
|
| 40 |
+
S 47.5001 75.6207 45.2707
|
| 41 |
+
S 47.4256 75.6368 45.3382
|
| 42 |
+
S 47.4246 75.6391 45.4088
|
| 43 |
+
S 47.4046 75.6712 45.4183
|
| 44 |
+
S 47.4413 75.7148 45.3984
|
| 45 |
+
S 47.4719 75.8648 45.3441
|
5iu7_ligand_native_242/MCpath19.xyz
ADDED
|
@@ -0,0 +1,56 @@
|
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|
| 1 |
+
54
|
| 2 |
+
54
|
| 3 |
+
S 47.3233 75.6177 45.2129
|
| 4 |
+
S 47.3845 75.6053 45.2259
|
| 5 |
+
S 47.4032 75.5358 45.2210
|
| 6 |
+
S 47.4524 75.4644 45.2430
|
| 7 |
+
S 47.5173 75.4614 45.3059
|
| 8 |
+
S 47.5515 75.4931 45.3913
|
| 9 |
+
S 47.6038 75.4603 45.3822
|
| 10 |
+
S 47.6095 75.4230 45.3683
|
| 11 |
+
S 47.5446 75.4354 45.3750
|
| 12 |
+
S 47.5235 75.4437 45.4154
|
| 13 |
+
S 47.5274 75.4448 45.4821
|
| 14 |
+
S 47.5145 75.4519 45.5061
|
| 15 |
+
S 47.4383 75.5124 45.4793
|
| 16 |
+
S 47.3577 75.5219 45.3970
|
| 17 |
+
S 47.2891 75.4800 45.3853
|
| 18 |
+
S 47.2634 75.4330 45.3685
|
| 19 |
+
S 47.2630 75.3902 45.3743
|
| 20 |
+
S 47.3287 75.4599 45.3925
|
| 21 |
+
S 47.4008 75.4566 45.4652
|
| 22 |
+
S 47.4639 75.4867 45.5294
|
| 23 |
+
S 47.5637 75.5083 45.5624
|
| 24 |
+
S 47.6821 75.5859 45.5720
|
| 25 |
+
S 47.7235 75.6348 45.6149
|
| 26 |
+
S 47.7424 75.6831 45.6410
|
| 27 |
+
S 47.6696 75.6923 45.6124
|
| 28 |
+
S 47.6559 75.6767 45.6201
|
| 29 |
+
S 47.7644 75.6181 45.6516
|
| 30 |
+
S 47.8595 75.6041 45.7014
|
| 31 |
+
S 47.8880 75.5927 45.6775
|
| 32 |
+
S 48.0079 75.5449 45.7185
|
| 33 |
+
S 48.1377 75.4549 45.6568
|
| 34 |
+
S 48.2557 75.3603 45.5883
|
| 35 |
+
S 48.3535 75.2818 45.5684
|
| 36 |
+
S 48.4028 75.2534 45.5439
|
| 37 |
+
S 48.3374 75.2649 45.4928
|
| 38 |
+
S 48.3786 75.2794 45.4186
|
| 39 |
+
S 48.5012 75.3078 45.3863
|
| 40 |
+
S 48.6718 75.3701 45.4729
|
| 41 |
+
S 48.8213 75.4217 45.6171
|
| 42 |
+
S 48.8719 75.3853 45.6656
|
| 43 |
+
S 48.8804 75.4082 45.7320
|
| 44 |
+
S 48.8738 75.4472 45.7648
|
| 45 |
+
S 48.9402 75.4650 45.6712
|
| 46 |
+
S 49.0150 75.5041 45.6225
|
| 47 |
+
S 49.1255 75.5052 45.4450
|
| 48 |
+
S 49.1716 75.4935 45.4138
|
| 49 |
+
S 49.1753 75.5374 45.4956
|
| 50 |
+
S 49.2033 75.6543 45.5590
|
| 51 |
+
S 49.2038 75.7641 45.5749
|
| 52 |
+
S 49.2462 75.8670 45.5515
|
| 53 |
+
S 49.2005 76.0594 45.5272
|
| 54 |
+
S 49.2358 76.2857 45.6213
|
| 55 |
+
S 49.3281 76.5816 45.7258
|
| 56 |
+
S 49.4119 76.8519 45.7847
|
5iu7_ligand_native_242/MCpath2.xyz
ADDED
|
@@ -0,0 +1,22 @@
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|
| 1 |
+
20
|
| 2 |
+
20
|
| 3 |
+
S 47.6823 75.7360 45.3869
|
| 4 |
+
S 47.6115 75.6919 45.3141
|
| 5 |
+
S 47.5259 75.6073 45.2793
|
| 6 |
+
S 47.4964 75.5641 45.2515
|
| 7 |
+
S 47.4265 75.5742 45.2953
|
| 8 |
+
S 47.4358 75.5566 45.3016
|
| 9 |
+
S 47.3910 75.5370 45.2977
|
| 10 |
+
S 47.3832 75.5236 45.3162
|
| 11 |
+
S 47.5224 75.4408 45.3717
|
| 12 |
+
S 47.6596 75.3626 45.4489
|
| 13 |
+
S 47.6905 75.3086 45.4699
|
| 14 |
+
S 47.6902 75.2712 45.4535
|
| 15 |
+
S 47.7386 75.1767 45.4735
|
| 16 |
+
S 47.7721 75.0141 45.4751
|
| 17 |
+
S 47.7587 75.0015 45.4295
|
| 18 |
+
S 47.6696 75.1157 45.3554
|
| 19 |
+
S 47.4799 75.2413 45.2600
|
| 20 |
+
S 47.3315 75.4654 45.2251
|
| 21 |
+
S 47.2919 75.6977 45.2634
|
| 22 |
+
S 47.2801 75.8709 45.2852
|
5iu7_ligand_native_242/MCpath20.xyz
ADDED
|
@@ -0,0 +1,58 @@
|
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| 1 |
+
56
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| 2 |
+
56
|
| 3 |
+
S 47.3181 75.5186 45.4753
|
| 4 |
+
S 47.3484 75.5567 45.4578
|
| 5 |
+
S 47.4749 75.5598 45.4134
|
| 6 |
+
S 47.6282 75.4100 45.3039
|
| 7 |
+
S 47.6307 75.2821 45.2493
|
| 8 |
+
S 47.6357 75.2323 45.2854
|
| 9 |
+
S 47.6217 75.2231 45.3959
|
| 10 |
+
S 47.5636 75.2196 45.3451
|
| 11 |
+
S 47.5145 75.2526 45.2958
|
| 12 |
+
S 47.4741 75.2590 45.3469
|
| 13 |
+
S 47.4519 75.3955 45.3652
|
| 14 |
+
S 47.5278 75.5154 45.3169
|
| 15 |
+
S 47.6604 75.4784 45.3430
|
| 16 |
+
S 47.7556 75.3134 45.4186
|
| 17 |
+
S 47.7580 75.1665 45.4648
|
| 18 |
+
S 47.7152 75.0976 45.5031
|
| 19 |
+
S 47.6238 75.1162 45.5559
|
| 20 |
+
S 47.6494 75.1367 45.6123
|
| 21 |
+
S 47.6559 75.1977 45.6205
|
| 22 |
+
S 47.5651 75.2376 45.6201
|
| 23 |
+
S 47.4677 75.3067 45.6178
|
| 24 |
+
S 47.4273 75.3868 45.6055
|
| 25 |
+
S 47.4056 75.4868 45.6005
|
| 26 |
+
S 47.4502 75.4745 45.4674
|
| 27 |
+
S 47.3940 75.4177 45.3935
|
| 28 |
+
S 47.3991 75.3742 45.3202
|
| 29 |
+
S 47.3392 75.3246 45.3095
|
| 30 |
+
S 47.3772 75.2762 45.3576
|
| 31 |
+
S 47.3906 75.2957 45.3849
|
| 32 |
+
S 47.3947 75.3128 45.4747
|
| 33 |
+
S 47.4031 75.3671 45.5356
|
| 34 |
+
S 47.3785 75.4782 45.6054
|
| 35 |
+
S 47.2477 75.5743 45.6421
|
| 36 |
+
S 47.2686 75.5775 45.7616
|
| 37 |
+
S 47.4517 75.5684 45.8164
|
| 38 |
+
S 47.5897 75.5779 45.7120
|
| 39 |
+
S 47.6684 75.5757 45.5872
|
| 40 |
+
S 47.6632 75.6093 45.5631
|
| 41 |
+
S 47.6860 75.6321 45.5807
|
| 42 |
+
S 47.6686 75.6555 45.4802
|
| 43 |
+
S 47.6802 75.6947 45.4007
|
| 44 |
+
S 47.6880 75.5980 45.3831
|
| 45 |
+
S 47.6505 75.4438 45.4618
|
| 46 |
+
S 47.6144 75.3635 45.4236
|
| 47 |
+
S 47.6203 75.3075 45.4362
|
| 48 |
+
S 47.5745 75.2310 45.5669
|
| 49 |
+
S 47.5506 75.2136 45.5737
|
| 50 |
+
S 47.4906 75.3587 45.6797
|
| 51 |
+
S 47.4145 75.4637 45.6771
|
| 52 |
+
S 47.4323 75.5473 45.6249
|
| 53 |
+
S 47.4491 75.5628 45.5001
|
| 54 |
+
S 47.4845 75.5782 45.4146
|
| 55 |
+
S 47.4088 75.5846 45.3378
|
| 56 |
+
S 47.2459 75.5909 45.3475
|
| 57 |
+
S 47.1007 75.6613 45.3552
|
| 58 |
+
S 47.0484 75.7511 45.3216
|
5iu7_ligand_native_242/MCpath23.xyz
ADDED
|
@@ -0,0 +1,7 @@
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| 1 |
+
5
|
| 2 |
+
5
|
| 3 |
+
S 47.3796 75.4459 45.2946
|
| 4 |
+
S 47.3672 75.5648 45.3792
|
| 5 |
+
S 47.4008 75.6835 45.4007
|
| 6 |
+
S 47.3882 75.7326 45.3858
|
| 7 |
+
S 47.4821 75.7587 45.3857
|
5iu7_ligand_native_242/MCpath25.xyz
ADDED
|
@@ -0,0 +1,31 @@
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| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 47.4397 75.6407 45.3829
|
| 4 |
+
S 47.4862 75.6437 45.4269
|
| 5 |
+
S 47.5518 75.7042 45.4488
|
| 6 |
+
S 47.6621 75.7010 45.3911
|
| 7 |
+
S 47.6037 75.7092 45.4059
|
| 8 |
+
S 47.5505 75.6693 45.4142
|
| 9 |
+
S 47.5372 75.6910 45.5446
|
| 10 |
+
S 47.5398 75.6944 45.6456
|
| 11 |
+
S 47.5786 75.6388 45.6886
|
| 12 |
+
S 47.5619 75.5582 45.6927
|
| 13 |
+
S 47.5535 75.4723 45.7300
|
| 14 |
+
S 47.4920 75.3864 45.7089
|
| 15 |
+
S 47.4250 75.2661 45.7150
|
| 16 |
+
S 47.3330 75.2003 45.6912
|
| 17 |
+
S 47.3200 75.1491 45.6381
|
| 18 |
+
S 47.3142 75.2321 45.5823
|
| 19 |
+
S 47.2653 75.3921 45.6154
|
| 20 |
+
S 47.2889 75.5681 45.7805
|
| 21 |
+
S 47.3343 75.5910 45.8912
|
| 22 |
+
S 47.3683 75.6084 45.8161
|
| 23 |
+
S 47.4983 75.5589 45.7166
|
| 24 |
+
S 47.5395 75.5335 45.6053
|
| 25 |
+
S 47.5150 75.4913 45.5698
|
| 26 |
+
S 47.5318 75.5147 45.5292
|
| 27 |
+
S 47.6502 75.5434 45.3546
|
| 28 |
+
S 47.7578 75.5486 45.2071
|
| 29 |
+
S 47.7893 75.6012 45.1301
|
| 30 |
+
S 47.7181 75.6872 45.0453
|
| 31 |
+
S 47.6254 75.8134 45.0630
|
5iu7_ligand_native_242/MCpath26.xyz
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 47.3503 75.5163 45.6324
|
| 4 |
+
S 47.4119 75.5276 45.5426
|
| 5 |
+
S 47.5261 75.5663 45.4731
|
| 6 |
+
S 47.5845 75.5586 45.5006
|
| 7 |
+
S 47.5184 75.4935 45.5364
|
| 8 |
+
S 47.5228 75.4280 45.5659
|
| 9 |
+
S 47.5737 75.3370 45.5573
|
| 10 |
+
S 47.5363 75.2778 45.5398
|
| 11 |
+
S 47.4491 75.3340 45.5638
|
| 12 |
+
S 47.3327 75.4500 45.5764
|
| 13 |
+
S 47.3920 75.5272 45.4904
|
| 14 |
+
S 47.4497 75.5049 45.4152
|
| 15 |
+
S 47.4091 75.4715 45.2747
|
| 16 |
+
S 47.3059 75.5301 45.1842
|
| 17 |
+
S 47.1693 75.6626 45.2065
|
| 18 |
+
S 47.0937 75.7127 45.2341
|
| 19 |
+
S 47.0444 75.6557 45.3007
|
| 20 |
+
S 47.1122 75.6097 45.2422
|
| 21 |
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S 47.1135 75.6416 45.1935
|
| 22 |
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S 47.1615 75.7140 45.2098
|
| 23 |
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S 47.2678 75.6748 45.2198
|
| 24 |
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S 47.3165 75.6795 45.3676
|
| 25 |
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S 47.4341 75.6823 45.4737
|
| 26 |
+
S 47.6157 75.5917 45.4967
|
| 27 |
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S 47.6760 75.5708 45.5175
|
| 28 |
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S 47.6801 75.5855 45.5984
|
| 29 |
+
S 47.6816 75.5250 45.5935
|
| 30 |
+
S 47.6011 75.4702 45.7101
|
| 31 |
+
S 47.5746 75.5026 45.7912
|
| 32 |
+
S 47.5177 75.4626 45.7619
|
| 33 |
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S 47.4167 75.3805 45.6756
|
| 34 |
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S 47.3102 75.2932 45.6676
|
| 35 |
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S 47.2394 75.2294 45.6457
|
| 36 |
+
S 47.2524 75.0736 45.5760
|
| 37 |
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S 47.2761 74.9133 45.6556
|
| 38 |
+
S 47.2743 74.8755 45.7797
|
| 39 |
+
S 47.2758 74.9190 45.8550
|
| 40 |
+
S 47.3689 74.9281 45.8485
|
| 41 |
+
S 47.4158 74.9751 45.8299
|
| 42 |
+
S 47.5449 75.1365 45.8066
|
| 43 |
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S 47.6548 75.3715 45.6449
|
| 44 |
+
S 47.7211 75.5115 45.5453
|
| 45 |
+
S 47.7663 75.5921 45.4650
|
| 46 |
+
S 47.7724 75.5912 45.5483
|
| 47 |
+
S 47.7913 75.6174 45.5405
|
| 48 |
+
S 47.8227 75.6721 45.5007
|
| 49 |
+
S 47.7909 75.7022 45.4972
|
| 50 |
+
S 47.7936 75.6808 45.4885
|
| 51 |
+
S 47.7305 75.6456 45.4920
|
| 52 |
+
S 47.6999 75.6035 45.4556
|
| 53 |
+
S 47.6560 75.6176 45.5054
|
| 54 |
+
S 47.6074 75.6226 45.5459
|
| 55 |
+
S 47.5901 75.5771 45.4407
|
| 56 |
+
S 47.5219 75.5604 45.2897
|
| 57 |
+
S 47.4535 75.5648 45.2577
|
| 58 |
+
S 47.4223 75.5732 45.2018
|
| 59 |
+
S 47.4044 75.5614 45.1748
|
| 60 |
+
S 47.4100 75.6405 45.1433
|
| 61 |
+
S 47.4128 75.6858 45.2685
|
| 62 |
+
S 47.4465 75.7329 45.4484
|
| 63 |
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S 47.4520 75.6719 45.5272
|
| 64 |
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S 47.3748 75.5946 45.6515
|
| 65 |
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S 47.3354 75.4756 45.7859
|
| 66 |
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S 47.3047 75.3527 45.8512
|
| 67 |
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S 47.3239 75.2844 45.8257
|
| 68 |
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S 47.3806 75.3117 45.7214
|
| 69 |
+
S 47.5111 75.4120 45.6419
|
| 70 |
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S 47.6244 75.4513 45.4869
|
| 71 |
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S 47.5904 75.5321 45.3323
|
| 72 |
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S 47.5871 75.5561 45.3276
|
| 73 |
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S 47.5359 75.6388 45.3644
|
| 74 |
+
S 47.4730 75.7388 45.4533
|
5iu7_ligand_native_242/MCpath27.xyz
ADDED
|
@@ -0,0 +1,52 @@
|
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| 1 |
+
50
|
| 2 |
+
50
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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S 47.6020 75.2345 45.0566
|
| 8 |
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S 47.4991 75.1911 45.1108
|
| 9 |
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S 47.4659 75.2033 45.1829
|
| 10 |
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S 47.3833 75.2815 45.3297
|
| 11 |
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S 47.3525 75.3784 45.4016
|
| 12 |
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S 47.4211 75.4596 45.3921
|
| 13 |
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S 47.5189 75.5056 45.4855
|
| 14 |
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S 47.5985 75.5624 45.5408
|
| 15 |
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S 47.6503 75.5435 45.5735
|
| 16 |
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S 47.7043 75.4893 45.5938
|
| 17 |
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S 47.7567 75.3181 45.5318
|
| 18 |
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S 47.7583 75.1700 45.4802
|
| 19 |
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S 47.6552 75.1919 45.4880
|
| 20 |
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S 47.5780 75.2534 45.5130
|
| 21 |
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S 47.5815 75.2952 45.6372
|
| 22 |
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S 47.6201 75.3543 45.7237
|
| 23 |
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S 47.5388 75.4937 45.6814
|
| 24 |
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S 47.4768 75.5603 45.6157
|
| 25 |
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S 47.4838 75.4987 45.6064
|
| 26 |
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S 47.4314 75.3468 45.5732
|
| 27 |
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S 47.4165 75.2830 45.5698
|
| 28 |
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S 47.3961 75.2140 45.5802
|
| 29 |
+
S 47.3744 75.2560 45.5408
|
| 30 |
+
S 47.3722 75.3446 45.5320
|
| 31 |
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S 47.3801 75.4042 45.5567
|
| 32 |
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S 47.3462 75.4980 45.5962
|
| 33 |
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S 47.3350 75.5755 45.5296
|
| 34 |
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S 47.3573 75.5858 45.4784
|
| 35 |
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S 47.4361 75.5181 45.4843
|
| 36 |
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S 47.5418 75.4596 45.5981
|
| 37 |
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S 47.5970 75.3919 45.6891
|
| 38 |
+
S 47.6284 75.4032 45.7604
|
| 39 |
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S 47.7352 75.4570 45.7979
|
| 40 |
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S 47.7292 75.3556 45.7358
|
| 41 |
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S 47.7478 75.2372 45.7793
|
| 42 |
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S 47.7362 75.1720 45.8329
|
| 43 |
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S 47.6250 75.1878 45.9191
|
| 44 |
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S 47.5101 75.2289 45.7633
|
| 45 |
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S 47.4248 75.2830 45.6775
|
| 46 |
+
S 47.4238 75.3341 45.6489
|
| 47 |
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S 47.4045 75.3712 45.5647
|
| 48 |
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S 47.3610 75.4202 45.4597
|
| 49 |
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S 47.3532 75.4518 45.3812
|
| 50 |
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S 47.4174 75.5394 45.1740
|
| 51 |
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S 47.4267 75.6942 45.0744
|
| 52 |
+
S 47.5100 75.9719 45.0975
|
5iu7_ligand_native_242/MCpath28.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
|
| 2 |
+
50
|
| 3 |
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S 47.4527 75.2672 45.3304
|
| 4 |
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S 47.4419 75.3279 45.3271
|
| 5 |
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|
| 6 |
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|
| 7 |
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S 47.4782 75.5446 45.3291
|
| 8 |
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S 47.3841 75.5856 45.3230
|
| 9 |
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S 47.3285 75.5296 45.3387
|
| 10 |
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S 47.3677 75.4537 45.4110
|
| 11 |
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S 47.4474 75.3647 45.4521
|
| 12 |
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S 47.4871 75.3308 45.5391
|
| 13 |
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S 47.5452 75.3246 45.5783
|
| 14 |
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S 47.6391 75.3348 45.5860
|
| 15 |
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S 47.6379 75.4340 45.6538
|
| 16 |
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S 47.6480 75.5325 45.6510
|
| 17 |
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S 47.6885 75.5986 45.6266
|
| 18 |
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S 47.5872 75.6487 45.5854
|
| 19 |
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S 47.4381 75.6493 45.5501
|
| 20 |
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S 47.3228 75.6391 45.5581
|
| 21 |
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S 47.3778 75.6147 45.5770
|
| 22 |
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S 47.4498 75.5068 45.6239
|
| 23 |
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S 47.5416 75.3293 45.6704
|
| 24 |
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S 47.5666 75.1770 45.8581
|
| 25 |
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S 47.5566 75.0823 46.0178
|
| 26 |
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S 47.5589 75.0775 46.3072
|
| 27 |
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S 47.5270 75.1151 46.5057
|
| 28 |
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S 47.5698 75.2304 46.5090
|
| 29 |
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S 47.6173 75.3507 46.4612
|
| 30 |
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S 47.7249 75.4600 46.5056
|
| 31 |
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S 47.9009 75.5948 46.5756
|
| 32 |
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S 48.0891 75.5963 46.5789
|
| 33 |
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S 48.2556 75.5341 46.7140
|
| 34 |
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S 48.3457 75.4441 46.7946
|
| 35 |
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S 48.4257 75.3986 46.7478
|
| 36 |
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S 48.5682 75.3918 46.6624
|
| 37 |
+
S 48.7898 75.3577 46.6187
|
| 38 |
+
S 48.8678 75.4822 46.6197
|
| 39 |
+
S 48.8033 75.5180 46.5892
|
| 40 |
+
S 48.7592 75.5802 46.6231
|
| 41 |
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S 48.8922 75.5949 46.7118
|
| 42 |
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S 48.9816 75.4787 46.6124
|
| 43 |
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S 49.0338 75.5576 46.4344
|
| 44 |
+
S 49.1867 75.6638 46.2595
|
| 45 |
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S 49.2902 75.7267 46.1582
|
| 46 |
+
S 49.3610 75.7909 46.1763
|
| 47 |
+
S 49.3940 75.8680 46.1064
|
| 48 |
+
S 49.4029 76.0462 46.0277
|
| 49 |
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S 49.3403 76.2467 45.9453
|
| 50 |
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S 49.3053 76.4533 45.7051
|
| 51 |
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S 49.2644 76.6562 45.5299
|
| 52 |
+
S 49.1129 76.8645 45.4419
|
5iu7_ligand_native_242/MCpath31.xyz
ADDED
|
@@ -0,0 +1,5 @@
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| 1 |
+
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| 2 |
+
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| 3 |
+
S 47.4249 75.6938 45.2260
|
| 4 |
+
S 47.4789 75.7307 45.2352
|
| 5 |
+
S 47.5012 75.8338 45.2927
|
5iu7_ligand_native_242/MCpath32.xyz
ADDED
|
@@ -0,0 +1,19 @@
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| 1 |
+
17
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| 2 |
+
17
|
| 3 |
+
S 47.5231 75.4933 45.6823
|
| 4 |
+
S 47.4757 75.5008 45.6302
|
| 5 |
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S 47.4920 75.5070 45.5873
|
| 6 |
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S 47.5603 75.5343 45.5813
|
| 7 |
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S 47.6455 75.5799 45.6551
|
| 8 |
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S 47.7142 75.5344 45.7328
|
| 9 |
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S 47.6842 75.4119 45.7645
|
| 10 |
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S 47.6451 75.3328 45.7809
|
| 11 |
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S 47.5490 75.2165 45.6870
|
| 12 |
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S 47.4910 75.1517 45.7061
|
| 13 |
+
S 47.5157 75.1443 45.6782
|
| 14 |
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S 47.5663 75.1881 45.6249
|
| 15 |
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S 47.4760 75.2658 45.6997
|
| 16 |
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S 47.4065 75.3688 45.6923
|
| 17 |
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S 47.3375 75.5265 45.6415
|
| 18 |
+
S 47.3147 75.7043 45.7193
|
| 19 |
+
S 47.2220 75.7938 45.6966
|
5iu7_ligand_native_242/MCpath33.xyz
ADDED
|
@@ -0,0 +1,42 @@
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| 1 |
+
40
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| 2 |
+
40
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| 3 |
+
S 47.5467 75.7210 45.0591
|
| 4 |
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S 47.4911 75.7043 45.1293
|
| 5 |
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S 47.4844 75.6941 45.1734
|
| 6 |
+
S 47.5954 75.5828 45.2834
|
| 7 |
+
S 47.6822 75.4943 45.3144
|
| 8 |
+
S 47.6588 75.4477 45.3130
|
| 9 |
+
S 47.5839 75.4341 45.3386
|
| 10 |
+
S 47.5133 75.4192 45.3161
|
| 11 |
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S 47.4678 75.3646 45.3055
|
| 12 |
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S 47.4428 75.3075 45.3590
|
| 13 |
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S 47.3320 75.3331 45.4473
|
| 14 |
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S 47.3090 75.3316 45.4904
|
| 15 |
+
S 47.3205 75.2278 45.5005
|
| 16 |
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S 47.3683 75.1748 45.6408
|
| 17 |
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S 47.4315 75.1578 45.6641
|
| 18 |
+
S 47.4333 75.2378 45.6211
|
| 19 |
+
S 47.4800 75.2308 45.5904
|
| 20 |
+
S 47.4889 75.2855 45.5780
|
| 21 |
+
S 47.5357 75.4576 45.5303
|
| 22 |
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S 47.6884 75.6226 45.4915
|
| 23 |
+
S 47.7612 75.6690 45.5397
|
| 24 |
+
S 47.7058 75.6932 45.4965
|
| 25 |
+
S 47.6431 75.6461 45.3832
|
| 26 |
+
S 47.5632 75.6277 45.3298
|
| 27 |
+
S 47.5957 75.6281 45.3865
|
| 28 |
+
S 47.6270 75.4807 45.4383
|
| 29 |
+
S 47.5216 75.3175 45.4730
|
| 30 |
+
S 47.3926 75.2599 45.4919
|
| 31 |
+
S 47.2800 75.2535 45.5191
|
| 32 |
+
S 47.1916 75.1231 45.5405
|
| 33 |
+
S 47.1940 74.9786 45.5225
|
| 34 |
+
S 47.2114 74.9823 45.5302
|
| 35 |
+
S 47.2500 74.9878 45.5377
|
| 36 |
+
S 47.3990 75.0277 45.5207
|
| 37 |
+
S 47.5216 75.1728 45.4885
|
| 38 |
+
S 47.6930 75.3508 45.4908
|
| 39 |
+
S 47.6971 75.4197 45.4384
|
| 40 |
+
S 47.5982 75.5905 45.4257
|
| 41 |
+
S 47.5338 75.7038 45.4433
|
| 42 |
+
S 47.4822 75.7573 45.5054
|
5iu7_ligand_native_242/MCpath34.xyz
ADDED
|
@@ -0,0 +1,145 @@
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|
| 1 |
+
143
|
| 2 |
+
143
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| 3 |
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S 47.4314 75.5894 45.3174
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 15 |
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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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| 26 |
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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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S 47.3694 75.6625 45.3168
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| 36 |
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S 47.2955 75.6973 45.5397
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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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S 47.4444 75.1376 45.5821
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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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S 47.5097 74.0697 45.8222
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| 52 |
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S 47.3847 73.4825 45.8378
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| 53 |
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S 47.2937 73.0515 45.9705
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| 54 |
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| 60 |
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| 63 |
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| 64 |
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S 47.2445 72.7266 46.4823
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| 65 |
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S 47.2163 72.6006 46.4553
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| 66 |
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S 47.1655 72.5509 46.4326
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| 67 |
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S 47.1446 72.4480 46.4493
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| 68 |
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S 47.1638 72.3698 46.5006
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| 69 |
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S 47.3283 72.2743 46.4585
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| 70 |
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S 47.4359 72.3088 46.4266
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| 71 |
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| 72 |
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S 47.4662 72.4040 46.2824
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| 73 |
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S 47.3673 72.5373 46.3043
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| 74 |
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S 47.2896 72.6063 46.3651
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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S 47.5075 72.6420 46.4089
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| 79 |
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S 47.4457 72.6665 46.4595
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| 80 |
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S 47.5418 72.6902 46.5016
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| 87 |
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S 47.4142 72.4490 46.2918
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| 88 |
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S 47.4460 72.5324 46.3561
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| 89 |
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S 47.5507 72.5935 46.4890
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| 90 |
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S 47.5392 72.6190 46.6714
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| 91 |
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S 47.5639 72.6155 46.7636
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| 92 |
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S 47.5592 72.7010 46.8330
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| 93 |
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S 47.5264 72.6970 46.8879
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| 94 |
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S 47.4946 72.6080 46.8705
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| 95 |
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S 47.5062 72.4416 46.7768
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| 96 |
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S 47.5244 72.3320 46.7606
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| 97 |
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S 47.6251 72.2145 46.7783
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| 98 |
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S 47.6753 72.1825 46.7787
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| 99 |
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S 47.7605 72.1866 46.6499
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| 100 |
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S 47.8650 72.1502 46.6020
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| 101 |
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S 48.0656 72.2616 46.5183
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| 102 |
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S 48.4046 72.4804 46.3716
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| 103 |
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S 48.7060 72.7554 46.1508
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| 104 |
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S 49.0536 73.0668 46.1067
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| 105 |
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| 106 |
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S 49.5434 73.8861 46.2103
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| 107 |
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S 49.5977 74.1105 46.3061
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| 108 |
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S 49.5557 74.2082 46.4606
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| 109 |
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S 49.4997 74.1983 46.6119
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| 110 |
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S 49.3235 74.1455 46.5259
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| 111 |
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S 49.1268 74.1976 46.3417
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| 112 |
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S 48.9996 74.3182 46.2452
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| 113 |
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| 114 |
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| 120 |
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| 121 |
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| 122 |
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S 49.3044 75.6325 46.1983
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| 123 |
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S 49.3586 75.5577 46.0755
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| 124 |
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| 125 |
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| 126 |
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S 49.2630 75.5150 45.7003
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| 127 |
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S 49.3546 75.5353 45.5608
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| 128 |
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S 49.3939 75.4786 45.4966
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| 129 |
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S 49.4288 75.3555 45.3853
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| 130 |
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S 49.4122 75.2932 45.2787
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| 131 |
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| 132 |
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S 49.5625 75.2096 45.4165
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| 133 |
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S 49.7196 75.3015 45.3906
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| 134 |
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S 49.8208 75.4619 45.3913
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| 135 |
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S 49.9310 75.6231 45.4278
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| 136 |
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S 50.0532 75.5853 45.3866
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| 137 |
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S 50.1040 75.6040 45.4249
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| 138 |
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S 50.0910 75.6106 45.5138
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| 139 |
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S 50.0391 75.6299 45.5085
|
| 140 |
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S 50.0139 75.7284 45.5256
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| 141 |
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S 49.9969 75.8582 45.5675
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| 142 |
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S 49.9408 76.0118 45.5565
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| 143 |
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S 49.9628 76.2460 45.4374
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| 144 |
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S 49.8549 76.5627 45.4903
|
| 145 |
+
S 49.7855 76.8930 45.6107
|
5iu7_ligand_native_242/MCpath36.xyz
ADDED
|
@@ -0,0 +1,5 @@
|
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|
| 1 |
+
3
|
| 2 |
+
3
|
| 3 |
+
S 47.4037 75.6225 45.4519
|
| 4 |
+
S 47.4544 75.7180 45.4111
|
| 5 |
+
S 47.4751 75.7848 45.4066
|
5iu7_ligand_native_242/MCpath37.xyz
ADDED
|
@@ -0,0 +1,8 @@
|
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|
| 1 |
+
6
|
| 2 |
+
6
|
| 3 |
+
S 47.4593 75.5484 45.5786
|
| 4 |
+
S 47.3599 75.5855 45.4767
|
| 5 |
+
S 47.3149 75.5884 45.4239
|
| 6 |
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S 47.3384 75.6146 45.3759
|
| 7 |
+
S 47.3921 75.6575 45.4364
|
| 8 |
+
S 47.4736 75.7359 45.4899
|
5iu7_ligand_native_242/MCpath39.xyz
ADDED
|
@@ -0,0 +1,44 @@
|
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|
|
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|
| 1 |
+
42
|
| 2 |
+
42
|
| 3 |
+
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|
| 4 |
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|
| 5 |
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| 6 |
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|
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|
| 8 |
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S 47.7634 75.7119 45.2462
|
| 9 |
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S 47.7161 75.7021 45.3536
|
| 10 |
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S 47.7748 75.6629 45.4258
|
| 11 |
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S 47.7595 75.5965 45.3786
|
| 12 |
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S 47.6334 75.5683 45.3149
|
| 13 |
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S 47.4917 75.5062 45.2960
|
| 14 |
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S 47.4215 75.3812 45.3517
|
| 15 |
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S 47.3873 75.2789 45.3772
|
| 16 |
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S 47.4628 75.2490 45.3537
|
| 17 |
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S 47.4563 75.2174 45.3474
|
| 18 |
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S 47.4101 75.2502 45.3411
|
| 19 |
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S 47.4234 75.3126 45.2643
|
| 20 |
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S 47.4728 75.3633 45.2201
|
| 21 |
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S 47.5567 75.3504 45.1890
|
| 22 |
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S 47.6361 75.4030 45.1790
|
| 23 |
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S 47.6143 75.5264 45.1681
|
| 24 |
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S 47.6510 75.6163 45.1728
|
| 25 |
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S 47.7702 75.6582 45.2786
|
| 26 |
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S 47.8437 75.6647 45.4185
|
| 27 |
+
S 47.8524 75.6589 45.5782
|
| 28 |
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S 47.8476 75.5635 45.5786
|
| 29 |
+
S 47.8120 75.3655 45.5662
|
| 30 |
+
S 47.7622 75.2837 45.7237
|
| 31 |
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S 47.8005 75.2468 45.7136
|
| 32 |
+
S 47.7213 75.2418 45.6725
|
| 33 |
+
S 47.6540 75.1376 45.5563
|
| 34 |
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S 47.5054 75.0827 45.4633
|
| 35 |
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S 47.4162 75.0438 45.4421
|
| 36 |
+
S 47.4215 75.0168 45.4768
|
| 37 |
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S 47.5401 74.9194 45.5293
|
| 38 |
+
S 47.5578 74.8910 45.5022
|
| 39 |
+
S 47.5560 74.8271 45.4748
|
| 40 |
+
S 47.5290 74.8828 45.4736
|
| 41 |
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S 47.5576 75.0650 45.4500
|
| 42 |
+
S 47.5243 75.3351 45.4501
|
| 43 |
+
S 47.4822 75.6218 45.4737
|
| 44 |
+
S 47.5048 75.7381 45.6038
|
5iu7_ligand_native_242/MCpath40.xyz
ADDED
|
@@ -0,0 +1,22 @@
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| 1 |
+
20
|
| 2 |
+
20
|
| 3 |
+
S 47.3861 75.4876 45.1078
|
| 4 |
+
S 47.5254 75.4853 45.1285
|
| 5 |
+
S 47.7388 75.4370 45.1436
|
| 6 |
+
S 47.8790 75.3459 45.1674
|
| 7 |
+
S 47.8780 75.3066 45.1774
|
| 8 |
+
S 47.8048 75.2566 45.1421
|
| 9 |
+
S 47.7089 75.2522 45.1642
|
| 10 |
+
S 47.6204 75.3228 45.2334
|
| 11 |
+
S 47.5765 75.3376 45.3492
|
| 12 |
+
S 47.5021 75.2760 45.4224
|
| 13 |
+
S 47.5474 75.2772 45.4553
|
| 14 |
+
S 47.5816 75.3042 45.5812
|
| 15 |
+
S 47.6356 75.2660 45.7123
|
| 16 |
+
S 47.6548 75.2691 45.7753
|
| 17 |
+
S 47.6572 75.3167 45.8208
|
| 18 |
+
S 47.7173 75.3441 45.8421
|
| 19 |
+
S 47.6735 75.4355 45.7834
|
| 20 |
+
S 47.6408 75.5277 45.7522
|
| 21 |
+
S 47.6487 75.6909 45.7398
|
| 22 |
+
S 47.7235 75.7769 45.6410
|
5iu7_ligand_native_242/MCpath41.xyz
ADDED
|
@@ -0,0 +1,55 @@
|
|
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| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
+
S 47.2136 75.5870 45.4577
|
| 4 |
+
S 47.2991 75.5964 45.3962
|
| 5 |
+
S 47.3856 75.5282 45.2853
|
| 6 |
+
S 47.4003 75.4590 45.3250
|
| 7 |
+
S 47.3939 75.4261 45.3049
|
| 8 |
+
S 47.3635 75.3886 45.3035
|
| 9 |
+
S 47.4104 75.2921 45.3341
|
| 10 |
+
S 47.4147 75.2049 45.5061
|
| 11 |
+
S 47.3353 75.1515 45.6472
|
| 12 |
+
S 47.2256 75.1625 45.6672
|
| 13 |
+
S 47.1991 75.2044 45.6640
|
| 14 |
+
S 47.2270 75.2720 45.6884
|
| 15 |
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S 47.3601 75.3282 45.6843
|
| 16 |
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S 47.4468 75.4031 45.6598
|
| 17 |
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S 47.5703 75.4848 45.7421
|
| 18 |
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S 47.6972 75.4837 45.8601
|
| 19 |
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S 47.8033 75.4739 45.9370
|
| 20 |
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S 47.8176 75.4585 46.0954
|
| 21 |
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S 47.8292 75.3599 46.1734
|
| 22 |
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S 47.7732 75.3064 46.2242
|
| 23 |
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S 47.7071 75.3004 46.2795
|
| 24 |
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S 47.6456 75.3008 46.3898
|
| 25 |
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S 47.5285 75.3157 46.4682
|
| 26 |
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S 47.4953 75.3155 46.4928
|
| 27 |
+
S 47.5055 75.3174 46.5245
|
| 28 |
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S 47.5655 75.2768 46.4824
|
| 29 |
+
S 47.5744 75.2565 46.4785
|
| 30 |
+
S 47.5323 75.2752 46.5965
|
| 31 |
+
S 47.5753 75.1419 46.5255
|
| 32 |
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S 47.6713 75.0445 46.5464
|
| 33 |
+
S 47.6370 75.0600 46.6026
|
| 34 |
+
S 47.5935 75.1598 46.6108
|
| 35 |
+
S 47.6014 75.2102 46.5822
|
| 36 |
+
S 47.6790 75.2681 46.5742
|
| 37 |
+
S 47.7300 75.3189 46.7807
|
| 38 |
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S 47.6493 75.3760 46.9137
|
| 39 |
+
S 47.4793 75.4551 47.0048
|
| 40 |
+
S 47.4248 75.5402 47.0331
|
| 41 |
+
S 47.4419 75.6147 47.1172
|
| 42 |
+
S 47.5196 75.7367 47.2486
|
| 43 |
+
S 47.6121 75.8762 47.3028
|
| 44 |
+
S 47.7935 75.9651 47.2090
|
| 45 |
+
S 48.0466 76.0653 47.1503
|
| 46 |
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S 48.2415 76.1458 47.2117
|
| 47 |
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S 48.3365 76.2664 47.2515
|
| 48 |
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S 48.4590 76.3688 47.2468
|
| 49 |
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S 48.5442 76.3927 47.1950
|
| 50 |
+
S 48.5418 76.4085 47.1748
|
| 51 |
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S 48.5880 76.4988 47.2961
|
| 52 |
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S 48.7749 76.6616 47.3030
|
| 53 |
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S 48.8259 76.7272 47.2651
|
| 54 |
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S 48.7456 76.7233 47.1227
|
| 55 |
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S 48.5840 76.7433 47.0014
|
5iu7_ligand_native_242/MCpath42.xyz
ADDED
|
@@ -0,0 +1,49 @@
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| 1 |
+
47
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| 2 |
+
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| 3 |
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| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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S 47.4998 75.6126 45.3448
|
| 8 |
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S 47.5829 75.6527 45.3038
|
| 9 |
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S 47.6492 75.6589 45.2682
|
| 10 |
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S 47.6247 75.6094 45.2417
|
| 11 |
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S 47.5974 75.5447 45.2525
|
| 12 |
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S 47.6144 75.5084 45.1582
|
| 13 |
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S 47.5170 75.4892 45.1480
|
| 14 |
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S 47.4571 75.3865 45.1784
|
| 15 |
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S 47.4041 75.2409 45.1920
|
| 16 |
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S 47.4523 75.1217 45.2072
|
| 17 |
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S 47.4808 75.0573 45.2777
|
| 18 |
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S 47.5002 75.0432 45.4646
|
| 19 |
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S 47.5057 75.0679 45.6387
|
| 20 |
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S 47.5373 75.0654 45.6751
|
| 21 |
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S 47.6870 75.0729 45.6642
|
| 22 |
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S 47.8160 75.1694 45.6404
|
| 23 |
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S 47.9203 75.2343 45.6074
|
| 24 |
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S 48.0617 75.3757 45.5913
|
| 25 |
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S 48.2013 75.5622 45.6109
|
| 26 |
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S 48.2873 75.6613 45.5661
|
| 27 |
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S 48.3300 75.6346 45.5855
|
| 28 |
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S 48.3563 75.5724 45.6103
|
| 29 |
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S 48.3789 75.5152 45.6138
|
| 30 |
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S 48.3864 75.3736 45.6543
|
| 31 |
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S 48.4200 75.2558 45.7040
|
| 32 |
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S 48.5798 75.1532 45.6609
|
| 33 |
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S 48.7253 75.0825 45.5041
|
| 34 |
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S 48.8097 75.0934 45.4253
|
| 35 |
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S 48.9339 75.1029 45.4143
|
| 36 |
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S 48.9939 75.2120 45.4264
|
| 37 |
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S 49.0504 75.3479 45.3993
|
| 38 |
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S 49.1057 75.4371 45.4708
|
| 39 |
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S 49.0924 75.5435 45.5657
|
| 40 |
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S 49.1145 75.6442 45.6005
|
| 41 |
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S 49.2136 75.6701 45.6534
|
| 42 |
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S 49.2718 75.6452 45.6657
|
| 43 |
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S 49.3419 75.6256 45.6626
|
| 44 |
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S 49.4186 75.6866 45.6269
|
| 45 |
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S 49.4971 75.8096 45.5857
|
| 46 |
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S 49.5682 76.0617 45.5345
|
| 47 |
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S 49.5809 76.2932 45.4929
|
| 48 |
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S 49.5812 76.5314 45.4665
|
| 49 |
+
S 49.6208 76.7690 45.3177
|
5iu7_ligand_native_242/MCpath44.xyz
ADDED
|
@@ -0,0 +1,51 @@
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| 1 |
+
49
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| 2 |
+
49
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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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S 47.7098 75.5917 45.6342
|
| 9 |
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S 47.6876 75.4798 45.6664
|
| 10 |
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S 47.6219 75.4134 45.6110
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 47.4226 75.2433 45.1821
|
| 15 |
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S 47.4197 75.2303 45.1301
|
| 16 |
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S 47.3619 75.1721 45.1334
|
| 17 |
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|
| 18 |
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S 47.2176 75.3397 45.3353
|
| 19 |
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S 47.2473 75.4213 45.3734
|
| 20 |
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S 47.2964 75.4684 45.4519
|
| 21 |
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S 47.3694 75.4546 45.5945
|
| 22 |
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S 47.4264 75.4170 45.7217
|
| 23 |
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S 47.5001 75.4036 45.7290
|
| 24 |
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S 47.4711 75.4811 45.6213
|
| 25 |
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S 47.3584 75.5847 45.5169
|
| 26 |
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S 47.3527 75.6332 45.4305
|
| 27 |
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S 47.4240 75.5657 45.3149
|
| 28 |
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S 47.5430 75.5418 45.3246
|
| 29 |
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S 47.5771 75.5385 45.3794
|
| 30 |
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S 47.5614 75.5132 45.5129
|
| 31 |
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S 47.6003 75.5153 45.6388
|
| 32 |
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S 47.6945 75.5131 45.7626
|
| 33 |
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S 47.6666 75.4666 45.7895
|
| 34 |
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S 47.6044 75.4392 45.8198
|
| 35 |
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S 47.5096 75.4487 45.7900
|
| 36 |
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S 47.4362 75.3850 45.7556
|
| 37 |
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S 47.4322 75.3750 45.6935
|
| 38 |
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S 47.5498 75.3237 45.6485
|
| 39 |
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S 47.6271 75.3101 45.6140
|
| 40 |
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S 47.4926 75.3414 45.5140
|
| 41 |
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S 47.4403 75.4560 45.4546
|
| 42 |
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S 47.4210 75.5097 45.4461
|
| 43 |
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S 47.3362 75.5012 45.4806
|
| 44 |
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S 47.4342 75.3835 45.6009
|
| 45 |
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S 47.5359 75.2821 45.6874
|
| 46 |
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S 47.5714 75.2581 45.6941
|
| 47 |
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S 47.5366 75.2822 45.6047
|
| 48 |
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S 47.5218 75.4363 45.4968
|
| 49 |
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S 47.4592 75.5695 45.4327
|
| 50 |
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S 47.3633 75.6562 45.4198
|
| 51 |
+
S 47.3968 75.7964 45.3049
|
5iu7_ligand_native_242/MCpath45.xyz
ADDED
|
@@ -0,0 +1,24 @@
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+
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| 2 |
+
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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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S 47.7465 75.5942 45.4572
|
| 10 |
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|
| 11 |
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|
| 12 |
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S 47.4546 75.4868 45.4854
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| 13 |
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S 47.3153 75.4642 45.5783
|
| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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S 47.4757 75.7240 45.4360
|
| 24 |
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S 47.5324 75.8087 45.4179
|
5iu7_ligand_native_242/MCpath47.xyz
ADDED
|
@@ -0,0 +1,46 @@
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| 1 |
+
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| 2 |
+
44
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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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S 47.6623 75.2675 45.3895
|
| 11 |
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S 47.4688 75.2243 45.4403
|
| 12 |
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S 47.3904 75.1818 45.4795
|
| 13 |
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S 47.4170 75.2067 45.5098
|
| 14 |
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S 47.5106 75.3006 45.4932
|
| 15 |
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S 47.5806 75.4132 45.4262
|
| 16 |
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S 47.5688 75.5763 45.3277
|
| 17 |
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S 47.5312 75.6861 45.2887
|
| 18 |
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S 47.4717 75.7258 45.2772
|
| 19 |
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S 47.4820 75.7073 45.2966
|
| 20 |
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S 47.5613 75.6368 45.3397
|
| 21 |
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S 47.4779 75.5687 45.3002
|
| 22 |
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S 47.3813 75.5925 45.3409
|
| 23 |
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S 47.3410 75.5508 45.4343
|
| 24 |
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S 47.3692 75.5464 45.4827
|
| 25 |
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S 47.2879 75.5700 45.4532
|
| 26 |
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S 47.2049 75.5601 45.4609
|
| 27 |
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S 47.1772 75.5609 45.3418
|
| 28 |
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S 47.1837 75.5657 45.3298
|
| 29 |
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S 47.2029 75.5315 45.3902
|
| 30 |
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S 47.3749 75.4275 45.4328
|
| 31 |
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S 47.5015 75.2553 45.4333
|
| 32 |
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S 47.5909 75.0707 45.3899
|
| 33 |
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S 47.6136 74.9028 45.3517
|
| 34 |
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S 47.6149 74.7893 45.3566
|
| 35 |
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S 47.5833 74.8420 45.4446
|
| 36 |
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S 47.5611 74.9046 45.5094
|
| 37 |
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S 47.5402 75.0549 45.5177
|
| 38 |
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S 47.6295 75.2380 45.4862
|
| 39 |
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S 47.7140 75.3250 45.4692
|
| 40 |
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S 47.7257 75.4374 45.5204
|
| 41 |
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S 47.7020 75.4812 45.4740
|
| 42 |
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S 47.7078 75.5113 45.4211
|
| 43 |
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S 47.7793 75.5743 45.4384
|
| 44 |
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S 47.7810 75.6435 45.4369
|
| 45 |
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S 47.7107 75.7311 45.4667
|
| 46 |
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S 47.6694 75.9160 45.5380
|
5iu7_ligand_native_242/MCpath48.xyz
ADDED
|
@@ -0,0 +1,29 @@
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| 1 |
+
27
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| 2 |
+
27
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| 3 |
+
S 47.5219 75.4636 45.3985
|
| 4 |
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S 47.5324 75.4398 45.4136
|
| 5 |
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S 47.5697 75.4172 45.4038
|
| 6 |
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S 47.5767 75.4085 45.4110
|
| 7 |
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S 47.5576 75.3776 45.4204
|
| 8 |
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S 47.5535 75.3738 45.3903
|
| 9 |
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S 47.5412 75.3855 45.4315
|
| 10 |
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S 47.5557 75.3461 45.4870
|
| 11 |
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S 47.5148 75.3459 45.5566
|
| 12 |
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S 47.4356 75.3171 45.5710
|
| 13 |
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S 47.3197 75.2917 45.6324
|
| 14 |
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S 47.2884 75.2575 45.6587
|
| 15 |
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S 47.3634 75.2157 45.6386
|
| 16 |
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S 47.4473 75.2225 45.6173
|
| 17 |
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S 47.5056 75.2679 45.5541
|
| 18 |
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S 47.5655 75.3710 45.5127
|
| 19 |
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S 47.6394 75.3713 45.5117
|
| 20 |
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S 47.6180 75.3241 45.5813
|
| 21 |
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S 47.6013 75.2654 45.5754
|
| 22 |
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S 47.5744 75.2565 45.5643
|
| 23 |
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S 47.5198 75.2553 45.5442
|
| 24 |
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S 47.5120 75.2855 45.5747
|
| 25 |
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S 47.4977 75.3837 45.5854
|
| 26 |
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S 47.4201 75.4797 45.6029
|
| 27 |
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S 47.3994 75.5914 45.5343
|
| 28 |
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S 47.4300 75.7013 45.4791
|
| 29 |
+
S 47.4432 75.8087 45.4239
|
5iu7_ligand_native_242/MCpath49.xyz
ADDED
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@@ -0,0 +1,7 @@
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S 47.4996 75.3337 45.5223
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S 47.5511 75.4417 45.5478
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S 47.6342 75.6121 45.5637
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S 47.7245 75.7178 45.5296
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S 47.7853 75.8046 45.5382
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5iu7_ligand_native_242/MCpath5.xyz
ADDED
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@@ -0,0 +1,7 @@
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S 47.4561 75.3510 45.7430
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S 47.6166 75.3830 45.6638
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S 47.7266 75.4953 45.5098
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S 47.7807 75.6319 45.4439
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S 47.7911 75.7764 45.3925
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5iu7_ligand_native_242/MCpath50.xyz
ADDED
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@@ -0,0 +1,26 @@
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S 47.3105 75.6962 45.0684
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S 47.2900 75.6649 45.1060
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S 47.3279 75.6960 45.2045
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S 47.3789 75.6578 45.2307
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S 47.3765 75.5660 45.2288
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S 47.4070 75.5064 45.3083
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S 47.3500 75.5725 45.3515
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S 47.3097 75.5719 45.3018
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S 47.3517 75.5379 45.3419
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S 47.4520 75.4961 45.3476
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S 47.5495 75.3555 45.2783
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S 47.5572 75.2600 45.2173
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S 47.5709 75.2530 45.1653
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S 47.5866 75.2859 45.1461
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S 47.5445 75.3118 45.2291
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S 47.5280 75.3235 45.3346
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S 47.5663 75.3585 45.4254
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S 47.6232 75.3361 45.4393
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S 47.5843 75.3356 45.3519
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S 47.5426 75.3997 45.3645
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S 47.4480 75.4945 45.3238
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S 47.4029 75.6369 45.3600
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S 47.4286 75.6677 45.4572
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| 26 |
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S 47.4729 75.8396 45.5885
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5iu7_ligand_native_242/MCpath6.xyz
ADDED
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@@ -0,0 +1,79 @@
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S 47.4469 75.5633 45.3624
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S 47.5449 75.5928 45.3022
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S 47.6116 75.5949 45.2487
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S 47.6537 75.5869 45.1720
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S 47.6805 75.6264 45.1527
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S 47.7423 75.5950 45.2048
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S 47.7454 75.5338 45.3268
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S 47.7111 75.4440 45.4802
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S 47.6803 75.3124 45.5718
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S 47.6999 75.2358 45.5774
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S 47.7308 75.2811 45.5204
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S 47.8055 75.3360 45.4458
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S 47.7972 75.4127 45.3918
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S 47.7340 75.4347 45.2981
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S 47.7028 75.4873 45.2386
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S 47.6529 75.5530 45.1848
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S 47.6156 75.6232 45.1888
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S 47.6113 75.7049 45.2232
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S 47.6264 75.7180 45.3022
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S 47.6658 75.6825 45.3989
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S 47.6359 75.5732 45.4031
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S 47.5093 75.4470 45.4246
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S 47.3851 75.3299 45.3428
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S 47.2877 75.2855 45.2334
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S 47.2794 75.2834 45.2458
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S 47.2845 75.2839 45.3520
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S 47.3234 75.2587 45.4641
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S 47.3745 75.2522 45.5149
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S 47.4758 75.2421 45.5330
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S 47.5404 75.2213 45.5123
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S 47.5849 75.2245 45.4773
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S 47.5620 75.1340 45.5136
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S 47.5066 75.0258 45.5960
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S 47.4573 74.9771 45.6378
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S 47.4225 75.0195 45.6314
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S 47.3054 75.0226 45.5699
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S 47.3203 74.9608 45.6144
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S 47.3257 74.9422 45.7433
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S 47.3927 74.8700 45.7563
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S 47.5338 74.8676 45.7635
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S 47.6013 74.9546 45.8441
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S 47.6020 75.1097 45.8024
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S 47.5276 75.3215 45.6577
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S 47.4742 75.4332 45.6113
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S 47.4538 75.4997 45.7507
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S 47.4182 75.5902 45.8784
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S 47.4241 75.6692 45.9583
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S 47.5114 75.6523 46.1214
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S 47.7652 75.5679 46.4939
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S 48.0509 75.5488 46.8166
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S 48.2628 75.6104 47.0127
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S 48.2425 75.7509 47.0698
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S 48.1665 75.8321 46.9757
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S 48.2744 75.7427 46.8652
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S 48.5611 75.6967 46.8612
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S 48.8010 75.7090 46.8775
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S 49.0172 75.7706 46.8836
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S 49.1229 75.8069 46.8139
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S 49.2222 75.8254 46.7437
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S 49.2382 75.9039 46.6088
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S 49.1962 75.9390 46.4734
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S 49.1932 76.0263 46.3463
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S 49.2400 76.1653 46.3101
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| 66 |
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S 49.2161 76.3162 46.2124
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| 67 |
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S 49.1979 76.4222 46.0547
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| 68 |
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S 49.1449 76.4322 45.9393
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S 49.0895 76.4124 45.7708
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S 49.0778 76.3861 45.6385
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S 49.0378 76.3692 45.5635
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S 49.0543 76.3593 45.4854
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S 49.1399 76.4347 45.4673
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S 49.2817 76.5727 45.4195
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S 49.3887 76.6303 45.4772
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S 49.4691 76.6295 45.4217
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S 49.6407 76.6035 45.3523
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S 49.6963 76.6481 45.3216
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S 49.7247 76.7346 45.3592
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5iu7_ligand_native_242/MCpath7.xyz
ADDED
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@@ -0,0 +1,25 @@
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S 47.4177 75.5767 45.2739
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S 47.4358 75.5153 45.2881
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| 5 |
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S 47.5181 75.4491 45.3167
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| 6 |
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S 47.5800 75.4235 45.2976
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S 47.6078 75.3730 45.2108
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S 47.5027 75.3158 45.2086
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S 47.4644 75.2587 45.2811
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S 47.5279 75.2340 45.3325
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| 11 |
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S 47.5855 75.2390 45.4102
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S 47.5641 75.2355 45.4297
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S 47.4419 75.2368 45.5907
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S 47.3911 75.2786 45.7514
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S 47.4269 75.2901 45.7640
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S 47.4351 75.3130 45.7447
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| 17 |
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S 47.3812 75.3937 45.6946
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| 18 |
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S 47.3088 75.4104 45.6320
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S 47.2504 75.4472 45.4874
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S 47.3390 75.5228 45.4835
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S 47.4999 75.5939 45.5191
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| 22 |
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S 47.5911 75.6549 45.6199
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S 47.5940 75.6591 45.6637
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| 24 |
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S 47.5078 75.7093 45.5321
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| 25 |
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S 47.5209 75.7740 45.5067
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5iu7_ligand_native_242/MCpath8.xyz
ADDED
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@@ -0,0 +1,9 @@
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S 47.5261 75.5152 45.2338
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S 47.4980 75.5499 45.3248
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S 47.5127 75.6178 45.4215
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S 47.4443 75.6289 45.5066
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S 47.3135 75.6381 45.6459
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| 8 |
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S 47.2517 75.6814 45.6698
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| 9 |
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S 47.2902 75.7597 45.6125
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5iu7_ligand_native_242/MCpath9.xyz
ADDED
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@@ -0,0 +1,84 @@
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S 47.5991 75.6708 45.2395
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S 47.6446 75.6514 45.2690
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S 47.5835 75.5773 45.2886
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S 47.5913 75.5080 45.2728
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S 47.5693 75.4444 45.3154
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S 47.6129 75.3701 45.4379
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S 47.5802 75.3176 45.5486
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S 47.5777 75.3140 45.5568
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S 47.5340 75.3548 45.4868
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S 47.5648 75.3766 45.4996
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S 47.6040 75.4366 45.4994
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S 47.6304 75.4842 45.4365
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S 47.6213 75.5422 45.3757
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S 47.6802 75.5817 45.3315
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S 47.7078 75.6446 45.3169
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S 47.6747 75.6176 45.2264
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S 47.5375 75.4985 45.2686
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S 47.4204 75.3541 45.2783
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| 21 |
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S 47.3582 75.2334 45.2602
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| 22 |
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S 47.3487 75.1774 45.2379
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| 23 |
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S 47.3214 75.1702 45.2206
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S 47.3321 75.2113 45.2989
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S 47.2835 75.2976 45.5461
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S 47.2280 75.3358 45.6868
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| 27 |
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S 47.2643 75.3979 45.6956
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| 28 |
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S 47.3818 75.4485 45.7339
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| 29 |
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S 47.4866 75.4619 45.7562
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| 30 |
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S 47.5217 75.5456 45.6989
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| 31 |
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S 47.5896 75.5924 45.7125
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| 32 |
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S 47.6414 75.5687 45.7333
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| 33 |
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S 47.7265 75.4422 45.7769
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| 34 |
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S 47.7651 75.2933 45.8041
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| 35 |
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S 47.7234 75.2291 45.7080
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| 36 |
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S 47.6106 75.1827 45.6031
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| 37 |
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S 47.4032 75.2175 45.5028
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| 38 |
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S 47.3152 75.2096 45.5070
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| 39 |
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S 47.2581 75.2122 45.5984
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| 40 |
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S 47.2373 75.0962 45.5341
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| 41 |
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S 47.2672 75.0204 45.4995
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| 42 |
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S 47.3678 75.0331 45.5003
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| 43 |
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S 47.5437 75.0582 45.4870
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S 47.7091 75.1859 45.5239
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| 45 |
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S 47.9342 75.3745 45.5352
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| 46 |
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S 48.3425 75.4485 45.4278
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| 47 |
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S 48.8149 75.4190 45.3220
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S 49.2169 75.4002 45.3686
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| 49 |
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S 49.5554 75.4641 45.3120
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S 49.7924 75.6014 45.3500
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S 49.9052 75.5202 45.6047
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S 49.7684 75.5365 45.6942
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S 49.7441 75.4378 45.5355
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| 55 |
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S 49.7243 75.3065 45.4849
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| 56 |
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S 49.6763 75.3257 45.5505
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| 57 |
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S 49.6214 75.4166 45.4735
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| 58 |
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S 49.5562 75.5406 45.3375
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| 59 |
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S 49.5505 75.7439 45.2458
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| 60 |
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S 49.5433 75.9920 45.1570
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| 61 |
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S 49.6433 76.2358 45.1417
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| 62 |
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S 49.6917 76.4784 45.1867
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| 63 |
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S 49.7950 76.6841 45.3632
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| 64 |
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S 49.9200 76.8028 45.4905
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| 65 |
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S 50.0360 76.7847 45.5908
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| 66 |
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S 50.1285 76.8232 45.6122
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| 67 |
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S 50.1306 76.9216 45.7229
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| 68 |
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S 50.0422 77.0340 45.8928
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| 69 |
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S 50.0046 77.1229 46.0012
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| 70 |
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S 49.9765 77.1004 46.0514
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| 71 |
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S 49.9333 77.0103 46.0385
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| 72 |
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S 49.8692 76.9427 45.9146
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| 73 |
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S 49.8699 76.9190 45.7567
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| 74 |
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S 49.8738 76.9364 45.5719
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| 75 |
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S 49.9101 76.9583 45.4532
|
| 76 |
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|
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S 49.9616 77.1052 45.4055
|
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S 50.0186 77.3151 45.2812
|
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S 50.0889 77.4486 45.2090
|
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5iu7_ligand_native_242/Pro_lig10.h5md
ADDED
|
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5iu7_ligand_native_242/Pro_lig13.h5md
ADDED
|
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|
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5iu7_ligand_native_242/Pro_lig14.h5md
ADDED
|
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version https://git-lfs.github.com/spec/v1
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5iu7_ligand_native_242/Pro_lig15.h5md
ADDED
|
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version https://git-lfs.github.com/spec/v1
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5iu7_ligand_native_242/Pro_lig17.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig19.h5md
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig2.h5md
ADDED
|
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig20.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig23.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig25.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
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version https://git-lfs.github.com/spec/v1
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|
5iu7_ligand_native_242/Pro_lig26.h5md
ADDED
|
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|
|
|
|
|
|
|
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size 4117856
|
5iu7_ligand_native_242/Pro_lig27.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
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|
|
|
|
|
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|
5iu7_ligand_native_242/Pro_lig28.h5md
ADDED
|
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|
5iu7_ligand_native_242/Pro_lig31.h5md
ADDED
|
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|
|
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|
5iu7_ligand_native_242/Pro_lig32.h5md
ADDED
|
@@ -0,0 +1,3 @@
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|
|
|
|
|
|
|
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|
|
| 1 |
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version https://git-lfs.github.com/spec/v1
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