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- .gitattributes +50 -0
- 1uwf_ligand_5_617_dock/MCpath1.xyz +100 -0
- 1uwf_ligand_5_617_dock/MCpath10.xyz +82 -0
- 1uwf_ligand_5_617_dock/MCpath11.xyz +100 -0
- 1uwf_ligand_5_617_dock/MCpath12.xyz +146 -0
- 1uwf_ligand_5_617_dock/MCpath13.xyz +71 -0
- 1uwf_ligand_5_617_dock/MCpath14.xyz +73 -0
- 1uwf_ligand_5_617_dock/MCpath15.xyz +79 -0
- 1uwf_ligand_5_617_dock/MCpath16.xyz +86 -0
- 1uwf_ligand_5_617_dock/MCpath17.xyz +156 -0
- 1uwf_ligand_5_617_dock/MCpath18.xyz +111 -0
- 1uwf_ligand_5_617_dock/MCpath19.xyz +54 -0
- 1uwf_ligand_5_617_dock/MCpath2.xyz +77 -0
- 1uwf_ligand_5_617_dock/MCpath20.xyz +64 -0
- 1uwf_ligand_5_617_dock/MCpath21.xyz +78 -0
- 1uwf_ligand_5_617_dock/MCpath22.xyz +77 -0
- 1uwf_ligand_5_617_dock/MCpath23.xyz +62 -0
- 1uwf_ligand_5_617_dock/MCpath24.xyz +58 -0
- 1uwf_ligand_5_617_dock/MCpath25.xyz +98 -0
- 1uwf_ligand_5_617_dock/MCpath26.xyz +132 -0
- 1uwf_ligand_5_617_dock/MCpath27.xyz +61 -0
- 1uwf_ligand_5_617_dock/MCpath28.xyz +80 -0
- 1uwf_ligand_5_617_dock/MCpath29.xyz +108 -0
- 1uwf_ligand_5_617_dock/MCpath3.xyz +68 -0
- 1uwf_ligand_5_617_dock/MCpath30.xyz +110 -0
- 1uwf_ligand_5_617_dock/MCpath31.xyz +88 -0
- 1uwf_ligand_5_617_dock/MCpath32.xyz +49 -0
- 1uwf_ligand_5_617_dock/MCpath33.xyz +113 -0
- 1uwf_ligand_5_617_dock/MCpath34.xyz +68 -0
- 1uwf_ligand_5_617_dock/MCpath35.xyz +84 -0
- 1uwf_ligand_5_617_dock/MCpath36.xyz +106 -0
- 1uwf_ligand_5_617_dock/MCpath37.xyz +92 -0
- 1uwf_ligand_5_617_dock/MCpath38.xyz +59 -0
- 1uwf_ligand_5_617_dock/MCpath39.xyz +77 -0
- 1uwf_ligand_5_617_dock/MCpath4.xyz +73 -0
- 1uwf_ligand_5_617_dock/MCpath40.xyz +97 -0
- 1uwf_ligand_5_617_dock/MCpath41.xyz +141 -0
- 1uwf_ligand_5_617_dock/MCpath42.xyz +63 -0
- 1uwf_ligand_5_617_dock/MCpath43.xyz +62 -0
- 1uwf_ligand_5_617_dock/MCpath44.xyz +68 -0
- 1uwf_ligand_5_617_dock/MCpath45.xyz +73 -0
- 1uwf_ligand_5_617_dock/MCpath46.xyz +53 -0
- 1uwf_ligand_5_617_dock/MCpath47.xyz +110 -0
- 1uwf_ligand_5_617_dock/MCpath48.xyz +74 -0
- 1uwf_ligand_5_617_dock/MCpath49.xyz +60 -0
- 1uwf_ligand_5_617_dock/MCpath5.xyz +65 -0
- 1uwf_ligand_5_617_dock/MCpath50.xyz +101 -0
- 1uwf_ligand_5_617_dock/MCpath6.xyz +120 -0
- 1uwf_ligand_5_617_dock/MCpath7.xyz +80 -0
- 1uwf_ligand_5_617_dock/MCpath8.xyz +74 -0
.gitattributes
CHANGED
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5j6n_ligand_8_577_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j6n_ligand_8_577_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4570 |
5j6n_ligand_8_577_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4571 |
5j6n_ligand_8_577_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 4572 |
5j6n_ligand_8_577_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 4617 |
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1uwf_ligand_5_617_dock/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 4618 |
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1uwf_ligand_5_617_dock/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 4619 |
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1uwf_ligand_5_617_dock/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4621 |
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1uwf_ligand_5_617_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_5_617_dock/MCpath1.xyz
ADDED
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1uwf_ligand_5_617_dock/MCpath10.xyz
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
+
S 47.4626 40.9541 73.5761
|
| 4 |
+
S 47.4139 40.9532 73.5808
|
| 5 |
+
S 47.4823 40.9985 73.6087
|
| 6 |
+
S 47.5991 40.8880 73.6443
|
| 7 |
+
S 47.6757 40.8331 73.7120
|
| 8 |
+
S 47.6669 40.6981 73.7468
|
| 9 |
+
S 47.6842 40.6247 73.8135
|
| 10 |
+
S 47.7120 40.6198 73.9058
|
| 11 |
+
S 47.7480 40.6466 74.0136
|
| 12 |
+
S 47.7087 40.6397 74.0659
|
| 13 |
+
S 47.6998 40.4959 74.1258
|
| 14 |
+
S 47.7117 40.4302 74.2156
|
| 15 |
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S 47.6688 40.5072 74.3232
|
| 16 |
+
S 47.7174 40.4498 74.3964
|
| 17 |
+
S 47.6744 40.4179 74.4431
|
| 18 |
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S 47.5866 40.3933 74.4197
|
| 19 |
+
S 47.5154 40.3313 74.3942
|
| 20 |
+
S 47.5096 40.3378 74.3514
|
| 21 |
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S 47.4430 40.4343 74.3024
|
| 22 |
+
S 47.5032 40.5018 74.2892
|
| 23 |
+
S 47.5495 40.4256 74.2136
|
| 24 |
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S 47.4607 40.4788 74.1614
|
| 25 |
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S 47.3480 40.5756 74.0989
|
| 26 |
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S 47.2337 40.6553 74.0666
|
| 27 |
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S 47.2223 40.7004 74.0746
|
| 28 |
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S 47.1984 40.6435 74.2122
|
| 29 |
+
S 47.1870 40.5990 74.4244
|
| 30 |
+
S 47.3431 40.5325 74.5644
|
| 31 |
+
S 47.4883 40.4225 74.7170
|
| 32 |
+
S 47.5089 40.3897 75.0188
|
| 33 |
+
S 47.5041 40.3019 75.3681
|
| 34 |
+
S 47.4552 40.0487 75.6826
|
| 35 |
+
S 47.4481 39.8986 75.7245
|
| 36 |
+
S 47.4804 39.8810 75.5333
|
| 37 |
+
S 47.5313 39.8208 75.2967
|
| 38 |
+
S 47.5419 39.5372 75.0969
|
| 39 |
+
S 47.5326 39.3141 75.0983
|
| 40 |
+
S 47.5011 39.1567 75.1995
|
| 41 |
+
S 47.5084 39.2249 75.2499
|
| 42 |
+
S 47.5239 39.2021 75.2470
|
| 43 |
+
S 47.6377 39.1590 75.1821
|
| 44 |
+
S 47.7523 39.0572 75.2085
|
| 45 |
+
S 47.8619 38.9745 75.2245
|
| 46 |
+
S 48.2065 38.8404 75.0965
|
| 47 |
+
S 48.5153 38.7542 74.9030
|
| 48 |
+
S 48.7186 38.6647 74.7138
|
| 49 |
+
S 48.8506 38.5050 74.6444
|
| 50 |
+
S 48.9240 38.5238 74.7468
|
| 51 |
+
S 49.0489 38.5757 74.7897
|
| 52 |
+
S 48.9805 38.6579 74.8138
|
| 53 |
+
S 48.9040 38.8202 74.7668
|
| 54 |
+
S 48.9233 38.9459 74.7581
|
| 55 |
+
S 48.9846 38.9861 74.9142
|
| 56 |
+
S 49.0378 39.0121 75.0107
|
| 57 |
+
S 49.1159 39.0025 75.1557
|
| 58 |
+
S 49.3375 39.0043 75.2804
|
| 59 |
+
S 49.6646 38.9618 75.3742
|
| 60 |
+
S 49.7376 38.8927 75.4424
|
| 61 |
+
S 49.6218 38.8261 75.4637
|
| 62 |
+
S 49.5152 38.7529 75.5900
|
| 63 |
+
S 49.4328 38.6498 75.8563
|
| 64 |
+
S 49.4096 38.6480 76.0576
|
| 65 |
+
S 49.3839 38.5959 76.1902
|
| 66 |
+
S 49.3725 38.4828 76.3922
|
| 67 |
+
S 49.5050 38.4590 76.6256
|
| 68 |
+
S 49.6055 38.4256 76.7068
|
| 69 |
+
S 49.6511 38.4948 76.7789
|
| 70 |
+
S 49.6198 38.5676 76.8142
|
| 71 |
+
S 49.4528 38.4587 76.7904
|
| 72 |
+
S 49.2706 38.3202 76.7149
|
| 73 |
+
S 49.1844 38.2996 76.6604
|
| 74 |
+
S 49.1974 38.4145 76.6943
|
| 75 |
+
S 49.2077 38.4952 76.7518
|
| 76 |
+
S 49.2112 38.5450 76.8178
|
| 77 |
+
S 49.2851 38.4758 76.8971
|
| 78 |
+
S 49.3540 38.5216 76.9424
|
| 79 |
+
S 49.3779 38.6157 77.0241
|
| 80 |
+
S 49.4590 38.6531 77.1654
|
| 81 |
+
S 49.5292 38.6163 77.4291
|
| 82 |
+
S 49.4702 38.5757 77.6987
|
1uwf_ligand_5_617_dock/MCpath11.xyz
ADDED
|
@@ -0,0 +1,100 @@
|
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|
|
|
|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 47.5933 41.1120 73.5245
|
| 4 |
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S 47.5274 41.1127 73.6178
|
| 5 |
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S 47.5211 41.1599 73.6091
|
| 6 |
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S 47.5332 41.1565 73.6560
|
| 7 |
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S 47.4890 41.0828 73.7113
|
| 8 |
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S 47.5067 40.9847 73.8131
|
| 9 |
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S 47.5795 41.0454 73.8009
|
| 10 |
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S 47.7036 41.0320 73.8930
|
| 11 |
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S 47.8337 41.0043 73.9441
|
| 12 |
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S 48.0166 40.8572 73.9551
|
| 13 |
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S 48.0064 40.5865 74.0286
|
| 14 |
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S 47.8867 40.4623 74.2373
|
| 15 |
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S 47.9154 40.4299 74.4329
|
| 16 |
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S 48.0386 40.3286 74.4723
|
| 17 |
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S 48.1109 40.2759 74.4880
|
| 18 |
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S 48.1239 40.2966 74.4463
|
| 19 |
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S 48.1353 40.3275 74.4195
|
| 20 |
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S 48.2159 40.3348 74.3700
|
| 21 |
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S 48.3384 40.3655 74.4500
|
| 22 |
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S 48.4444 40.3851 74.5070
|
| 23 |
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S 48.5212 40.3428 74.6198
|
| 24 |
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S 48.6567 40.3217 74.7062
|
| 25 |
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S 48.7874 40.3093 74.8344
|
| 26 |
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S 48.9048 40.2628 74.7285
|
| 27 |
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S 49.0269 40.2347 74.4987
|
| 28 |
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S 49.3388 40.1306 74.2765
|
| 29 |
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S 49.5448 40.1391 74.1848
|
| 30 |
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S 49.4761 40.2180 74.2876
|
| 31 |
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S 49.5002 40.3467 74.3964
|
| 32 |
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S 49.5090 40.2364 74.4080
|
| 33 |
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S 49.5491 40.1500 74.3203
|
| 34 |
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S 49.6509 40.2835 74.1658
|
| 35 |
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S 49.6912 40.4396 74.0063
|
| 36 |
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S 49.6270 40.5127 74.0291
|
| 37 |
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S 49.6326 40.5432 74.0523
|
| 38 |
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S 49.6027 40.5326 74.0545
|
| 39 |
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S 49.6075 40.6169 73.8756
|
| 40 |
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S 49.6718 40.6455 73.8922
|
| 41 |
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S 49.6525 40.6425 74.0130
|
| 42 |
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S 49.5464 40.4944 74.2524
|
| 43 |
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S 49.5502 40.4518 74.4626
|
| 44 |
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S 49.5179 40.4585 74.5377
|
| 45 |
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S 49.5530 40.4720 74.5130
|
| 46 |
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S 49.5866 40.5340 74.5270
|
| 47 |
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S 49.5416 40.5773 74.3981
|
| 48 |
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S 49.6498 40.5075 74.3316
|
| 49 |
+
S 49.8477 40.4679 74.2672
|
| 50 |
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S 50.0702 40.4492 74.2212
|
| 51 |
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S 50.1204 40.4100 74.2834
|
| 52 |
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S 50.1428 40.4817 74.2963
|
| 53 |
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S 50.2058 40.4146 74.4015
|
| 54 |
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S 50.3041 40.4219 74.4711
|
| 55 |
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S 50.3953 40.4277 74.6062
|
| 56 |
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S 50.4746 40.5384 74.8170
|
| 57 |
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S 50.5212 40.6208 75.1948
|
| 58 |
+
S 50.4179 40.6539 75.7305
|
| 59 |
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S 50.2219 40.5771 76.2123
|
| 60 |
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S 50.0282 40.5162 76.4854
|
| 61 |
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S 49.8104 40.4707 76.5968
|
| 62 |
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S 49.7943 40.5273 76.5944
|
| 63 |
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S 49.8475 40.6111 76.5621
|
| 64 |
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S 49.8988 40.6857 76.5297
|
| 65 |
+
S 50.0127 40.6933 76.5313
|
| 66 |
+
S 50.0994 40.6956 76.5838
|
| 67 |
+
S 50.0465 40.6727 76.5191
|
| 68 |
+
S 50.0539 40.5341 76.4650
|
| 69 |
+
S 50.2368 40.4776 76.4527
|
| 70 |
+
S 50.4857 40.3698 76.5805
|
| 71 |
+
S 50.7287 40.1720 76.6628
|
| 72 |
+
S 50.9187 40.0738 76.6427
|
| 73 |
+
S 50.9372 40.1992 76.6655
|
| 74 |
+
S 50.9203 40.3337 76.6912
|
| 75 |
+
S 50.8850 40.3195 76.7209
|
| 76 |
+
S 50.9097 40.2811 76.6332
|
| 77 |
+
S 50.9207 40.2236 76.4846
|
| 78 |
+
S 51.1458 40.1356 76.3054
|
| 79 |
+
S 51.2391 40.1319 76.2169
|
| 80 |
+
S 51.3197 40.2095 76.1711
|
| 81 |
+
S 51.3453 40.2413 76.1429
|
| 82 |
+
S 51.3643 40.2642 76.1891
|
| 83 |
+
S 51.5099 40.4344 76.1494
|
| 84 |
+
S 51.6617 40.5923 76.1145
|
| 85 |
+
S 51.6853 40.6863 76.1868
|
| 86 |
+
S 51.6950 40.8982 76.2884
|
| 87 |
+
S 51.7127 41.0829 76.4399
|
| 88 |
+
S 51.7109 41.1361 76.5269
|
| 89 |
+
S 51.8668 41.2406 76.5383
|
| 90 |
+
S 51.9268 41.3662 76.5070
|
| 91 |
+
S 51.8349 41.3294 76.4453
|
| 92 |
+
S 51.8305 41.2364 76.3905
|
| 93 |
+
S 51.9395 41.1294 76.4134
|
| 94 |
+
S 52.0968 41.0222 76.4801
|
| 95 |
+
S 52.2644 40.9470 76.5902
|
| 96 |
+
S 52.2632 40.9323 76.7362
|
| 97 |
+
S 52.2508 41.0285 76.9607
|
| 98 |
+
S 52.2755 41.0799 77.2017
|
| 99 |
+
S 52.2738 41.1135 77.4418
|
| 100 |
+
S 52.2368 41.2073 77.6482
|
1uwf_ligand_5_617_dock/MCpath12.xyz
ADDED
|
@@ -0,0 +1,146 @@
|
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|
| 1 |
+
144
|
| 2 |
+
144
|
| 3 |
+
S 47.6995 41.0066 73.6476
|
| 4 |
+
S 47.6942 41.0355 73.5763
|
| 5 |
+
S 47.6422 41.0828 73.5594
|
| 6 |
+
S 47.5483 41.0884 73.5775
|
| 7 |
+
S 47.4527 41.1183 73.5492
|
| 8 |
+
S 47.4123 41.2575 73.5439
|
| 9 |
+
S 47.5028 41.4414 73.5030
|
| 10 |
+
S 47.6508 41.5398 73.4053
|
| 11 |
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S 47.7580 41.6321 73.3721
|
| 12 |
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S 47.7713 41.5976 73.2334
|
| 13 |
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S 47.7050 41.4977 73.0839
|
| 14 |
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S 47.5838 41.5128 73.0303
|
| 15 |
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S 47.6256 41.5639 73.0239
|
| 16 |
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S 47.6580 41.6432 73.0946
|
| 17 |
+
S 47.7420 41.6788 73.2659
|
| 18 |
+
S 47.8069 41.5164 73.3822
|
| 19 |
+
S 47.9696 41.3705 73.4813
|
| 20 |
+
S 48.1432 41.2859 73.6955
|
| 21 |
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S 48.2184 41.3413 73.9591
|
| 22 |
+
S 48.3415 41.2974 74.2357
|
| 23 |
+
S 48.5054 41.1476 74.1874
|
| 24 |
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|
| 25 |
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| 26 |
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| 27 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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|
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|
| 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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| 44 |
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| 45 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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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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| 73 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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|
| 146 |
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|
1uwf_ligand_5_617_dock/MCpath13.xyz
ADDED
|
@@ -0,0 +1,71 @@
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| 32 |
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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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1uwf_ligand_5_617_dock/MCpath14.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
+
71
|
| 2 |
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71
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| 22 |
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| 23 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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|
| 69 |
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S 49.0094 40.4541 77.3032
|
| 70 |
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S 49.1674 40.6202 77.3368
|
| 71 |
+
S 49.3751 40.6417 77.3649
|
| 72 |
+
S 49.5748 40.6858 77.4604
|
| 73 |
+
S 49.8218 40.6584 77.6647
|
1uwf_ligand_5_617_dock/MCpath15.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
77
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| 2 |
+
77
|
| 3 |
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|
| 4 |
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S 47.6405 41.1490 73.8862
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| 5 |
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| 6 |
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S 47.5320 41.2776 73.9451
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| 7 |
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|
| 8 |
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S 47.4894 41.3524 73.7901
|
| 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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S 47.3379 41.0566 74.3325
|
| 18 |
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S 47.3278 41.0912 74.3086
|
| 19 |
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S 47.3085 41.1369 74.3175
|
| 20 |
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S 47.4093 41.2605 74.3947
|
| 21 |
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S 47.3916 41.3150 74.4908
|
| 22 |
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S 47.2751 41.3036 74.5842
|
| 23 |
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S 47.2850 41.3328 74.6740
|
| 24 |
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S 47.4869 41.4056 74.7713
|
| 25 |
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S 47.6175 41.3062 74.9040
|
| 26 |
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S 47.6771 41.1563 75.0705
|
| 27 |
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S 47.7531 41.0054 75.1729
|
| 28 |
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|
| 29 |
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S 48.2121 40.7203 75.3355
|
| 30 |
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S 48.4329 40.6177 75.2743
|
| 31 |
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S 48.5333 40.5229 75.2551
|
| 32 |
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S 48.7649 40.4214 75.3185
|
| 33 |
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S 49.0063 40.3831 75.3739
|
| 34 |
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S 49.1693 40.3727 75.3285
|
| 35 |
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S 49.2470 40.4096 75.1757
|
| 36 |
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S 49.4086 40.4646 75.1301
|
| 37 |
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S 49.4507 40.4681 75.1646
|
| 38 |
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S 49.5138 40.4421 75.0676
|
| 39 |
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S 49.5430 40.4800 75.0172
|
| 40 |
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S 49.5903 40.5382 75.0372
|
| 41 |
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|
| 42 |
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|
| 43 |
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S 49.6355 40.6112 75.2855
|
| 44 |
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S 49.7137 40.6819 75.4268
|
| 45 |
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S 49.7418 40.6783 75.4941
|
| 46 |
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S 49.9313 40.6324 75.5189
|
| 47 |
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S 50.2244 40.5677 75.4734
|
| 48 |
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S 50.4794 40.4995 75.4389
|
| 49 |
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S 50.7510 40.4939 75.3258
|
| 50 |
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S 50.7477 40.3922 75.2472
|
| 51 |
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S 50.7311 40.4050 75.3392
|
| 52 |
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|
| 53 |
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S 50.6958 40.4404 75.5870
|
| 54 |
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S 50.6668 40.3512 75.8559
|
| 55 |
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|
| 56 |
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S 50.6557 40.3568 76.2616
|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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S 50.4312 40.2634 76.7758
|
| 61 |
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S 50.4535 40.3800 76.8130
|
| 62 |
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S 50.3543 40.3820 76.7169
|
| 63 |
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S 50.2858 40.3710 76.4936
|
| 64 |
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S 50.3018 40.3666 76.3312
|
| 65 |
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S 50.2581 40.3898 76.2549
|
| 66 |
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S 50.1650 40.4303 76.2013
|
| 67 |
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S 50.0871 40.5132 76.1890
|
| 68 |
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S 50.1775 40.6516 76.2813
|
| 69 |
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S 50.3364 40.7520 76.4172
|
| 70 |
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S 50.4847 40.6629 76.6117
|
| 71 |
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|
| 72 |
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|
| 73 |
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S 50.8149 40.5417 77.4496
|
| 74 |
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S 50.9847 40.5325 77.5649
|
| 75 |
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|
| 76 |
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|
| 77 |
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S 51.0554 40.3471 77.4783
|
| 78 |
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S 51.3343 40.3595 77.4826
|
| 79 |
+
S 51.4875 40.3383 77.6589
|
1uwf_ligand_5_617_dock/MCpath16.xyz
ADDED
|
@@ -0,0 +1,86 @@
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| 1 |
+
84
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| 2 |
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84
|
| 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 47.3468 41.3995 74.4567
|
| 28 |
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|
| 29 |
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S 47.3693 41.5983 74.8387
|
| 30 |
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S 47.5164 41.3919 74.9798
|
| 31 |
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S 47.6775 41.1449 75.1870
|
| 32 |
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|
| 33 |
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S 47.7919 41.0089 75.5986
|
| 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 48.5605 41.0087 75.5883
|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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S 49.8139 40.3136 74.9945
|
| 44 |
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S 49.9864 40.1501 74.9461
|
| 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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S 49.9799 39.9763 75.6081
|
| 55 |
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|
| 56 |
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S 50.1117 39.6165 75.4959
|
| 57 |
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S 50.0641 39.5418 75.3808
|
| 58 |
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S 50.0081 39.4908 75.2520
|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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S 50.6037 39.6495 76.7503
|
| 73 |
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|
| 74 |
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S 50.5615 39.7196 76.9264
|
| 75 |
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S 50.5118 39.8027 76.9646
|
| 76 |
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|
| 77 |
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S 50.4530 39.5992 76.9315
|
| 78 |
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|
| 79 |
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|
| 80 |
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S 50.9797 39.5755 76.8326
|
| 81 |
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S 51.0971 39.5631 76.8197
|
| 82 |
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S 51.2144 39.7047 76.9358
|
| 83 |
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S 51.2039 39.7481 77.1135
|
| 84 |
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|
| 85 |
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|
| 86 |
+
S 51.5771 39.8488 77.5984
|
1uwf_ligand_5_617_dock/MCpath17.xyz
ADDED
|
@@ -0,0 +1,156 @@
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|
| 1 |
+
154
|
| 2 |
+
154
|
| 3 |
+
S 47.3322 41.2151 73.6057
|
| 4 |
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S 47.4040 41.2099 73.6591
|
| 5 |
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S 47.4943 41.2199 73.6461
|
| 6 |
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S 47.6006 41.3335 73.5832
|
| 7 |
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S 47.6606 41.3969 73.4406
|
| 8 |
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S 47.6452 41.5496 73.3487
|
| 9 |
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S 47.5896 41.5936 73.3171
|
| 10 |
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S 47.5475 41.6209 73.4126
|
| 11 |
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S 47.4250 41.5284 73.4267
|
| 12 |
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S 47.3370 41.3589 73.3752
|
| 13 |
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S 47.3243 41.1679 73.2829
|
| 14 |
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S 47.4631 41.1780 73.2670
|
| 15 |
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S 47.5079 41.1376 73.3320
|
| 16 |
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S 47.5408 41.1284 73.4632
|
| 17 |
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S 47.5688 41.2361 73.5352
|
| 18 |
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S 47.5386 41.3095 73.5707
|
| 19 |
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S 47.4473 41.2515 73.6903
|
| 20 |
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S 47.3557 41.1469 73.8722
|
| 21 |
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S 47.4727 41.0895 74.0871
|
| 22 |
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S 47.6637 40.9523 74.4243
|
| 23 |
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S 47.7703 40.8986 74.6583
|
| 24 |
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S 47.8608 40.8987 74.7885
|
| 25 |
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S 47.9466 40.8006 74.8486
|
| 26 |
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S 48.0112 40.6951 74.8384
|
| 27 |
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S 48.1036 40.7023 74.8193
|
| 28 |
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S 48.0850 40.6221 74.8297
|
| 29 |
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S 48.0570 40.6223 74.8551
|
| 30 |
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S 47.9427 40.6030 74.8558
|
| 31 |
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S 47.8628 40.5492 74.8325
|
| 32 |
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S 47.8737 40.4487 74.7636
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| 78 |
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| 80 |
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| 83 |
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| 128 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 155 |
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| 156 |
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|
1uwf_ligand_5_617_dock/MCpath18.xyz
ADDED
|
@@ -0,0 +1,111 @@
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|
| 1 |
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109
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| 2 |
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109
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| 19 |
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| 25 |
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| 32 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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| 90 |
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| 91 |
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|
| 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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| 102 |
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| 103 |
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| 105 |
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| 106 |
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| 110 |
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|
| 111 |
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|
1uwf_ligand_5_617_dock/MCpath19.xyz
ADDED
|
@@ -0,0 +1,54 @@
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| 1 |
+
52
|
| 2 |
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52
|
| 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 47.4316 40.7538 73.8884
|
| 22 |
+
S 47.4191 40.8485 74.1130
|
| 23 |
+
S 47.4582 40.5972 74.3431
|
| 24 |
+
S 47.6093 40.4525 74.5620
|
| 25 |
+
S 47.6761 40.4009 74.6760
|
| 26 |
+
S 47.6327 40.3131 74.8445
|
| 27 |
+
S 47.7240 40.1041 74.9906
|
| 28 |
+
S 47.9559 40.0783 75.1448
|
| 29 |
+
S 48.1836 40.2415 75.2906
|
| 30 |
+
S 48.2092 40.4238 75.3990
|
| 31 |
+
S 48.2159 40.3950 75.5379
|
| 32 |
+
S 48.2251 40.2542 75.4977
|
| 33 |
+
S 48.4102 40.1405 75.4297
|
| 34 |
+
S 48.6973 40.0572 75.4518
|
| 35 |
+
S 48.7941 40.1026 75.5256
|
| 36 |
+
S 48.7106 40.1757 75.6216
|
| 37 |
+
S 48.5786 40.3478 75.7945
|
| 38 |
+
S 48.5523 40.5424 76.0655
|
| 39 |
+
S 48.4905 40.6266 76.3187
|
| 40 |
+
S 48.4260 40.6417 76.5834
|
| 41 |
+
S 48.4165 40.6880 76.8043
|
| 42 |
+
S 48.5443 40.7296 76.9818
|
| 43 |
+
S 48.6999 40.7241 77.0231
|
| 44 |
+
S 48.7429 40.6707 76.9930
|
| 45 |
+
S 48.5115 40.6020 76.9894
|
| 46 |
+
S 48.3812 40.5948 76.9324
|
| 47 |
+
S 48.3208 40.5783 76.8825
|
| 48 |
+
S 48.3472 40.5617 76.8796
|
| 49 |
+
S 48.5056 40.5937 76.9933
|
| 50 |
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S 48.5894 40.5689 77.1698
|
| 51 |
+
S 48.6919 40.5906 77.2918
|
| 52 |
+
S 48.6316 40.6121 77.4032
|
| 53 |
+
S 48.6223 40.6176 77.4388
|
| 54 |
+
S 48.5766 40.5585 77.5899
|
1uwf_ligand_5_617_dock/MCpath2.xyz
ADDED
|
@@ -0,0 +1,77 @@
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| 1 |
+
75
|
| 2 |
+
75
|
| 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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S 47.7712 41.2224 73.5956
|
| 15 |
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S 47.8670 41.2236 73.7880
|
| 16 |
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S 48.1215 41.2376 73.9975
|
| 17 |
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S 48.3316 41.2243 74.1221
|
| 18 |
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S 48.4066 41.2550 74.1912
|
| 19 |
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S 48.4757 41.2526 74.2180
|
| 20 |
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S 48.4622 41.3751 74.2309
|
| 21 |
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S 48.4480 41.3532 74.1556
|
| 22 |
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S 48.4158 41.3126 74.0938
|
| 23 |
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S 48.4206 41.3948 74.0346
|
| 24 |
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S 48.4911 41.5641 74.1309
|
| 25 |
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S 48.5986 41.6112 74.2519
|
| 26 |
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|
| 27 |
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S 48.7147 41.4865 74.5215
|
| 28 |
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S 48.6745 41.3919 74.5962
|
| 29 |
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S 48.6562 41.2669 74.7095
|
| 30 |
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S 48.5843 41.2217 74.7661
|
| 31 |
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S 48.5088 41.2693 74.7744
|
| 32 |
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S 48.4334 41.2929 74.8833
|
| 33 |
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S 48.4553 41.1355 75.0263
|
| 34 |
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S 48.4401 40.8619 75.0951
|
| 35 |
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S 48.4522 40.6047 75.2355
|
| 36 |
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S 48.5370 40.4306 75.4272
|
| 37 |
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S 48.5624 40.2279 75.7456
|
| 38 |
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S 48.6570 40.1651 75.9547
|
| 39 |
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S 48.7812 40.1260 76.1775
|
| 40 |
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S 48.9553 40.0510 76.1188
|
| 41 |
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S 49.1306 40.0786 76.0150
|
| 42 |
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S 49.2535 40.0754 75.9681
|
| 43 |
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S 49.2305 40.0707 75.9711
|
| 44 |
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S 49.1354 40.0280 75.8635
|
| 45 |
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S 49.1206 40.0852 75.6902
|
| 46 |
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S 49.0456 40.2550 75.5301
|
| 47 |
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S 49.0850 40.4388 75.2331
|
| 48 |
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S 49.2525 40.4972 74.8636
|
| 49 |
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S 49.5936 40.5193 74.7777
|
| 50 |
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S 49.8336 40.4631 74.8251
|
| 51 |
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S 49.9658 40.3941 74.8885
|
| 52 |
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S 50.1405 40.3667 74.9399
|
| 53 |
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S 50.3025 40.4216 74.9364
|
| 54 |
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S 50.3432 40.6845 74.9500
|
| 55 |
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|
| 56 |
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S 50.4685 40.8458 74.9638
|
| 57 |
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S 50.5560 40.9438 74.9913
|
| 58 |
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S 50.5317 41.0643 75.0260
|
| 59 |
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S 50.4609 41.1975 75.0308
|
| 60 |
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S 50.4976 41.4211 75.1176
|
| 61 |
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S 50.3577 41.4730 75.1571
|
| 62 |
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S 50.2481 41.4559 75.1607
|
| 63 |
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S 50.1916 41.5733 75.2490
|
| 64 |
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S 50.2630 41.6401 75.2810
|
| 65 |
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S 50.4196 41.6105 75.2897
|
| 66 |
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S 50.5571 41.6117 75.2850
|
| 67 |
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S 50.6239 41.5474 75.3326
|
| 68 |
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S 50.6410 41.5366 75.4025
|
| 69 |
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S 50.6520 41.5765 75.5868
|
| 70 |
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S 50.4479 41.6586 75.7984
|
| 71 |
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S 50.2551 41.6458 76.0653
|
| 72 |
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S 50.2234 41.6186 76.3603
|
| 73 |
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|
| 74 |
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S 50.2764 41.7927 77.0743
|
| 75 |
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S 50.2793 41.8541 77.3015
|
| 76 |
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S 50.4354 41.8180 77.4321
|
| 77 |
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S 50.5187 41.7288 77.5991
|
1uwf_ligand_5_617_dock/MCpath20.xyz
ADDED
|
@@ -0,0 +1,64 @@
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| 1 |
+
62
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| 2 |
+
62
|
| 3 |
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|
| 4 |
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S 47.4655 40.9130 73.8647
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| 5 |
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S 47.5149 40.9385 73.9346
|
| 6 |
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S 47.6681 40.9259 74.0133
|
| 7 |
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S 47.7169 40.8946 74.1593
|
| 8 |
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S 47.6559 40.9146 74.2225
|
| 9 |
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S 47.5961 41.0205 74.2084
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| 10 |
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S 47.5443 41.1096 74.0611
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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 47.7804 40.1711 75.6407
|
| 30 |
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S 47.7668 40.3031 75.5375
|
| 31 |
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S 47.6699 40.4351 75.5193
|
| 32 |
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S 47.5577 40.4282 75.6351
|
| 33 |
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S 47.5075 40.2901 75.6411
|
| 34 |
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S 47.5883 40.2862 75.6545
|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 47.1393 40.3723 75.8617
|
| 39 |
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S 47.0908 40.3653 75.9286
|
| 40 |
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S 47.1321 40.5018 75.9530
|
| 41 |
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S 47.3721 40.7293 76.0704
|
| 42 |
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S 47.5469 40.7509 76.1607
|
| 43 |
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S 47.5377 40.7407 76.1970
|
| 44 |
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S 47.4899 40.7047 76.2046
|
| 45 |
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S 47.4362 40.5620 76.2991
|
| 46 |
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S 47.3696 40.3550 76.4051
|
| 47 |
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S 47.3549 40.1347 76.3998
|
| 48 |
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S 47.4162 40.1288 76.3802
|
| 49 |
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S 47.4603 40.2537 76.3847
|
| 50 |
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S 47.5360 40.3781 76.3636
|
| 51 |
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S 47.5583 40.3488 76.3432
|
| 52 |
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S 47.5685 40.4360 76.3441
|
| 53 |
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S 47.6119 40.5486 76.4022
|
| 54 |
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S 47.6171 40.5324 76.6450
|
| 55 |
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S 47.5364 40.4861 76.6876
|
| 56 |
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S 47.4556 40.3634 76.6856
|
| 57 |
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S 47.3209 40.1689 76.6745
|
| 58 |
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S 47.2995 40.1606 76.6910
|
| 59 |
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S 47.2402 40.2369 76.8219
|
| 60 |
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S 47.2428 40.2133 77.0882
|
| 61 |
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S 47.2759 40.1580 77.4468
|
| 62 |
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S 47.4166 40.1400 77.6472
|
| 63 |
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S 47.5917 40.1511 77.5287
|
| 64 |
+
S 47.6229 40.2217 77.5668
|
1uwf_ligand_5_617_dock/MCpath21.xyz
ADDED
|
@@ -0,0 +1,78 @@
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|
| 1 |
+
76
|
| 2 |
+
76
|
| 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 47.6075 40.9101 73.9488
|
| 10 |
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S 47.7340 40.7257 73.9847
|
| 11 |
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S 47.8167 40.6792 74.0331
|
| 12 |
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S 47.8694 40.6420 74.0709
|
| 13 |
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S 47.8732 40.6363 74.0504
|
| 14 |
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S 47.7714 40.6193 73.9432
|
| 15 |
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S 47.6021 40.6927 73.8488
|
| 16 |
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|
| 17 |
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S 47.3577 40.7329 73.8901
|
| 18 |
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S 47.2594 40.7804 73.9571
|
| 19 |
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S 47.2074 40.8626 74.1077
|
| 20 |
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S 47.2055 40.8134 74.1602
|
| 21 |
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S 47.3382 40.7221 74.2219
|
| 22 |
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S 47.4977 40.5518 74.3786
|
| 23 |
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S 47.5994 40.3705 74.6178
|
| 24 |
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S 47.6707 40.2659 74.8468
|
| 25 |
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S 47.6255 40.1569 74.9779
|
| 26 |
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S 47.4975 40.1325 74.9972
|
| 27 |
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S 47.5092 40.1653 75.0469
|
| 28 |
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S 47.5270 40.1370 75.1389
|
| 29 |
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S 47.4441 40.0924 75.2994
|
| 30 |
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S 47.4296 40.0806 75.5083
|
| 31 |
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S 47.5081 40.0565 75.7282
|
| 32 |
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S 47.6397 40.0381 75.8150
|
| 33 |
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S 47.6466 40.1563 75.7702
|
| 34 |
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S 47.5636 40.3062 75.6781
|
| 35 |
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S 47.4751 40.3880 75.6181
|
| 36 |
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S 47.4537 40.3572 75.7107
|
| 37 |
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S 47.5436 40.3349 75.8325
|
| 38 |
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S 47.6957 40.3326 75.8549
|
| 39 |
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S 47.7426 40.2631 75.9412
|
| 40 |
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S 47.6917 40.2629 76.1283
|
| 41 |
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S 47.7131 40.4014 76.3230
|
| 42 |
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S 47.7092 40.5717 76.5567
|
| 43 |
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S 47.6333 40.6283 76.6102
|
| 44 |
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S 47.5455 40.6069 76.5419
|
| 45 |
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S 47.4534 40.6174 76.5447
|
| 46 |
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S 47.3688 40.6807 76.6432
|
| 47 |
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S 47.2927 40.6942 76.8081
|
| 48 |
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S 47.3018 40.6808 77.0438
|
| 49 |
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S 47.4532 40.7015 77.2414
|
| 50 |
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S 47.5422 40.7787 77.4775
|
| 51 |
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S 47.5689 40.7305 77.6048
|
| 52 |
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S 47.6109 40.7252 77.5064
|
| 53 |
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S 47.6159 40.7144 77.5131
|
| 54 |
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S 47.5944 40.8016 77.6280
|
| 55 |
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S 47.5865 40.9228 77.5023
|
| 56 |
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S 47.5647 41.1291 77.4075
|
| 57 |
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S 47.6468 41.4816 77.4634
|
| 58 |
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S 47.8259 41.7349 77.4818
|
| 59 |
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S 48.1645 41.9285 77.5155
|
| 60 |
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S 48.5478 42.0187 77.5837
|
| 61 |
+
S 48.6271 42.0313 77.4801
|
| 62 |
+
S 48.6244 41.9717 77.2593
|
| 63 |
+
S 48.7998 42.0627 76.9872
|
| 64 |
+
S 49.0356 42.1775 76.6750
|
| 65 |
+
S 49.1063 42.2678 76.5300
|
| 66 |
+
S 49.0612 42.2993 76.4257
|
| 67 |
+
S 49.0512 42.4063 76.4737
|
| 68 |
+
S 49.0911 42.4525 76.6047
|
| 69 |
+
S 49.0943 42.4702 76.8132
|
| 70 |
+
S 48.9680 42.5086 76.9767
|
| 71 |
+
S 48.9537 42.4958 77.1271
|
| 72 |
+
S 49.0401 42.4324 77.1809
|
| 73 |
+
S 49.1453 42.2956 77.2834
|
| 74 |
+
S 49.3996 42.1914 77.3946
|
| 75 |
+
S 49.5169 42.2007 77.4345
|
| 76 |
+
S 49.5562 42.1479 77.4467
|
| 77 |
+
S 49.5627 42.1341 77.4932
|
| 78 |
+
S 49.5347 42.2272 77.5529
|
1uwf_ligand_5_617_dock/MCpath22.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
+
S 47.2605 41.1947 73.6774
|
| 4 |
+
S 47.3089 41.2107 73.6488
|
| 5 |
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S 47.3736 41.2164 73.6024
|
| 6 |
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S 47.3901 41.2640 73.6075
|
| 7 |
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S 47.4659 41.3044 73.5592
|
| 8 |
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S 47.4698 41.3051 73.5527
|
| 9 |
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S 47.4238 41.3066 73.5162
|
| 10 |
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S 47.3371 41.2218 73.4261
|
| 11 |
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S 47.2233 41.1641 73.3938
|
| 12 |
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S 47.1527 41.1228 73.3877
|
| 13 |
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S 47.0843 41.2190 73.5574
|
| 14 |
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S 47.0829 41.2998 73.7655
|
| 15 |
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S 47.2081 41.2285 74.0631
|
| 16 |
+
S 47.3710 41.0746 74.2315
|
| 17 |
+
S 47.5434 40.9158 74.3913
|
| 18 |
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S 47.7441 40.8532 74.5178
|
| 19 |
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S 47.8283 40.7964 74.6205
|
| 20 |
+
S 47.8376 40.6048 74.6147
|
| 21 |
+
S 47.9603 40.5428 74.4569
|
| 22 |
+
S 48.1975 40.5201 74.3157
|
| 23 |
+
S 48.2836 40.4731 74.2698
|
| 24 |
+
S 48.3769 40.4397 74.2847
|
| 25 |
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S 48.5523 40.3635 74.3484
|
| 26 |
+
S 48.6756 40.3420 74.4681
|
| 27 |
+
S 48.8231 40.3665 74.5174
|
| 28 |
+
S 49.0110 40.4611 74.3622
|
| 29 |
+
S 49.1952 40.4386 74.1775
|
| 30 |
+
S 49.2125 40.3881 74.1068
|
| 31 |
+
S 49.2535 40.3984 74.1291
|
| 32 |
+
S 49.2045 40.4511 74.2048
|
| 33 |
+
S 49.1184 40.5528 74.1623
|
| 34 |
+
S 49.0696 40.5793 74.1120
|
| 35 |
+
S 49.2031 40.5957 74.1686
|
| 36 |
+
S 49.4381 40.4638 74.2950
|
| 37 |
+
S 49.4861 40.3361 74.4382
|
| 38 |
+
S 49.4936 40.2215 74.5486
|
| 39 |
+
S 49.4848 40.0487 74.7167
|
| 40 |
+
S 49.3797 40.0396 75.0183
|
| 41 |
+
S 49.3400 40.0416 75.1955
|
| 42 |
+
S 49.3177 40.0220 75.3115
|
| 43 |
+
S 49.2997 40.0663 75.2869
|
| 44 |
+
S 49.4086 40.1491 75.2602
|
| 45 |
+
S 49.5147 40.1716 75.3302
|
| 46 |
+
S 49.6034 40.1771 75.5122
|
| 47 |
+
S 49.5910 40.1444 75.7615
|
| 48 |
+
S 49.4785 40.0959 75.8294
|
| 49 |
+
S 49.4135 40.1507 75.8291
|
| 50 |
+
S 49.2762 40.2065 75.8134
|
| 51 |
+
S 49.0591 40.2451 75.7039
|
| 52 |
+
S 49.0281 40.2167 75.7400
|
| 53 |
+
S 48.9618 40.1859 75.9470
|
| 54 |
+
S 48.9410 40.1658 76.2133
|
| 55 |
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S 48.9348 40.1402 76.4898
|
| 56 |
+
S 49.0469 40.2439 76.6981
|
| 57 |
+
S 49.0082 40.3089 76.7888
|
| 58 |
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S 48.9335 40.4249 76.8643
|
| 59 |
+
S 48.9399 40.5594 76.8285
|
| 60 |
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S 48.8695 40.7125 76.8008
|
| 61 |
+
S 48.8788 40.7903 76.8853
|
| 62 |
+
S 48.8846 40.7885 77.0276
|
| 63 |
+
S 48.9497 40.9970 77.1695
|
| 64 |
+
S 48.9484 41.1378 77.2205
|
| 65 |
+
S 48.8469 41.1602 77.1900
|
| 66 |
+
S 48.8062 41.2513 77.1940
|
| 67 |
+
S 48.6439 41.3124 77.2709
|
| 68 |
+
S 48.4744 41.3953 77.2308
|
| 69 |
+
S 48.2762 41.4043 77.1998
|
| 70 |
+
S 48.0241 41.4135 77.1998
|
| 71 |
+
S 47.8574 41.4316 77.1243
|
| 72 |
+
S 47.6491 41.5623 77.1073
|
| 73 |
+
S 47.3802 41.7059 77.1937
|
| 74 |
+
S 47.1605 41.8263 77.2040
|
| 75 |
+
S 47.0102 42.0398 77.1514
|
| 76 |
+
S 46.8847 42.2855 77.1276
|
| 77 |
+
S 46.7780 42.4621 77.1648
|
1uwf_ligand_5_617_dock/MCpath23.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 1 |
+
60
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| 2 |
+
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| 3 |
+
S 47.6154 40.9325 73.8444
|
| 4 |
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S 47.6250 40.9711 73.7900
|
| 5 |
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S 47.6046 41.0434 73.8385
|
| 6 |
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S 47.5678 41.1127 73.9241
|
| 7 |
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S 47.4708 41.1330 73.9884
|
| 8 |
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S 47.4181 41.0687 74.0078
|
| 9 |
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S 47.5367 40.9861 73.9465
|
| 10 |
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S 47.6759 41.0007 73.9638
|
| 11 |
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S 47.7051 41.0741 74.1311
|
| 12 |
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S 47.6387 41.0598 74.1727
|
| 13 |
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S 47.4697 40.9516 74.1189
|
| 14 |
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S 47.4563 40.7907 74.0372
|
| 15 |
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S 47.5824 40.6969 74.0894
|
| 16 |
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S 47.7426 40.7610 74.1712
|
| 17 |
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S 47.6730 40.7368 74.2225
|
| 18 |
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S 47.6735 40.5923 74.2028
|
| 19 |
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S 47.6337 40.4560 74.2094
|
| 20 |
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S 47.5813 40.3270 74.2662
|
| 21 |
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S 47.6397 40.3032 74.3747
|
| 22 |
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S 47.6008 40.3194 74.5117
|
| 23 |
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S 47.5377 40.3774 74.6021
|
| 24 |
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S 47.4570 40.4260 74.6651
|
| 25 |
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S 47.5083 40.5080 74.7962
|
| 26 |
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S 47.6063 40.5319 74.9600
|
| 27 |
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S 47.6978 40.3945 75.0636
|
| 28 |
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S 47.7677 40.2352 75.2197
|
| 29 |
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S 47.7849 40.1336 75.3637
|
| 30 |
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S 47.7758 40.1596 75.4366
|
| 31 |
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S 47.7535 40.1670 75.6606
|
| 32 |
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S 47.7667 40.1171 75.8192
|
| 33 |
+
S 47.7877 40.1675 75.8927
|
| 34 |
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S 47.9113 40.2069 75.8400
|
| 35 |
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S 48.1071 40.1007 75.7225
|
| 36 |
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S 48.2305 40.1366 75.5716
|
| 37 |
+
S 48.4212 40.1568 75.5020
|
| 38 |
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S 48.5607 40.1079 75.5418
|
| 39 |
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S 48.6592 40.1735 75.6135
|
| 40 |
+
S 48.6184 40.2383 75.6548
|
| 41 |
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S 48.5851 40.2610 75.7685
|
| 42 |
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S 48.5994 40.3737 75.8871
|
| 43 |
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S 48.6083 40.3158 76.0358
|
| 44 |
+
S 48.6395 40.4071 76.2083
|
| 45 |
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S 48.7226 40.6261 76.3812
|
| 46 |
+
S 48.8138 41.0017 76.5111
|
| 47 |
+
S 48.9004 41.1518 76.4723
|
| 48 |
+
S 48.9012 41.1853 76.3054
|
| 49 |
+
S 48.9247 41.2052 76.1711
|
| 50 |
+
S 49.0271 41.2678 76.1443
|
| 51 |
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S 49.2397 41.3163 76.1311
|
| 52 |
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S 49.4004 41.2573 76.0935
|
| 53 |
+
S 49.2851 41.0986 76.1499
|
| 54 |
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S 49.2016 41.0574 76.1785
|
| 55 |
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S 49.2629 41.2299 76.3438
|
| 56 |
+
S 49.2573 41.3366 76.5690
|
| 57 |
+
S 49.0892 41.3826 76.7215
|
| 58 |
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S 48.9899 41.3494 76.9866
|
| 59 |
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S 48.8484 41.3026 77.1297
|
| 60 |
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S 48.7931 41.1657 77.3022
|
| 61 |
+
S 48.7825 41.0845 77.4774
|
| 62 |
+
S 48.8298 41.0582 77.5973
|
1uwf_ligand_5_617_dock/MCpath24.xyz
ADDED
|
@@ -0,0 +1,58 @@
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|
| 1 |
+
56
|
| 2 |
+
56
|
| 3 |
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|
| 4 |
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S 47.7168 41.0126 73.7483
|
| 5 |
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S 47.7783 40.9405 73.8153
|
| 6 |
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S 47.7226 40.9479 74.0188
|
| 7 |
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S 47.6238 40.8788 74.2078
|
| 8 |
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S 47.5271 40.7917 74.1858
|
| 9 |
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S 47.5249 40.6841 74.0770
|
| 10 |
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S 47.6059 40.7338 74.0244
|
| 11 |
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S 47.5760 40.7908 73.9837
|
| 12 |
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S 47.5133 40.7688 74.0461
|
| 13 |
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S 47.5749 40.7306 74.1188
|
| 14 |
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S 47.7255 40.7029 74.2128
|
| 15 |
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S 47.9221 40.5368 74.2574
|
| 16 |
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S 48.0565 40.4420 74.3056
|
| 17 |
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S 48.1188 40.3210 74.4478
|
| 18 |
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S 48.2250 40.1167 74.5616
|
| 19 |
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S 48.3635 39.9828 74.6238
|
| 20 |
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S 48.3950 39.9714 74.6935
|
| 21 |
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S 48.3936 39.9523 74.9094
|
| 22 |
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S 48.4468 39.9054 75.2302
|
| 23 |
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S 48.4836 39.8952 75.3922
|
| 24 |
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S 48.4481 40.0143 75.4285
|
| 25 |
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S 48.2816 40.0905 75.4644
|
| 26 |
+
S 48.1861 40.0708 75.6203
|
| 27 |
+
S 48.1016 40.0117 75.6270
|
| 28 |
+
S 48.1100 40.0005 75.5736
|
| 29 |
+
S 48.1565 40.0800 75.4911
|
| 30 |
+
S 48.2817 40.2178 75.4049
|
| 31 |
+
S 48.4429 40.3435 75.4545
|
| 32 |
+
S 48.6252 40.4496 75.5362
|
| 33 |
+
S 48.7596 40.4652 75.6001
|
| 34 |
+
S 48.9010 40.4085 75.6014
|
| 35 |
+
S 48.9446 40.2186 75.5955
|
| 36 |
+
S 48.8645 40.1567 75.6511
|
| 37 |
+
S 48.7021 40.2547 75.6983
|
| 38 |
+
S 48.5913 40.3505 75.8679
|
| 39 |
+
S 48.5465 40.4151 76.0745
|
| 40 |
+
S 48.4002 40.5076 76.3071
|
| 41 |
+
S 48.1991 40.5142 76.6210
|
| 42 |
+
S 48.1030 40.4468 76.7367
|
| 43 |
+
S 47.9295 40.3155 76.7189
|
| 44 |
+
S 47.8106 40.2645 76.6026
|
| 45 |
+
S 47.8162 40.2023 76.5662
|
| 46 |
+
S 47.7551 40.1885 76.7388
|
| 47 |
+
S 47.6913 40.1504 76.7968
|
| 48 |
+
S 47.6251 40.0453 76.7433
|
| 49 |
+
S 47.5066 39.9954 76.6400
|
| 50 |
+
S 47.4357 40.0324 76.6064
|
| 51 |
+
S 47.4428 40.1209 76.6384
|
| 52 |
+
S 47.2804 40.1575 76.7435
|
| 53 |
+
S 47.1502 40.1196 76.7505
|
| 54 |
+
S 47.1142 40.1961 76.8094
|
| 55 |
+
S 47.1125 40.2353 77.0377
|
| 56 |
+
S 47.2169 40.2551 77.1879
|
| 57 |
+
S 47.2784 40.2897 77.3525
|
| 58 |
+
S 47.2614 40.3043 77.5512
|
1uwf_ligand_5_617_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,98 @@
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|
| 1 |
+
96
|
| 2 |
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96
|
| 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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| 13 |
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| 14 |
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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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S 47.5981 40.4710 75.0729
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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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S 50.4868 40.2671 75.4661
|
| 67 |
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S 50.3757 40.3120 75.4342
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| 68 |
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S 50.4016 40.3479 75.3632
|
| 69 |
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S 50.5593 40.2722 75.2279
|
| 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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S 50.7828 40.3484 75.5805
|
| 81 |
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S 50.9682 40.3926 75.5384
|
| 82 |
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S 51.2434 40.4823 75.5051
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| 83 |
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S 51.4182 40.4737 75.4429
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| 84 |
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S 51.5458 40.4347 75.3607
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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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|
1uwf_ligand_5_617_dock/MCpath26.xyz
ADDED
|
@@ -0,0 +1,132 @@
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| 1 |
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130
|
| 2 |
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130
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| 3 |
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| 4 |
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| 8 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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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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| 44 |
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| 47 |
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| 48 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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|
| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 50.8559 40.2839 75.8344
|
| 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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S 51.2309 40.6989 76.7704
|
| 87 |
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S 51.2358 40.6825 76.8498
|
| 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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| 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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| 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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|
1uwf_ligand_5_617_dock/MCpath27.xyz
ADDED
|
@@ -0,0 +1,61 @@
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| 1 |
+
59
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59
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| 3 |
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|
| 4 |
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|
| 12 |
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| 14 |
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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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|
1uwf_ligand_5_617_dock/MCpath28.xyz
ADDED
|
@@ -0,0 +1,80 @@
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| 1 |
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78
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78
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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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| 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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| 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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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 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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|
1uwf_ligand_5_617_dock/MCpath29.xyz
ADDED
|
@@ -0,0 +1,108 @@
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| 1 |
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106
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106
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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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| 39 |
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| 40 |
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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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| 53 |
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| 68 |
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| 71 |
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| 72 |
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| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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S 50.5795 41.7001 77.4916
|
| 91 |
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|
| 92 |
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|
| 93 |
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S 50.6536 41.2448 77.3053
|
| 94 |
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S 50.7619 41.1889 77.3590
|
| 95 |
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S 50.8827 41.2817 77.4706
|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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|
| 103 |
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|
| 104 |
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|
| 105 |
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S 51.6436 41.3069 77.2766
|
| 106 |
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S 51.6696 41.5049 77.2882
|
| 107 |
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S 51.6743 41.6719 77.5037
|
| 108 |
+
S 51.7154 41.7746 77.7076
|
1uwf_ligand_5_617_dock/MCpath3.xyz
ADDED
|
@@ -0,0 +1,68 @@
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|
|
|
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|
|
| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
+
S 47.9028 40.9017 73.5707
|
| 4 |
+
S 47.7747 40.8864 73.5781
|
| 5 |
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S 47.5541 40.8898 73.5078
|
| 6 |
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S 47.3730 40.9630 73.4413
|
| 7 |
+
S 47.3552 41.1213 73.3686
|
| 8 |
+
S 47.4379 41.1917 73.2708
|
| 9 |
+
S 47.5858 41.2223 73.2354
|
| 10 |
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S 47.7341 41.2223 73.3380
|
| 11 |
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S 47.8545 41.1975 73.3405
|
| 12 |
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S 48.0359 41.2574 73.4151
|
| 13 |
+
S 48.1633 41.3393 73.5683
|
| 14 |
+
S 48.2817 41.4340 73.6923
|
| 15 |
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S 48.3433 41.3733 73.8392
|
| 16 |
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S 48.3541 41.4091 73.9809
|
| 17 |
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S 48.2232 41.4637 74.0945
|
| 18 |
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S 48.2171 41.4651 74.0933
|
| 19 |
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S 48.1978 41.3406 74.0831
|
| 20 |
+
S 48.2303 41.3328 74.1570
|
| 21 |
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S 48.4033 41.3678 74.3309
|
| 22 |
+
S 48.6424 41.4099 74.4049
|
| 23 |
+
S 48.8183 41.4406 74.4265
|
| 24 |
+
S 48.8513 41.3771 74.3744
|
| 25 |
+
S 48.9744 41.3981 74.2140
|
| 26 |
+
S 49.1665 41.4691 74.1064
|
| 27 |
+
S 49.3134 41.5282 74.0140
|
| 28 |
+
S 49.3660 41.4701 74.0807
|
| 29 |
+
S 49.5121 41.3437 74.1031
|
| 30 |
+
S 49.5217 41.2720 74.0278
|
| 31 |
+
S 49.6085 41.2610 74.1862
|
| 32 |
+
S 49.6041 41.1943 74.3933
|
| 33 |
+
S 49.6765 41.1759 74.5533
|
| 34 |
+
S 49.7859 41.0791 74.5418
|
| 35 |
+
S 49.8388 41.1398 74.3894
|
| 36 |
+
S 49.7498 41.2746 74.1273
|
| 37 |
+
S 49.6349 41.3185 73.9335
|
| 38 |
+
S 49.5121 41.3006 73.8763
|
| 39 |
+
S 49.3916 41.2158 73.8606
|
| 40 |
+
S 49.4283 41.1590 73.8737
|
| 41 |
+
S 49.4075 41.0461 73.9494
|
| 42 |
+
S 49.4864 40.9110 74.0675
|
| 43 |
+
S 49.6199 40.9044 74.2917
|
| 44 |
+
S 49.5158 40.9979 74.4579
|
| 45 |
+
S 49.5083 41.1748 74.5840
|
| 46 |
+
S 49.5253 41.5277 74.8575
|
| 47 |
+
S 49.5205 41.7678 75.1825
|
| 48 |
+
S 49.6222 41.8984 75.6549
|
| 49 |
+
S 49.6661 41.9175 75.9193
|
| 50 |
+
S 49.6290 41.8737 75.9237
|
| 51 |
+
S 49.4963 41.8478 75.8382
|
| 52 |
+
S 49.2480 41.6464 75.7983
|
| 53 |
+
S 49.1659 41.4453 75.9290
|
| 54 |
+
S 49.1811 41.3016 76.0475
|
| 55 |
+
S 49.3337 41.3021 76.1969
|
| 56 |
+
S 49.4747 41.4110 76.4659
|
| 57 |
+
S 49.5373 41.5607 76.8001
|
| 58 |
+
S 49.4699 41.6816 76.9481
|
| 59 |
+
S 49.3651 41.7454 77.0450
|
| 60 |
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S 49.1946 41.8019 77.0708
|
| 61 |
+
S 49.0554 41.8097 77.0818
|
| 62 |
+
S 48.8984 41.7473 77.1681
|
| 63 |
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S 48.8135 41.6384 77.2706
|
| 64 |
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S 48.7695 41.6218 77.3275
|
| 65 |
+
S 48.8406 41.6754 77.2748
|
| 66 |
+
S 48.9396 41.6526 77.3112
|
| 67 |
+
S 48.9004 41.6357 77.5014
|
| 68 |
+
S 48.9206 41.6015 77.6498
|
1uwf_ligand_5_617_dock/MCpath30.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 47.5507 40.9710 73.9203
|
| 4 |
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S 47.6042 41.0438 73.8512
|
| 5 |
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S 47.6127 41.1213 73.8315
|
| 6 |
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|
| 7 |
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S 47.4635 41.0729 73.8835
|
| 8 |
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S 47.4560 41.0065 73.9693
|
| 9 |
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S 47.4682 40.8815 74.0914
|
| 10 |
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|
| 11 |
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S 47.5214 40.8363 74.0840
|
| 12 |
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S 47.5499 40.9129 74.2077
|
| 13 |
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S 47.5959 41.0048 74.3380
|
| 14 |
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S 47.5912 40.9767 74.4240
|
| 15 |
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S 47.5217 40.9188 74.2985
|
| 16 |
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S 47.4911 40.9565 74.1882
|
| 17 |
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S 47.4445 41.0458 74.1678
|
| 18 |
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S 47.4368 41.1968 74.2078
|
| 19 |
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S 47.4110 41.3026 74.2367
|
| 20 |
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|
| 21 |
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S 47.4108 41.4098 74.1325
|
| 22 |
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S 47.4134 41.4200 74.1611
|
| 23 |
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S 47.5130 41.4332 74.1913
|
| 24 |
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S 47.6514 41.3653 74.2584
|
| 25 |
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S 47.7503 41.3545 74.2716
|
| 26 |
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S 47.8916 41.3606 74.2296
|
| 27 |
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S 48.1396 41.2422 74.2847
|
| 28 |
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|
| 29 |
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S 48.7375 41.0593 74.3345
|
| 30 |
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|
| 31 |
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|
| 32 |
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S 49.1704 40.7109 74.1494
|
| 33 |
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|
| 34 |
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S 49.2823 40.6751 74.0307
|
| 35 |
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S 49.2997 40.5937 74.1604
|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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S 49.4854 39.7659 75.2196
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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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S 49.7712 40.2051 75.5947
|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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S 50.5190 40.7232 75.3597
|
| 62 |
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S 50.6038 40.7132 75.4881
|
| 63 |
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S 50.6406 40.8127 75.5896
|
| 64 |
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S 50.5654 40.8626 75.7174
|
| 65 |
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S 50.5131 40.8972 75.8286
|
| 66 |
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S 50.5957 41.0941 75.8161
|
| 67 |
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S 50.7042 41.3568 75.6752
|
| 68 |
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S 50.7478 41.4678 75.4345
|
| 69 |
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S 50.7002 41.3735 75.1157
|
| 70 |
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S 50.6729 41.3668 74.8852
|
| 71 |
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|
| 72 |
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S 50.6697 41.5046 74.6400
|
| 73 |
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S 50.4395 41.7564 74.6812
|
| 74 |
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S 50.1625 41.8674 74.6704
|
| 75 |
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S 49.9686 41.8824 74.6975
|
| 76 |
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S 49.9016 41.9332 74.6945
|
| 77 |
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S 49.8166 41.9247 74.7239
|
| 78 |
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S 49.7199 41.9881 74.7858
|
| 79 |
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S 49.7202 42.0964 74.8440
|
| 80 |
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S 49.7157 42.2927 74.9754
|
| 81 |
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S 49.7964 42.4411 75.1853
|
| 82 |
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S 49.9763 42.5106 75.2613
|
| 83 |
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S 50.1573 42.5895 75.1485
|
| 84 |
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S 50.3264 42.6869 75.1682
|
| 85 |
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S 50.4335 42.7962 75.2942
|
| 86 |
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S 50.5593 42.8455 75.3641
|
| 87 |
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S 50.5068 42.7638 75.4238
|
| 88 |
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S 50.4945 42.7055 75.4822
|
| 89 |
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S 50.5346 42.6990 75.5025
|
| 90 |
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S 50.5840 42.6646 75.4692
|
| 91 |
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S 50.6173 42.6257 75.4550
|
| 92 |
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S 50.6000 42.5390 75.5373
|
| 93 |
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S 50.4916 42.4634 75.6688
|
| 94 |
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S 50.3646 42.4034 75.9104
|
| 95 |
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S 50.3250 42.4025 76.2494
|
| 96 |
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S 50.3257 42.4389 76.6239
|
| 97 |
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S 50.2402 42.4363 76.7915
|
| 98 |
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S 50.1994 42.4336 76.7644
|
| 99 |
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S 50.2379 42.4897 76.6584
|
| 100 |
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S 50.0760 42.4384 76.5986
|
| 101 |
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S 49.9391 42.3508 76.5904
|
| 102 |
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S 49.7835 42.3532 76.7216
|
| 103 |
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S 49.8501 42.4045 76.9257
|
| 104 |
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S 50.0271 42.4187 77.0736
|
| 105 |
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S 50.1375 42.4357 77.1319
|
| 106 |
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S 50.2950 42.3676 77.1626
|
| 107 |
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S 50.5279 42.3925 77.1652
|
| 108 |
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S 50.6119 42.4875 77.2274
|
| 109 |
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S 50.5952 42.4551 77.2988
|
| 110 |
+
S 50.4617 42.3462 77.5760
|
1uwf_ligand_5_617_dock/MCpath31.xyz
ADDED
|
@@ -0,0 +1,88 @@
|
|
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|
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|
| 1 |
+
86
|
| 2 |
+
86
|
| 3 |
+
S 47.6581 40.9960 74.0082
|
| 4 |
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S 47.6549 40.9578 73.9936
|
| 5 |
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S 47.5782 41.0655 74.0354
|
| 6 |
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S 47.5331 41.1145 74.1069
|
| 7 |
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S 47.4159 41.0706 74.1211
|
| 8 |
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|
| 9 |
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|
| 10 |
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S 47.4354 41.2015 73.9317
|
| 11 |
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S 47.6414 41.2968 73.9576
|
| 12 |
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S 47.8815 41.3194 73.9464
|
| 13 |
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S 48.0085 41.3195 73.9837
|
| 14 |
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|
| 15 |
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S 48.2215 41.0953 73.9181
|
| 16 |
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|
| 17 |
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S 48.2524 40.9616 73.7870
|
| 18 |
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S 48.2059 41.0236 73.8732
|
| 19 |
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S 48.2440 41.1948 73.9758
|
| 20 |
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S 48.2084 41.2520 74.0706
|
| 21 |
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S 48.1258 41.2270 74.2273
|
| 22 |
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S 48.1174 41.2058 74.3220
|
| 23 |
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S 48.1632 41.2436 74.4931
|
| 24 |
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S 48.2487 41.2394 74.5551
|
| 25 |
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S 48.3537 41.2882 74.5415
|
| 26 |
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S 48.4234 41.3150 74.5955
|
| 27 |
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S 48.5284 41.3108 74.6356
|
| 28 |
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S 48.5526 41.2082 74.7107
|
| 29 |
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S 48.5665 41.0073 74.7886
|
| 30 |
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S 48.5950 40.8555 74.8469
|
| 31 |
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S 48.5899 40.7385 74.9671
|
| 32 |
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S 48.6894 40.5545 75.2107
|
| 33 |
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S 48.7910 40.4004 75.4189
|
| 34 |
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S 48.9384 40.2134 75.5163
|
| 35 |
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S 49.2498 40.2097 75.5255
|
| 36 |
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S 49.4341 40.2303 75.4986
|
| 37 |
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S 49.5640 40.3903 75.4505
|
| 38 |
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S 49.6730 40.4955 75.2311
|
| 39 |
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S 49.6040 40.4097 75.0730
|
| 40 |
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S 49.5191 40.3175 75.0772
|
| 41 |
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S 49.3919 40.3287 75.2208
|
| 42 |
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S 49.3134 40.2606 75.3516
|
| 43 |
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S 49.3209 40.2621 75.4097
|
| 44 |
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S 49.4006 40.2594 75.5204
|
| 45 |
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S 49.5309 40.1316 75.6246
|
| 46 |
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S 49.6039 40.1213 75.7566
|
| 47 |
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S 49.5761 40.0583 75.8505
|
| 48 |
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S 49.5353 40.1046 75.9737
|
| 49 |
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S 49.4799 40.0746 76.1669
|
| 50 |
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S 49.4520 40.0418 76.3101
|
| 51 |
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S 49.3132 40.1684 76.3859
|
| 52 |
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S 49.2069 40.2380 76.5412
|
| 53 |
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S 49.2261 40.2633 76.6325
|
| 54 |
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S 49.2394 40.1842 76.5811
|
| 55 |
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S 49.2529 40.1081 76.4422
|
| 56 |
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S 49.3159 40.0197 76.3610
|
| 57 |
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S 49.3769 39.8666 76.3220
|
| 58 |
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S 49.4333 39.6299 76.2803
|
| 59 |
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S 49.5854 39.3803 76.2621
|
| 60 |
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|
| 61 |
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S 49.5917 38.8612 76.5727
|
| 62 |
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S 49.4533 38.8022 76.5000
|
| 63 |
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S 49.3197 38.6788 76.3770
|
| 64 |
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S 49.2177 38.5427 76.2535
|
| 65 |
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S 49.0832 38.5381 76.1816
|
| 66 |
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S 49.0571 38.6038 76.1915
|
| 67 |
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S 49.0333 38.7333 76.2222
|
| 68 |
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S 49.0485 38.6561 76.0959
|
| 69 |
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S 49.0546 38.4404 75.9347
|
| 70 |
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S 49.1202 38.5336 75.9735
|
| 71 |
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S 49.0575 38.4840 76.1702
|
| 72 |
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S 49.0601 38.4054 76.3012
|
| 73 |
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S 49.0379 38.3235 76.4538
|
| 74 |
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S 49.0493 38.1961 76.5049
|
| 75 |
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S 49.1237 38.2042 76.5385
|
| 76 |
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S 49.0487 38.2116 76.4106
|
| 77 |
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S 49.1116 38.2124 76.2603
|
| 78 |
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|
| 79 |
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S 49.2241 38.2368 76.4111
|
| 80 |
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S 49.2266 38.1697 76.4869
|
| 81 |
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S 49.2986 38.0360 76.5389
|
| 82 |
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S 49.4140 37.9143 76.6305
|
| 83 |
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S 49.4130 37.9139 76.6707
|
| 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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S 49.5131 38.4130 77.8834
|
1uwf_ligand_5_617_dock/MCpath32.xyz
ADDED
|
@@ -0,0 +1,49 @@
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|
| 1 |
+
47
|
| 2 |
+
47
|
| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 47.8889 40.4569 75.7767
|
| 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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S 49.6611 40.0524 77.2968
|
| 48 |
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|
| 49 |
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S 49.4091 40.2049 77.5705
|
1uwf_ligand_5_617_dock/MCpath33.xyz
ADDED
|
@@ -0,0 +1,113 @@
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|
| 1 |
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111
|
| 2 |
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111
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| 3 |
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| 4 |
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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 47.3430 41.1928 74.2935
|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 47.2062 41.4164 74.3063
|
| 27 |
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S 47.4494 41.5242 74.3518
|
| 28 |
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S 47.5794 41.5227 74.3951
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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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| 47 |
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| 48 |
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| 49 |
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| 50 |
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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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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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|
| 100 |
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|
| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 111 |
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| 112 |
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|
| 113 |
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|
1uwf_ligand_5_617_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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S 47.6841 41.1067 73.4223
|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 48.4124 40.9337 73.4207
|
| 19 |
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S 48.5695 40.9750 73.4370
|
| 20 |
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S 48.6313 41.0469 73.4590
|
| 21 |
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S 48.6939 41.0952 73.4137
|
| 22 |
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S 48.8034 41.1063 73.4392
|
| 23 |
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S 48.8854 41.1011 73.5519
|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 49.0650 40.7438 73.8170
|
| 28 |
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S 49.0640 40.4940 73.8150
|
| 29 |
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|
| 30 |
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S 48.8452 40.1124 74.3141
|
| 31 |
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S 48.8050 40.1130 74.4345
|
| 32 |
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S 48.8487 40.0823 74.5362
|
| 33 |
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S 48.9371 39.9981 74.6328
|
| 34 |
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S 48.8553 39.8626 74.6996
|
| 35 |
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S 48.6728 39.8083 74.9201
|
| 36 |
+
S 48.5574 39.7407 75.1548
|
| 37 |
+
S 48.5193 39.8661 75.2935
|
| 38 |
+
S 48.4245 40.0066 75.4246
|
| 39 |
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S 48.3134 40.1744 75.5442
|
| 40 |
+
S 48.2954 40.2511 75.6704
|
| 41 |
+
S 48.2840 40.2610 75.7111
|
| 42 |
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S 48.2074 40.1773 75.6798
|
| 43 |
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S 48.1439 40.1307 75.7508
|
| 44 |
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S 48.1185 40.0844 75.8104
|
| 45 |
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S 48.2293 40.0780 75.9440
|
| 46 |
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S 48.3416 40.0343 76.0407
|
| 47 |
+
S 48.4262 39.9334 76.0944
|
| 48 |
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S 48.5947 40.0268 76.0923
|
| 49 |
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S 48.6800 40.1598 76.0655
|
| 50 |
+
S 48.5988 40.0984 76.0661
|
| 51 |
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S 48.5406 39.9791 76.0583
|
| 52 |
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S 48.5404 39.9420 76.0334
|
| 53 |
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S 48.4902 40.0142 76.0964
|
| 54 |
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S 48.4836 40.0545 76.2639
|
| 55 |
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S 48.3889 40.1186 76.4378
|
| 56 |
+
S 48.3141 40.1855 76.5459
|
| 57 |
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S 48.2033 40.2255 76.6540
|
| 58 |
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S 48.1604 40.2882 76.6493
|
| 59 |
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S 48.1239 40.2616 76.6745
|
| 60 |
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|
| 61 |
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S 48.0370 40.1065 76.4997
|
| 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 48.8074 40.2704 77.5739
|
1uwf_ligand_5_617_dock/MCpath35.xyz
ADDED
|
@@ -0,0 +1,84 @@
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|
| 1 |
+
82
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| 2 |
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82
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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S 48.1520 41.1517 73.9237
|
| 12 |
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S 47.9974 41.2329 74.0928
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 48.2163 41.2076 73.8799
|
| 18 |
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|
| 19 |
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S 48.3794 41.2980 74.0980
|
| 20 |
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S 48.4427 41.2399 74.2473
|
| 21 |
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S 48.5138 41.1540 74.3873
|
| 22 |
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S 48.6284 41.1102 74.4641
|
| 23 |
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S 48.8036 41.1546 74.5588
|
| 24 |
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S 49.0811 41.1278 74.5074
|
| 25 |
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S 49.4065 41.0617 74.4858
|
| 26 |
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S 49.6935 40.9860 74.3363
|
| 27 |
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S 49.8686 40.8845 74.2603
|
| 28 |
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S 49.8038 40.7682 74.1543
|
| 29 |
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S 49.6341 40.7648 74.1590
|
| 30 |
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S 49.5267 40.6836 74.1568
|
| 31 |
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S 49.4540 40.5370 74.1356
|
| 32 |
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S 49.4069 40.5010 74.0792
|
| 33 |
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S 49.4626 40.5299 74.1138
|
| 34 |
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S 49.5522 40.5211 74.2346
|
| 35 |
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S 49.6126 40.3348 74.4169
|
| 36 |
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S 49.7887 40.2981 74.6529
|
| 37 |
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S 49.8274 40.2198 74.8636
|
| 38 |
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S 49.7740 40.1190 75.0127
|
| 39 |
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|
| 40 |
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S 49.4756 40.1684 75.6121
|
| 41 |
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|
| 42 |
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S 49.3500 40.1596 75.9585
|
| 43 |
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S 49.3353 40.1829 75.9798
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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S 49.3702 40.3240 76.1670
|
| 53 |
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S 49.5214 40.4478 76.1420
|
| 54 |
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S 49.5225 40.5000 76.1406
|
| 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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S 50.4782 40.2389 76.2644
|
| 66 |
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|
| 67 |
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S 50.6292 40.3969 76.3274
|
| 68 |
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S 50.7157 40.4057 76.3678
|
| 69 |
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S 50.8102 40.4458 76.3642
|
| 70 |
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S 50.9383 40.4921 76.3209
|
| 71 |
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S 51.0133 40.5498 76.1599
|
| 72 |
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S 51.0357 40.4858 76.0135
|
| 73 |
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S 51.0751 40.5438 75.8767
|
| 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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S 51.2560 40.7390 77.0996
|
| 83 |
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S 51.2802 40.8471 77.2663
|
| 84 |
+
S 51.4428 40.9000 77.5528
|
1uwf_ligand_5_617_dock/MCpath36.xyz
ADDED
|
@@ -0,0 +1,106 @@
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|
| 1 |
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104
|
| 2 |
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104
|
| 3 |
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| 4 |
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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 47.4007 41.0299 74.6944
|
| 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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| 58 |
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| 60 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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S 49.1046 42.1642 76.9507
|
| 73 |
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S 49.1175 42.1322 76.9462
|
| 74 |
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S 49.1515 42.0860 76.9984
|
| 75 |
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S 49.2178 42.1284 76.9843
|
| 76 |
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S 49.2735 42.1834 76.9860
|
| 77 |
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S 49.4315 42.1462 77.0025
|
| 78 |
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S 49.6018 42.0207 77.0319
|
| 79 |
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S 49.6417 42.0744 76.9824
|
| 80 |
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S 49.6153 42.2943 77.0753
|
| 81 |
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S 49.5928 42.5860 77.1759
|
| 82 |
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|
| 83 |
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S 49.7814 42.9835 77.4235
|
| 84 |
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S 49.7604 42.9972 77.3338
|
| 85 |
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S 49.7712 42.9102 77.1169
|
| 86 |
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S 49.7349 42.7753 76.8710
|
| 87 |
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S 49.6383 42.6997 76.7755
|
| 88 |
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S 49.4936 42.7206 76.7663
|
| 89 |
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S 49.4492 42.8378 76.9486
|
| 90 |
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S 49.3254 43.0276 77.1318
|
| 91 |
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S 49.3284 43.0532 77.1652
|
| 92 |
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S 49.4973 43.0897 77.1678
|
| 93 |
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S 49.5655 43.2714 77.2332
|
| 94 |
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S 49.5798 43.5876 77.3596
|
| 95 |
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S 49.6368 43.8949 77.4453
|
| 96 |
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S 49.6240 44.0530 77.3649
|
| 97 |
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S 49.5854 44.1538 77.1264
|
| 98 |
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|
| 99 |
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S 49.5324 44.3348 76.8256
|
| 100 |
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S 49.5068 44.3986 76.7973
|
| 101 |
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S 49.4892 44.4796 76.7954
|
| 102 |
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S 49.5909 44.5871 76.8358
|
| 103 |
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S 49.6226 44.8035 76.8831
|
| 104 |
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S 49.6197 44.9946 76.8239
|
| 105 |
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S 49.6800 45.1423 76.7543
|
| 106 |
+
S 49.7535 45.1901 76.7694
|
1uwf_ligand_5_617_dock/MCpath37.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
|
|
|
|
|
|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
+
S 47.3859 41.3070 73.4155
|
| 4 |
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S 47.4489 41.1619 73.4946
|
| 5 |
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S 47.5182 41.0790 73.5722
|
| 6 |
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|
| 7 |
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S 47.5333 41.0081 73.6009
|
| 8 |
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S 47.5334 41.1440 73.5582
|
| 9 |
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S 47.4314 41.1873 73.5394
|
| 10 |
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S 47.4000 41.2736 73.5034
|
| 11 |
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S 47.3826 41.3877 73.4931
|
| 12 |
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S 47.3483 41.4269 73.4403
|
| 13 |
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S 47.3888 41.4031 73.3637
|
| 14 |
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S 47.4605 41.3206 73.3241
|
| 15 |
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S 47.4882 41.3206 73.3390
|
| 16 |
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S 47.5510 41.3241 73.4384
|
| 17 |
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S 47.6162 41.3229 73.5349
|
| 18 |
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S 47.6644 41.3471 73.6227
|
| 19 |
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S 47.4901 41.3593 73.7849
|
| 20 |
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S 47.4195 41.3289 74.0299
|
| 21 |
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S 47.4828 41.3831 74.2284
|
| 22 |
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S 47.5272 41.4686 74.4331
|
| 23 |
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S 47.6689 41.4539 74.5301
|
| 24 |
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S 47.6431 41.3204 74.6042
|
| 25 |
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S 47.4604 41.1504 74.6124
|
| 26 |
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S 47.5151 41.0274 74.6369
|
| 27 |
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S 47.5111 41.0022 74.6247
|
| 28 |
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S 47.4176 41.1419 74.6407
|
| 29 |
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S 47.4044 41.1874 74.6143
|
| 30 |
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S 47.4156 41.1854 74.5809
|
| 31 |
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S 47.4152 41.2202 74.5689
|
| 32 |
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S 47.4333 41.3004 74.6085
|
| 33 |
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S 47.5275 41.2998 74.7357
|
| 34 |
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S 47.5795 41.2729 74.9255
|
| 35 |
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S 47.5870 41.1882 75.1165
|
| 36 |
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S 47.5689 41.1651 75.2772
|
| 37 |
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S 47.5366 41.1145 75.3831
|
| 38 |
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S 47.5597 41.0945 75.4856
|
| 39 |
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S 47.6476 41.0921 75.4839
|
| 40 |
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S 47.7208 41.1688 75.5214
|
| 41 |
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S 47.7706 41.2604 75.6949
|
| 42 |
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S 47.7942 41.2431 75.7888
|
| 43 |
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S 47.9654 41.2373 75.7269
|
| 44 |
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S 48.1640 41.1380 75.5781
|
| 45 |
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S 48.4106 41.0368 75.5162
|
| 46 |
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S 48.8338 41.0187 75.5600
|
| 47 |
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S 49.2591 41.0200 75.5137
|
| 48 |
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S 49.5747 40.9879 75.3394
|
| 49 |
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S 49.7956 40.8824 75.0529
|
| 50 |
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S 49.8554 40.6367 74.8823
|
| 51 |
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S 49.7971 40.4497 74.7957
|
| 52 |
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S 49.7651 40.4231 74.7990
|
| 53 |
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S 49.6551 40.4467 74.7612
|
| 54 |
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S 49.6271 40.3786 74.7237
|
| 55 |
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S 49.6794 40.3362 74.7550
|
| 56 |
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S 49.6939 40.3658 74.8650
|
| 57 |
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S 49.7482 40.3983 74.9615
|
| 58 |
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S 49.9269 40.4262 75.0345
|
| 59 |
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S 50.1725 40.4850 75.1353
|
| 60 |
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S 50.2901 40.4648 75.1912
|
| 61 |
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S 50.3793 40.4156 75.1878
|
| 62 |
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S 50.3623 40.3830 75.0818
|
| 63 |
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S 50.3368 40.4452 74.9937
|
| 64 |
+
S 50.1634 40.5321 75.0678
|
| 65 |
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S 50.0865 40.5797 75.1133
|
| 66 |
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S 50.0009 40.5109 75.1964
|
| 67 |
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S 49.9354 40.5192 75.2686
|
| 68 |
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S 50.0542 40.5060 75.3593
|
| 69 |
+
S 50.2538 40.4066 75.3585
|
| 70 |
+
S 50.4818 40.3291 75.3763
|
| 71 |
+
S 50.5849 40.3061 75.5254
|
| 72 |
+
S 50.6332 40.3197 75.7345
|
| 73 |
+
S 50.5548 40.3348 76.0264
|
| 74 |
+
S 50.4430 40.4082 76.3107
|
| 75 |
+
S 50.3100 40.4082 76.4823
|
| 76 |
+
S 50.0483 40.4223 76.6997
|
| 77 |
+
S 49.8607 40.4603 76.7303
|
| 78 |
+
S 49.8135 40.5920 76.6234
|
| 79 |
+
S 49.7894 40.7438 76.5681
|
| 80 |
+
S 49.9696 40.8139 76.6533
|
| 81 |
+
S 50.1288 40.8304 76.7560
|
| 82 |
+
S 50.1473 40.7337 76.8524
|
| 83 |
+
S 50.0619 40.6956 76.8960
|
| 84 |
+
S 49.9689 40.7563 76.9813
|
| 85 |
+
S 49.9679 40.9717 77.0599
|
| 86 |
+
S 50.0262 41.2243 77.0774
|
| 87 |
+
S 50.0839 41.3672 77.1456
|
| 88 |
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S 50.1241 41.4546 77.2328
|
| 89 |
+
S 50.1812 41.4412 77.2218
|
| 90 |
+
S 50.2166 41.3982 77.2931
|
| 91 |
+
S 50.1934 41.5531 77.4653
|
| 92 |
+
S 50.2580 41.7513 77.6677
|
1uwf_ligand_5_617_dock/MCpath38.xyz
ADDED
|
@@ -0,0 +1,59 @@
|
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|
| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
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|
| 4 |
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S 47.5423 41.0511 73.8042
|
| 5 |
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|
| 6 |
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S 47.6226 41.1863 73.6960
|
| 7 |
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S 47.6885 41.1803 73.6631
|
| 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 47.4932 40.8991 74.1910
|
| 13 |
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S 47.4647 40.8882 74.3357
|
| 14 |
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S 47.4222 40.8716 74.5157
|
| 15 |
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S 47.4292 40.6414 74.5832
|
| 16 |
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S 47.5009 40.4590 74.5954
|
| 17 |
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S 47.6426 40.4014 74.6098
|
| 18 |
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S 47.7380 40.4067 74.6465
|
| 19 |
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S 47.8135 40.4649 74.7418
|
| 20 |
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S 47.8446 40.5620 74.7972
|
| 21 |
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S 47.8719 40.6266 74.8411
|
| 22 |
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S 47.9349 40.5577 74.8451
|
| 23 |
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S 47.9960 40.4130 74.8336
|
| 24 |
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S 48.1091 40.3423 74.8433
|
| 25 |
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S 48.2818 40.4101 74.8967
|
| 26 |
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S 48.4560 40.4658 75.1272
|
| 27 |
+
S 48.5886 40.3909 75.4498
|
| 28 |
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S 48.6669 40.3334 75.6161
|
| 29 |
+
S 48.7274 40.1953 75.6462
|
| 30 |
+
S 48.7036 40.1443 75.6006
|
| 31 |
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S 48.7342 40.2911 75.5245
|
| 32 |
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S 48.6794 40.3660 75.4519
|
| 33 |
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S 48.6377 40.3357 75.6396
|
| 34 |
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S 48.4167 40.3656 75.8406
|
| 35 |
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S 48.1804 40.3190 75.9154
|
| 36 |
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S 48.0156 40.2835 76.0333
|
| 37 |
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S 47.9824 40.3039 76.0673
|
| 38 |
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S 48.0288 40.3150 76.0238
|
| 39 |
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S 48.0687 40.2839 75.9851
|
| 40 |
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S 48.1224 40.2731 76.0116
|
| 41 |
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S 48.1130 40.3321 76.1368
|
| 42 |
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S 48.0779 40.3979 76.3668
|
| 43 |
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S 48.1061 40.5501 76.6189
|
| 44 |
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S 48.1214 40.5972 76.7412
|
| 45 |
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S 48.0865 40.5198 76.8130
|
| 46 |
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S 48.0036 40.5273 77.0120
|
| 47 |
+
S 48.0384 40.5521 77.2645
|
| 48 |
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S 48.1448 40.6654 77.4556
|
| 49 |
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S 48.2523 40.6984 77.5738
|
| 50 |
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S 48.3751 40.6642 77.5085
|
| 51 |
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S 48.5665 40.6485 77.3169
|
| 52 |
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S 48.5912 40.7667 77.2734
|
| 53 |
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S 48.5939 40.8082 77.2974
|
| 54 |
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S 48.6066 40.8037 77.4281
|
| 55 |
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S 48.5528 40.7176 77.6044
|
| 56 |
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S 48.5165 40.5889 77.4868
|
| 57 |
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S 48.5064 40.5637 77.4495
|
| 58 |
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S 48.4453 40.5687 77.5419
|
| 59 |
+
S 48.4830 40.6027 77.5859
|
1uwf_ligand_5_617_dock/MCpath39.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
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|
|
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
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S 47.5684 41.1426 73.5590
|
| 4 |
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S 47.5161 41.1584 73.5888
|
| 5 |
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S 47.4636 41.1316 73.5337
|
| 6 |
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S 47.4955 41.1406 73.5211
|
| 7 |
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|
| 8 |
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S 47.5655 41.1752 73.4813
|
| 9 |
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|
| 10 |
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|
| 11 |
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S 47.6298 41.2699 73.2970
|
| 12 |
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S 47.5681 41.2580 73.2852
|
| 13 |
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S 47.5451 41.3076 73.4189
|
| 14 |
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S 47.4943 41.3623 73.4475
|
| 15 |
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S 47.4219 41.4706 73.3874
|
| 16 |
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S 47.5831 41.5246 73.3184
|
| 17 |
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S 47.6015 41.5263 73.3821
|
| 18 |
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S 47.4004 41.4789 73.4423
|
| 19 |
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S 47.2250 41.4319 73.5354
|
| 20 |
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S 47.1874 41.3594 73.4474
|
| 21 |
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S 47.2928 41.3733 73.2808
|
| 22 |
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S 47.3694 41.4804 73.2335
|
| 23 |
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S 47.4114 41.5511 73.2780
|
| 24 |
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S 47.3812 41.4754 73.3203
|
| 25 |
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S 47.2380 41.2906 73.3551
|
| 26 |
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S 47.2378 41.3466 73.4687
|
| 27 |
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S 47.3500 41.3524 73.5389
|
| 28 |
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S 47.4086 41.3232 73.5761
|
| 29 |
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S 47.4171 41.4397 73.6097
|
| 30 |
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S 47.4468 41.3990 73.7242
|
| 31 |
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S 47.4389 41.2857 74.1043
|
| 32 |
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S 47.5135 41.0960 74.5164
|
| 33 |
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S 47.5988 40.9019 74.9101
|
| 34 |
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S 47.6410 40.7587 75.0920
|
| 35 |
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S 47.6089 40.6468 75.1120
|
| 36 |
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S 47.5511 40.4656 75.0748
|
| 37 |
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S 47.4539 40.3730 75.0919
|
| 38 |
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S 47.4710 40.3033 75.0242
|
| 39 |
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S 47.5178 40.2224 75.0149
|
| 40 |
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S 47.6092 40.2121 74.9677
|
| 41 |
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S 47.6545 40.2358 74.9578
|
| 42 |
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S 47.6808 40.2040 74.9065
|
| 43 |
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S 47.6852 40.1693 74.9055
|
| 44 |
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S 47.5545 40.2904 75.0069
|
| 45 |
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S 47.4343 40.5110 75.2214
|
| 46 |
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S 47.3424 40.6179 75.3098
|
| 47 |
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S 47.4727 40.6124 75.4298
|
| 48 |
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S 47.6668 40.4741 75.5678
|
| 49 |
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S 47.7159 40.3139 75.7200
|
| 50 |
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S 47.7906 40.3086 75.8100
|
| 51 |
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S 47.9312 40.3894 75.6949
|
| 52 |
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S 48.0255 40.3923 75.6479
|
| 53 |
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S 48.1080 40.3874 75.7037
|
| 54 |
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S 48.1801 40.4740 75.7979
|
| 55 |
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S 48.1314 40.5654 75.8393
|
| 56 |
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S 48.2040 40.5451 75.9203
|
| 57 |
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S 48.2371 40.4712 76.0194
|
| 58 |
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S 48.2629 40.4348 76.1290
|
| 59 |
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S 48.3071 40.4651 76.0984
|
| 60 |
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S 48.3468 40.5028 76.1027
|
| 61 |
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S 48.4597 40.2631 76.1534
|
| 62 |
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S 48.6661 40.0378 76.1077
|
| 63 |
+
S 48.6977 40.0886 76.1604
|
| 64 |
+
S 48.6818 40.1465 76.2418
|
| 65 |
+
S 48.6831 40.1042 76.3281
|
| 66 |
+
S 48.6512 40.0455 76.5943
|
| 67 |
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S 48.5160 40.0860 76.9898
|
| 68 |
+
S 48.3721 40.0156 77.2209
|
| 69 |
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S 48.2459 40.0296 77.3420
|
| 70 |
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S 48.2131 40.1387 77.4080
|
| 71 |
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S 48.3259 40.4188 77.4801
|
| 72 |
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S 48.2893 40.5509 77.5183
|
| 73 |
+
S 48.2820 40.7033 77.4977
|
| 74 |
+
S 48.3811 40.7021 77.5231
|
| 75 |
+
S 48.4969 40.7220 77.5139
|
| 76 |
+
S 48.5536 40.6356 77.5043
|
| 77 |
+
S 48.6040 40.6328 77.6090
|
1uwf_ligand_5_617_dock/MCpath4.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
+
71
|
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+
71
|
| 3 |
+
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|
| 4 |
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S 47.5147 40.9717 73.7178
|
| 5 |
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S 47.6705 40.9634 73.6888
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 47.7222 40.9659 73.8233
|
| 13 |
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S 47.5650 40.8932 73.9734
|
| 14 |
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S 47.6038 40.8775 74.0871
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 48.1131 40.6502 74.2796
|
| 19 |
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S 48.2570 40.4687 74.2029
|
| 20 |
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S 48.3194 40.3715 74.0724
|
| 21 |
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S 48.2964 40.4173 74.1463
|
| 22 |
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|
| 23 |
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S 48.4922 40.5581 74.4075
|
| 24 |
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S 48.5953 40.5554 74.4019
|
| 25 |
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S 48.6934 40.5836 74.3132
|
| 26 |
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S 48.6936 40.4894 74.2359
|
| 27 |
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S 48.6873 40.4247 74.1722
|
| 28 |
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S 48.6757 40.3865 74.1595
|
| 29 |
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S 48.7059 40.3009 74.2050
|
| 30 |
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S 48.7890 40.2939 74.2228
|
| 31 |
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S 48.8286 40.3396 74.2133
|
| 32 |
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S 48.8722 40.4359 74.1032
|
| 33 |
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S 48.8642 40.4324 74.1605
|
| 34 |
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S 48.9595 40.3627 74.2653
|
| 35 |
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S 49.1384 40.1340 74.2972
|
| 36 |
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S 49.4210 40.0145 74.2762
|
| 37 |
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S 49.6721 39.9860 74.2208
|
| 38 |
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S 49.8502 39.8952 74.1784
|
| 39 |
+
S 49.9098 40.0641 74.1272
|
| 40 |
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S 49.8182 40.1146 74.1117
|
| 41 |
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S 49.7619 40.1348 74.1413
|
| 42 |
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S 49.7833 40.1861 74.1061
|
| 43 |
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S 49.7883 40.2594 74.0541
|
| 44 |
+
S 49.7400 40.2514 74.1160
|
| 45 |
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S 49.7840 40.3112 74.2699
|
| 46 |
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S 49.7860 40.3680 74.4706
|
| 47 |
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S 49.7691 40.4011 74.6430
|
| 48 |
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S 49.7496 40.4159 74.9238
|
| 49 |
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S 49.7917 40.4015 75.2521
|
| 50 |
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S 49.8277 40.2793 75.6122
|
| 51 |
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S 49.9007 40.2336 75.8289
|
| 52 |
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S 49.9592 40.2765 75.8174
|
| 53 |
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S 49.9394 40.2509 75.7114
|
| 54 |
+
S 49.8897 40.3344 75.5253
|
| 55 |
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S 49.9741 40.3016 75.2706
|
| 56 |
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S 50.0406 40.1994 75.0726
|
| 57 |
+
S 50.0296 40.0908 75.0499
|
| 58 |
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S 50.0154 40.2352 75.1723
|
| 59 |
+
S 50.1578 40.3454 75.4250
|
| 60 |
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S 50.3771 40.3781 75.7270
|
| 61 |
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S 50.3935 40.4368 76.0444
|
| 62 |
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S 50.3652 40.5557 76.3485
|
| 63 |
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S 50.5256 40.6607 76.4810
|
| 64 |
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S 50.7601 40.7037 76.6554
|
| 65 |
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|
| 66 |
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|
| 67 |
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S 50.4806 40.4623 77.0460
|
| 68 |
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S 50.3358 40.2685 77.1493
|
| 69 |
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S 50.2791 40.1314 77.2322
|
| 70 |
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S 50.1066 40.1516 77.3540
|
| 71 |
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S 50.0206 40.2223 77.4257
|
| 72 |
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S 50.1006 40.3785 77.4697
|
| 73 |
+
S 50.2559 40.5023 77.6280
|
1uwf_ligand_5_617_dock/MCpath40.xyz
ADDED
|
@@ -0,0 +1,97 @@
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|
| 1 |
+
95
|
| 2 |
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95
|
| 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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S 47.2530 40.9353 74.3439
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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S 47.5895 41.3052 73.7661
|
| 23 |
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S 47.4175 41.2581 73.8032
|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 47.5382 41.5224 74.5048
|
| 28 |
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|
| 29 |
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S 47.6774 41.1717 74.7492
|
| 30 |
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S 47.7284 41.0435 74.9551
|
| 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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S 50.0899 41.5668 76.0971
|
| 67 |
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S 50.1619 41.7381 76.4333
|
| 68 |
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S 50.2216 41.9662 76.7913
|
| 69 |
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S 50.1558 42.2089 76.9177
|
| 70 |
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S 50.1415 42.3363 76.8094
|
| 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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S 50.5814 42.8027 77.1260
|
| 80 |
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S 50.6722 42.9460 77.1623
|
| 81 |
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S 50.6059 43.0486 77.2823
|
| 82 |
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S 50.5037 43.1561 77.3927
|
| 83 |
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S 50.5026 43.2969 77.3980
|
| 84 |
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S 50.5190 43.4721 77.3667
|
| 85 |
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S 50.5778 43.5231 77.3798
|
| 86 |
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S 50.5405 43.6112 77.4338
|
| 87 |
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S 50.5917 43.7973 77.5250
|
| 88 |
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S 50.6305 43.9551 77.4391
|
| 89 |
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|
| 90 |
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|
| 91 |
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S 50.3698 44.3020 77.2799
|
| 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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S 50.6072 44.4333 77.1953
|
| 97 |
+
S 50.7240 44.4813 77.1911
|
1uwf_ligand_5_617_dock/MCpath41.xyz
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
139
|
| 2 |
+
139
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 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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| 27 |
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| 28 |
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| 29 |
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| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 48.3306 40.2146 75.2979
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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S 48.5648 40.4559 76.5761
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| 50 |
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S 48.5342 40.4174 76.6978
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| 51 |
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S 48.4915 40.3944 76.6790
|
| 52 |
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S 48.3256 40.3141 76.4969
|
| 53 |
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|
| 54 |
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S 48.1355 40.3880 76.0235
|
| 55 |
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S 48.1813 40.4080 75.8690
|
| 56 |
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S 48.3564 40.5220 75.9392
|
| 57 |
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S 48.5248 40.6184 76.1587
|
| 58 |
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S 48.6309 40.4865 76.4364
|
| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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S 49.5224 40.1561 77.2233
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| 64 |
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|
| 65 |
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|
| 66 |
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| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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|
| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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S 47.6809 43.7677 76.9981
|
| 127 |
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S 47.6741 43.7704 77.0929
|
| 128 |
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|
| 129 |
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S 47.7776 43.9974 77.2402
|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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|
| 141 |
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|
1uwf_ligand_5_617_dock/MCpath42.xyz
ADDED
|
@@ -0,0 +1,63 @@
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| 1 |
+
61
|
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| 21 |
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| 22 |
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| 23 |
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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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| 62 |
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|
| 63 |
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1uwf_ligand_5_617_dock/MCpath43.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 1 |
+
60
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| 2 |
+
60
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| 16 |
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|
| 17 |
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| 18 |
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| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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S 48.6820 40.2177 75.6749
|
| 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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1uwf_ligand_5_617_dock/MCpath44.xyz
ADDED
|
@@ -0,0 +1,68 @@
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|
| 1 |
+
66
|
| 2 |
+
66
|
| 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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|
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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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S 49.5575 40.4557 74.3445
|
| 31 |
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S 49.5882 40.3991 74.5078
|
| 32 |
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S 49.7098 40.3477 74.5954
|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 50.0683 40.5920 75.3252
|
| 39 |
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S 50.2104 40.6401 75.3063
|
| 40 |
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S 50.2470 40.5942 75.3532
|
| 41 |
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S 50.1884 40.5574 75.4386
|
| 42 |
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S 50.1557 40.6206 75.6097
|
| 43 |
+
S 50.2392 40.6308 75.7245
|
| 44 |
+
S 50.2178 40.6329 75.7348
|
| 45 |
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S 50.1591 40.5543 75.7113
|
| 46 |
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S 50.1728 40.4629 75.7147
|
| 47 |
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S 50.3016 40.4147 75.8250
|
| 48 |
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S 50.3234 40.2655 76.0160
|
| 49 |
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S 50.3251 40.1776 76.1519
|
| 50 |
+
S 50.4430 40.2806 76.3131
|
| 51 |
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S 50.6177 40.3282 76.4250
|
| 52 |
+
S 50.5881 40.2895 76.6066
|
| 53 |
+
S 50.5968 40.4221 76.6847
|
| 54 |
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S 50.5539 40.3712 76.5503
|
| 55 |
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S 50.3678 40.3486 76.5330
|
| 56 |
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S 50.3464 40.4207 76.5833
|
| 57 |
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S 50.3843 40.5004 76.5357
|
| 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 |
+
S 51.4929 40.2378 77.6934
|
1uwf_ligand_5_617_dock/MCpath45.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
+
71
|
| 2 |
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71
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| 3 |
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| 8 |
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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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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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| 30 |
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| 31 |
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S 47.4547 41.2136 74.3329
|
| 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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| 71 |
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| 72 |
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|
| 73 |
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1uwf_ligand_5_617_dock/MCpath46.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
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51
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| 2 |
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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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| 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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| 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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| 52 |
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| 53 |
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1uwf_ligand_5_617_dock/MCpath47.xyz
ADDED
|
@@ -0,0 +1,110 @@
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| 1 |
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108
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| 2 |
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108
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| 15 |
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| 17 |
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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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| 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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| 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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S 49.5921 39.2071 76.1231
|
| 67 |
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S 49.5585 39.1997 76.2735
|
| 68 |
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S 49.5443 39.2133 76.4361
|
| 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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S 49.2612 39.2612 76.5004
|
| 74 |
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|
| 75 |
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S 49.5516 39.4784 76.3879
|
| 76 |
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S 49.8284 39.5283 76.3681
|
| 77 |
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S 50.0141 39.4899 76.3723
|
| 78 |
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S 50.1803 39.4689 76.3182
|
| 79 |
+
S 50.2889 39.6348 76.3052
|
| 80 |
+
S 50.2336 39.7696 76.2757
|
| 81 |
+
S 50.1725 39.8217 76.3633
|
| 82 |
+
S 50.2475 39.8677 76.4442
|
| 83 |
+
S 50.3000 39.8182 76.5076
|
| 84 |
+
S 50.3248 39.7512 76.5672
|
| 85 |
+
S 50.2061 39.6690 76.5966
|
| 86 |
+
S 50.0161 39.5616 76.5720
|
| 87 |
+
S 50.0403 39.5356 76.5444
|
| 88 |
+
S 50.3638 39.5082 76.5289
|
| 89 |
+
S 50.8323 39.4670 76.3721
|
| 90 |
+
S 51.0654 39.4341 76.3503
|
| 91 |
+
S 51.2964 39.5042 76.3605
|
| 92 |
+
S 51.3139 39.6019 76.3437
|
| 93 |
+
S 51.0596 39.4430 76.2689
|
| 94 |
+
S 50.8649 39.4233 76.1413
|
| 95 |
+
S 50.7048 39.3435 76.0689
|
| 96 |
+
S 50.6295 39.2072 76.0445
|
| 97 |
+
S 50.6593 39.1575 76.1297
|
| 98 |
+
S 50.6949 39.2404 76.2745
|
| 99 |
+
S 50.7048 39.2007 76.3724
|
| 100 |
+
S 50.7664 39.1306 76.4182
|
| 101 |
+
S 50.8760 39.0706 76.3667
|
| 102 |
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S 51.1071 39.1168 76.1806
|
| 103 |
+
S 51.2806 39.0805 76.1378
|
| 104 |
+
S 51.4209 39.0858 76.0210
|
| 105 |
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S 51.5312 39.1236 76.0886
|
| 106 |
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S 51.5160 39.1069 76.2409
|
| 107 |
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S 51.5658 39.0479 76.4796
|
| 108 |
+
S 51.5999 38.9820 76.6683
|
| 109 |
+
S 51.6128 39.0024 76.9771
|
| 110 |
+
S 51.7454 39.0299 77.2469
|
1uwf_ligand_5_617_dock/MCpath48.xyz
ADDED
|
@@ -0,0 +1,74 @@
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| 1 |
+
72
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| 2 |
+
72
|
| 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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S 47.5890 41.2835 73.6562
|
| 13 |
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S 47.5534 41.2183 73.7939
|
| 14 |
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S 47.5641 41.0977 73.9347
|
| 15 |
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S 47.6606 40.9415 73.9786
|
| 16 |
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|
| 17 |
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S 47.9443 40.9904 74.1075
|
| 18 |
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S 48.0686 41.0333 74.2715
|
| 19 |
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S 48.1426 41.0825 74.4210
|
| 20 |
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S 48.1402 41.0864 74.5715
|
| 21 |
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S 48.1660 41.0262 74.6484
|
| 22 |
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S 48.1795 40.8914 74.6812
|
| 23 |
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S 48.1222 40.8061 74.7296
|
| 24 |
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S 48.1127 40.7559 74.7405
|
| 25 |
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S 48.1712 40.6472 74.8022
|
| 26 |
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S 48.2239 40.6847 74.8647
|
| 27 |
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S 48.2369 40.6752 74.9627
|
| 28 |
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S 48.2316 40.6958 74.9635
|
| 29 |
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S 48.4524 40.7451 75.0304
|
| 30 |
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S 48.6241 40.6427 75.1777
|
| 31 |
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S 48.7828 40.6961 75.3311
|
| 32 |
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S 48.8999 40.7533 75.4360
|
| 33 |
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S 49.0400 40.7166 75.4036
|
| 34 |
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S 49.3238 40.6074 75.3188
|
| 35 |
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S 49.6088 40.4156 75.1665
|
| 36 |
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S 49.9738 40.2401 75.1277
|
| 37 |
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S 50.1719 40.1640 75.0483
|
| 38 |
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S 50.2172 40.1397 75.0074
|
| 39 |
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S 50.1831 40.1530 75.0533
|
| 40 |
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S 50.0220 40.0460 75.0275
|
| 41 |
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S 49.7141 40.0015 74.9818
|
| 42 |
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S 49.4891 39.9571 74.9427
|
| 43 |
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S 49.4523 39.9207 75.0113
|
| 44 |
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S 49.4923 39.9529 75.1678
|
| 45 |
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S 49.5603 40.0232 75.3920
|
| 46 |
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S 49.5877 40.0706 75.5509
|
| 47 |
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S 49.6321 40.1976 75.5644
|
| 48 |
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S 49.6592 40.2240 75.6172
|
| 49 |
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S 49.7081 40.1109 75.6537
|
| 50 |
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S 49.8490 40.1418 75.6959
|
| 51 |
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S 49.9576 40.1206 75.7684
|
| 52 |
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S 50.0880 40.1802 75.7989
|
| 53 |
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S 50.1394 40.1348 75.8588
|
| 54 |
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S 50.2118 39.9883 75.9608
|
| 55 |
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S 50.2736 39.9002 76.0914
|
| 56 |
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S 50.4562 39.9126 76.1534
|
| 57 |
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S 50.6269 39.9728 76.2484
|
| 58 |
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S 50.4966 40.1126 76.3726
|
| 59 |
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S 50.5037 40.2771 76.5669
|
| 60 |
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S 50.7149 40.4915 76.6951
|
| 61 |
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S 50.9548 40.5152 76.7215
|
| 62 |
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S 50.9110 40.4430 76.7884
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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S 51.5608 40.6750 77.5393
|
| 74 |
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S 51.5575 40.6750 77.6291
|
1uwf_ligand_5_617_dock/MCpath49.xyz
ADDED
|
@@ -0,0 +1,60 @@
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| 1 |
+
58
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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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| 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 49.1913 40.0557 74.1730
|
| 28 |
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|
| 29 |
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S 49.4529 40.2804 74.2255
|
| 30 |
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S 49.5235 40.3414 74.0654
|
| 31 |
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|
| 32 |
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S 49.6230 40.2705 74.0185
|
| 33 |
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S 49.6189 40.2691 74.2038
|
| 34 |
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|
| 35 |
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S 49.4974 40.2884 74.7807
|
| 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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S 49.4628 40.3014 75.6234
|
| 41 |
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S 49.5470 40.3415 75.5155
|
| 42 |
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S 49.6259 40.4192 75.5848
|
| 43 |
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S 49.6220 40.4641 75.7558
|
| 44 |
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S 49.5163 40.4572 76.0462
|
| 45 |
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S 49.4672 40.4360 76.4548
|
| 46 |
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S 49.3394 40.3924 76.8284
|
| 47 |
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S 49.2576 40.3682 76.8979
|
| 48 |
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S 49.2233 40.3318 76.8652
|
| 49 |
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S 49.2319 40.3493 76.8725
|
| 50 |
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S 49.3775 40.3927 76.9563
|
| 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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S 49.8962 40.7284 77.2480
|
| 56 |
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S 50.0829 40.8177 77.2086
|
| 57 |
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S 50.2704 40.8800 77.2518
|
| 58 |
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S 50.4525 40.8663 77.3452
|
| 59 |
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S 50.6159 40.8642 77.4965
|
| 60 |
+
S 50.7129 40.8902 77.6339
|
1uwf_ligand_5_617_dock/MCpath5.xyz
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
63
|
| 2 |
+
63
|
| 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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S 47.5003 41.1146 74.0452
|
| 19 |
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S 47.5267 41.0345 74.1692
|
| 20 |
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S 47.4836 41.1133 74.1727
|
| 21 |
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S 47.4422 41.2119 74.2020
|
| 22 |
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S 47.4936 41.2320 74.1283
|
| 23 |
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S 47.5249 41.3001 74.0267
|
| 24 |
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S 47.5373 41.3282 74.0811
|
| 25 |
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S 47.5810 41.3218 74.1496
|
| 26 |
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S 47.6345 41.3506 74.2768
|
| 27 |
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S 47.6049 41.3591 74.5068
|
| 28 |
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S 47.5393 41.3623 74.6985
|
| 29 |
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S 47.4911 41.3871 74.8144
|
| 30 |
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S 47.5646 41.2643 74.8736
|
| 31 |
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S 47.6699 41.1310 74.8996
|
| 32 |
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S 47.6998 41.0539 74.8853
|
| 33 |
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S 47.6597 40.9693 74.9064
|
| 34 |
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S 47.5541 40.9716 74.9742
|
| 35 |
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S 47.4129 40.9099 75.1105
|
| 36 |
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S 47.2896 40.9699 75.3469
|
| 37 |
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S 47.3324 41.0812 75.5831
|
| 38 |
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S 47.4758 41.1113 75.6018
|
| 39 |
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S 47.4980 41.0573 75.5384
|
| 40 |
+
S 47.5486 41.0250 75.6217
|
| 41 |
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S 47.6469 40.9602 75.7349
|
| 42 |
+
S 47.7867 40.9560 75.7356
|
| 43 |
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S 47.8474 40.9496 75.7954
|
| 44 |
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S 47.9375 40.9099 75.7983
|
| 45 |
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S 48.0888 40.7548 75.8108
|
| 46 |
+
S 48.1639 40.6683 75.7529
|
| 47 |
+
S 48.1730 40.4926 75.7479
|
| 48 |
+
S 48.2267 40.5236 75.7172
|
| 49 |
+
S 48.2940 40.5051 75.7619
|
| 50 |
+
S 48.3025 40.4789 75.9156
|
| 51 |
+
S 48.4262 40.4899 76.1664
|
| 52 |
+
S 48.5204 40.5113 76.3160
|
| 53 |
+
S 48.5976 40.5434 76.4164
|
| 54 |
+
S 48.6887 40.6156 76.5261
|
| 55 |
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S 48.7604 40.7438 76.5741
|
| 56 |
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S 48.8398 40.8447 76.5160
|
| 57 |
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S 48.9508 41.0355 76.4195
|
| 58 |
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S 49.0897 41.2441 76.3835
|
| 59 |
+
S 49.1220 41.4198 76.3527
|
| 60 |
+
S 49.1531 41.5088 76.4128
|
| 61 |
+
S 49.1830 41.5414 76.5236
|
| 62 |
+
S 49.1203 41.4980 76.7220
|
| 63 |
+
S 49.1349 41.5332 76.9838
|
| 64 |
+
S 49.1427 41.5995 77.2826
|
| 65 |
+
S 49.2139 41.5860 77.5997
|
1uwf_ligand_5_617_dock/MCpath50.xyz
ADDED
|
@@ -0,0 +1,101 @@
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|
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|
|
| 1 |
+
99
|
| 2 |
+
99
|
| 3 |
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S 47.5118 41.3250 73.5797
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| 4 |
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S 47.5754 41.2115 73.6278
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| 5 |
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S 47.5604 41.1622 73.6426
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| 6 |
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S 47.6256 41.1004 73.6928
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| 7 |
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S 47.6096 41.0612 73.6748
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| 8 |
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S 47.5737 41.0355 73.6953
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| 9 |
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S 47.5440 41.0837 73.6978
|
| 10 |
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S 47.5658 41.1646 73.6942
|
| 11 |
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S 47.4780 41.2826 73.5900
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| 12 |
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S 47.3647 41.3210 73.4230
|
| 13 |
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S 47.2087 41.3587 73.2749
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| 14 |
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S 47.0412 41.4484 73.1618
|
| 15 |
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S 46.9537 41.3724 73.1161
|
| 16 |
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S 47.0292 41.3405 73.1871
|
| 17 |
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S 47.2496 41.4655 73.3197
|
| 18 |
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S 47.4147 41.5094 73.4262
|
| 19 |
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S 47.4563 41.4023 73.5116
|
| 20 |
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S 47.5505 41.4014 73.4804
|
| 21 |
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S 47.6698 41.3407 73.3060
|
| 22 |
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S 47.7813 41.2049 73.2244
|
| 23 |
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S 47.7762 41.1906 73.1917
|
| 24 |
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S 47.7027 41.3348 73.2346
|
| 25 |
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S 47.5757 41.4678 73.2455
|
| 26 |
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S 47.3505 41.5286 73.1788
|
| 27 |
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S 47.2033 41.5723 73.1591
|
| 28 |
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S 47.2581 41.5917 73.1350
|
| 29 |
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S 47.3982 41.5839 73.2266
|
| 30 |
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S 47.6081 41.5292 73.2666
|
| 31 |
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S 47.6954 41.3606 73.3496
|
| 32 |
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S 47.8179 41.1624 73.3839
|
| 33 |
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S 48.1175 41.1474 73.3651
|
| 34 |
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S 48.4331 41.2748 73.2852
|
| 35 |
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S 48.5067 41.3350 73.3829
|
| 36 |
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S 48.6926 41.3210 73.5312
|
| 37 |
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S 48.8835 41.3078 73.5097
|
| 38 |
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S 48.9269 41.1986 73.4952
|
| 39 |
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S 48.8560 41.2460 73.4231
|
| 40 |
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S 48.7902 41.1738 73.4066
|
| 41 |
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S 48.7020 41.1639 73.5077
|
| 42 |
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S 48.7135 41.2654 73.6225
|
| 43 |
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S 48.6662 41.1856 73.9139
|
| 44 |
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S 48.6467 41.2384 74.2089
|
| 45 |
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S 48.6319 41.3635 74.4935
|
| 46 |
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S 48.6844 41.3890 74.7244
|
| 47 |
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S 48.8196 41.3686 74.8367
|
| 48 |
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S 48.9778 41.3588 74.8235
|
| 49 |
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S 49.0049 41.3344 74.7541
|
| 50 |
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S 49.0917 41.3665 74.6012
|
| 51 |
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S 49.3906 41.3707 74.5257
|
| 52 |
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S 49.7186 41.2608 74.5730
|
| 53 |
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S 49.9069 41.1325 74.5560
|
| 54 |
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S 50.1597 41.0031 74.4793
|
| 55 |
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S 50.2445 40.8305 74.4872
|
| 56 |
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S 50.2921 40.7576 74.5261
|
| 57 |
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S 50.3031 40.7469 74.6136
|
| 58 |
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S 50.3567 40.7786 74.7465
|
| 59 |
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S 50.3700 40.7420 74.8767
|
| 60 |
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S 50.4095 40.9061 74.9729
|
| 61 |
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S 50.4214 41.0514 75.0877
|
| 62 |
+
S 50.3477 41.3799 75.2544
|
| 63 |
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S 50.3942 41.6855 75.3726
|
| 64 |
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S 50.4128 41.8240 75.4794
|
| 65 |
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S 50.4412 41.8031 75.4831
|
| 66 |
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S 50.4140 41.7978 75.6225
|
| 67 |
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S 50.3837 41.8123 75.8603
|
| 68 |
+
S 50.4141 41.7795 76.0242
|
| 69 |
+
S 50.3385 41.7552 76.1724
|
| 70 |
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S 50.3099 41.6843 76.3435
|
| 71 |
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S 50.2098 41.5891 76.5272
|
| 72 |
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S 50.0630 41.5448 76.6142
|
| 73 |
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S 49.9924 41.5358 76.4983
|
| 74 |
+
S 50.0345 41.4483 76.3987
|
| 75 |
+
S 50.1665 41.4423 76.3632
|
| 76 |
+
S 50.2382 41.5067 76.4721
|
| 77 |
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S 50.2718 41.6020 76.5373
|
| 78 |
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S 50.2360 41.5881 76.6040
|
| 79 |
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S 50.1012 41.6054 76.7943
|
| 80 |
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S 49.9855 41.7339 76.9516
|
| 81 |
+
S 50.1410 41.9465 77.0722
|
| 82 |
+
S 50.2554 42.2228 77.2452
|
| 83 |
+
S 50.3542 42.4607 77.4788
|
| 84 |
+
S 50.4017 42.5246 77.5876
|
| 85 |
+
S 50.3330 42.4884 77.4967
|
| 86 |
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S 50.3064 42.6540 77.3511
|
| 87 |
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S 50.2318 42.8495 77.1921
|
| 88 |
+
S 50.0535 43.0652 77.2140
|
| 89 |
+
S 50.0192 43.2501 77.2409
|
| 90 |
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S 50.1916 43.4098 77.0749
|
| 91 |
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S 50.2860 43.4524 76.9896
|
| 92 |
+
S 50.3452 43.4641 76.9749
|
| 93 |
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S 50.3419 43.6417 77.0208
|
| 94 |
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S 50.2834 43.8180 77.0873
|
| 95 |
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S 50.3841 43.9577 77.0204
|
| 96 |
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S 50.4818 44.0508 76.8261
|
| 97 |
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S 50.5187 44.1455 76.7423
|
| 98 |
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S 50.5708 44.2819 76.8131
|
| 99 |
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S 50.5202 44.4077 77.0066
|
| 100 |
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S 50.5372 44.6454 77.1435
|
| 101 |
+
S 50.6251 44.8428 77.2901
|
1uwf_ligand_5_617_dock/MCpath6.xyz
ADDED
|
@@ -0,0 +1,120 @@
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|
| 1 |
+
118
|
| 2 |
+
118
|
| 3 |
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S 47.5632 40.7794 73.5406
|
| 4 |
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S 47.6472 40.8705 73.5780
|
| 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 47.9466 41.2117 73.8884
|
| 11 |
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S 47.9383 41.1411 73.9820
|
| 12 |
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S 47.9037 40.9888 74.0953
|
| 13 |
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S 47.9512 40.8532 74.2195
|
| 14 |
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S 48.1032 40.7081 74.3731
|
| 15 |
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S 48.3047 40.5992 74.4182
|
| 16 |
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|
| 17 |
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|
| 18 |
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S 48.7541 40.4783 74.4345
|
| 19 |
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|
| 20 |
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S 49.0625 40.6585 74.2263
|
| 21 |
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S 49.1573 40.6733 74.0950
|
| 22 |
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S 49.2749 40.6758 73.9213
|
| 23 |
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|
| 24 |
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S 49.3981 40.7679 73.9094
|
| 25 |
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|
| 26 |
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S 49.3281 40.6893 74.3444
|
| 27 |
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S 49.2150 40.6188 74.5030
|
| 28 |
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S 49.1590 40.5480 74.5219
|
| 29 |
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S 49.3697 40.3647 74.4222
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 49.5578 40.4269 74.4759
|
| 39 |
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S 49.5160 40.5563 74.5821
|
| 40 |
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S 49.4419 40.6021 74.7878
|
| 41 |
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S 49.3636 40.6293 75.0066
|
| 42 |
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S 49.3533 40.6899 75.3322
|
| 43 |
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S 49.3827 40.7010 75.6929
|
| 44 |
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S 49.4365 40.7416 75.9794
|
| 45 |
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S 49.4016 40.6272 76.1514
|
| 46 |
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S 49.3291 40.5078 76.2496
|
| 47 |
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S 49.2793 40.4506 76.3404
|
| 48 |
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S 49.1535 40.5246 76.5011
|
| 49 |
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S 49.0590 40.6137 76.6786
|
| 50 |
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S 49.0639 40.7028 76.7205
|
| 51 |
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S 48.9720 40.7448 76.7814
|
| 52 |
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|
| 53 |
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S 49.1182 40.8328 76.7804
|
| 54 |
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S 49.1930 40.9303 76.7309
|
| 55 |
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S 49.1858 40.9712 76.7652
|
| 56 |
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S 49.2017 41.0704 76.8035
|
| 57 |
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S 49.2621 41.1091 76.9110
|
| 58 |
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S 49.3142 41.2315 77.0002
|
| 59 |
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S 49.4189 41.4371 77.0730
|
| 60 |
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S 49.4238 41.5920 77.1360
|
| 61 |
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S 49.3921 41.7302 77.0962
|
| 62 |
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S 49.4089 41.8868 77.1458
|
| 63 |
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S 49.3985 41.9732 77.1741
|
| 64 |
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S 49.3133 42.0223 77.1429
|
| 65 |
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S 49.2713 42.0611 77.0023
|
| 66 |
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S 49.3685 42.2185 76.8239
|
| 67 |
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S 49.3611 42.3260 76.7349
|
| 68 |
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S 49.2918 42.3375 76.6689
|
| 69 |
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S 49.1861 42.3224 76.5366
|
| 70 |
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S 48.9711 42.2902 76.3437
|
| 71 |
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S 48.8795 42.3746 76.0560
|
| 72 |
+
S 48.8742 42.5540 75.6416
|
| 73 |
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S 48.8233 42.7655 75.2585
|
| 74 |
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S 48.7042 42.9809 74.9882
|
| 75 |
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S 48.5738 43.1847 74.8495
|
| 76 |
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S 48.3852 43.2810 74.9389
|
| 77 |
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S 48.2216 43.3139 75.1152
|
| 78 |
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S 48.0893 43.3106 75.2073
|
| 79 |
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S 47.9404 43.1884 75.1572
|
| 80 |
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S 47.8609 43.1159 75.1825
|
| 81 |
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S 47.8148 43.0153 75.3787
|
| 82 |
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S 47.8573 43.0288 75.5122
|
| 83 |
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S 48.0762 43.2111 75.5057
|
| 84 |
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S 48.4009 43.4556 75.5482
|
| 85 |
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S 48.6039 43.5917 75.6542
|
| 86 |
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S 48.6476 43.6022 75.8986
|
| 87 |
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S 48.6273 43.4882 76.1060
|
| 88 |
+
S 48.5784 43.3306 76.2738
|
| 89 |
+
S 48.6260 43.2460 76.4757
|
| 90 |
+
S 48.5579 43.3316 76.7109
|
| 91 |
+
S 48.6492 43.3750 76.8098
|
| 92 |
+
S 48.6556 43.3776 76.9274
|
| 93 |
+
S 48.6700 43.3608 77.0480
|
| 94 |
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S 48.7274 43.2995 77.0346
|
| 95 |
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S 48.8686 43.2379 76.9827
|
| 96 |
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S 49.1171 43.1938 77.0536
|
| 97 |
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S 49.4261 43.2259 77.1344
|
| 98 |
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S 49.5322 43.3315 77.2424
|
| 99 |
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S 49.6438 43.3736 77.3493
|
| 100 |
+
S 49.7469 43.3529 77.4237
|
| 101 |
+
S 49.9045 43.3169 77.4087
|
| 102 |
+
S 50.1125 43.2944 77.3097
|
| 103 |
+
S 50.3367 43.2358 77.1218
|
| 104 |
+
S 50.3891 43.1512 77.0675
|
| 105 |
+
S 50.3396 43.0064 77.1719
|
| 106 |
+
S 50.2526 42.9882 77.3158
|
| 107 |
+
S 50.2164 43.0781 77.4011
|
| 108 |
+
S 50.1760 42.9861 77.4940
|
| 109 |
+
S 50.2582 43.0224 77.5754
|
| 110 |
+
S 50.3798 43.1258 77.5165
|
| 111 |
+
S 50.5330 43.2620 77.4577
|
| 112 |
+
S 50.5968 43.3910 77.3924
|
| 113 |
+
S 50.7247 43.5266 77.3167
|
| 114 |
+
S 50.8712 43.5036 77.3456
|
| 115 |
+
S 50.9729 43.4130 77.3801
|
| 116 |
+
S 51.0734 43.3787 77.4003
|
| 117 |
+
S 51.3383 43.4350 77.3792
|
| 118 |
+
S 51.5243 43.4368 77.4346
|
| 119 |
+
S 51.6802 43.3319 77.5134
|
| 120 |
+
S 51.7915 43.1685 77.5019
|
1uwf_ligand_5_617_dock/MCpath7.xyz
ADDED
|
@@ -0,0 +1,80 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
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S 47.4523 41.1030 73.5309
|
| 4 |
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S 47.4937 41.0190 73.5558
|
| 5 |
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S 47.5341 40.9402 73.6242
|
| 6 |
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S 47.4909 40.9800 73.7852
|
| 7 |
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S 47.4399 41.0320 73.9895
|
| 8 |
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S 47.4340 40.9298 74.0280
|
| 9 |
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S 47.4163 40.8773 73.9369
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 47.2514 40.5859 73.9528
|
| 14 |
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S 47.2752 40.4954 73.9507
|
| 15 |
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S 47.2652 40.5317 74.0953
|
| 16 |
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S 47.2406 40.6480 74.2476
|
| 17 |
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S 47.3480 40.7039 74.2740
|
| 18 |
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S 47.4240 40.7124 74.2284
|
| 19 |
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S 47.2773 40.6964 74.1901
|
| 20 |
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S 47.1604 40.6553 74.2162
|
| 21 |
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S 47.2127 40.7152 74.2686
|
| 22 |
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S 47.4955 40.7692 74.2825
|
| 23 |
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S 47.6149 40.6800 74.3190
|
| 24 |
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S 47.7286 40.6216 74.2773
|
| 25 |
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S 47.7500 40.4833 74.2558
|
| 26 |
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S 47.7721 40.4068 74.2356
|
| 27 |
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S 47.7547 40.4473 74.2333
|
| 28 |
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S 47.6534 40.4550 74.3417
|
| 29 |
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S 47.5199 40.4601 74.4774
|
| 30 |
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S 47.5599 40.4367 74.4966
|
| 31 |
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S 47.5710 40.4328 74.5451
|
| 32 |
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S 47.5474 40.4038 74.6276
|
| 33 |
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S 47.5248 40.2764 74.7526
|
| 34 |
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S 47.4788 40.2299 75.0695
|
| 35 |
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S 47.4626 40.1824 75.3815
|
| 36 |
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S 47.5162 39.9997 75.7365
|
| 37 |
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S 47.5401 39.9070 75.9085
|
| 38 |
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S 47.5086 39.8842 75.8857
|
| 39 |
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S 47.5840 40.0598 75.7527
|
| 40 |
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S 47.5913 40.2592 75.6062
|
| 41 |
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S 47.6444 40.4111 75.6060
|
| 42 |
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S 47.6391 40.6365 75.8611
|
| 43 |
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S 47.5194 40.7805 76.0961
|
| 44 |
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S 47.3176 40.7943 76.3084
|
| 45 |
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S 47.3092 40.8236 76.5673
|
| 46 |
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S 47.3911 40.9239 76.7327
|
| 47 |
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S 47.4201 41.0187 76.6293
|
| 48 |
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S 47.5519 41.0718 76.5198
|
| 49 |
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S 47.6389 41.1428 76.4273
|
| 50 |
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S 47.6179 41.2555 76.4130
|
| 51 |
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S 47.6177 41.4222 76.4276
|
| 52 |
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S 47.6480 41.4455 76.4142
|
| 53 |
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S 47.6381 41.3989 76.4433
|
| 54 |
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S 47.6333 41.4991 76.4765
|
| 55 |
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S 47.6444 41.6212 76.5284
|
| 56 |
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S 47.7277 41.7796 76.5511
|
| 57 |
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S 47.8841 41.8761 76.4225
|
| 58 |
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S 48.0353 41.9177 76.2390
|
| 59 |
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S 48.1807 41.9497 76.2444
|
| 60 |
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S 48.3739 41.9616 76.2629
|
| 61 |
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S 48.4720 41.9895 76.3209
|
| 62 |
+
S 48.6201 42.0729 76.4394
|
| 63 |
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S 48.7354 42.2097 76.5303
|
| 64 |
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S 48.7054 42.2360 76.6924
|
| 65 |
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S 48.6621 42.2506 76.9326
|
| 66 |
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S 48.7633 42.3452 77.1670
|
| 67 |
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S 48.7917 42.4085 77.4499
|
| 68 |
+
S 48.8733 42.4495 77.6160
|
| 69 |
+
S 48.8998 42.4965 77.4979
|
| 70 |
+
S 48.9046 42.5716 77.2920
|
| 71 |
+
S 48.8549 42.6245 77.0950
|
| 72 |
+
S 48.7562 42.6744 76.9503
|
| 73 |
+
S 48.6466 42.7642 76.9499
|
| 74 |
+
S 48.5212 42.8961 77.0236
|
| 75 |
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S 48.3219 42.9914 77.0986
|
| 76 |
+
S 48.2117 43.1350 77.1785
|
| 77 |
+
S 48.1502 43.2834 77.2074
|
| 78 |
+
S 48.0670 43.3772 77.2560
|
| 79 |
+
S 48.0120 43.4966 77.4163
|
| 80 |
+
S 48.0058 43.6517 77.6300
|
1uwf_ligand_5_617_dock/MCpath8.xyz
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 47.8171 41.0918 73.9477
|
| 4 |
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S 47.7320 41.1346 73.8889
|
| 5 |
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S 47.7812 41.1336 73.8705
|
| 6 |
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S 47.8311 41.1584 73.8879
|
| 7 |
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S 47.8414 41.1532 73.9892
|
| 8 |
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S 47.9828 41.1417 74.0726
|
| 9 |
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S 48.0810 41.0456 74.1885
|
| 10 |
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S 48.1555 40.8464 74.2674
|
| 11 |
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S 48.2858 40.7435 74.2971
|
| 12 |
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S 48.3407 40.7446 74.3111
|
| 13 |
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S 48.2235 40.7051 74.3916
|
| 14 |
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S 48.1303 40.6986 74.4491
|
| 15 |
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S 48.2453 40.8655 74.5391
|
| 16 |
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S 48.3378 40.9665 74.5362
|
| 17 |
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S 48.3060 40.8658 74.4490
|
| 18 |
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S 48.2881 40.6625 74.3296
|
| 19 |
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S 48.3192 40.7303 74.2250
|
| 20 |
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S 48.4042 40.7229 74.2420
|
| 21 |
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S 48.5412 40.7483 74.2237
|
| 22 |
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S 48.6271 40.6016 74.1239
|
| 23 |
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S 48.6599 40.4525 74.1423
|
| 24 |
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S 48.8205 40.4958 74.2917
|
| 25 |
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S 48.9707 40.3690 74.4627
|
| 26 |
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S 49.0749 40.1939 74.5012
|
| 27 |
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S 49.2577 39.9842 74.4613
|
| 28 |
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S 49.4048 39.8902 74.5113
|
| 29 |
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S 49.3989 39.7149 74.6002
|
| 30 |
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S 49.2728 39.7589 74.7287
|
| 31 |
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S 49.0796 39.7410 74.9020
|
| 32 |
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S 48.9091 39.8090 75.0056
|
| 33 |
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S 48.8331 39.8786 75.1833
|
| 34 |
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S 48.8545 40.0057 75.3381
|
| 35 |
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S 48.9207 40.1591 75.2383
|
| 36 |
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S 49.0283 40.2557 75.1342
|
| 37 |
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S 49.1551 40.3186 75.2250
|
| 38 |
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S 49.2802 40.4646 75.3392
|
| 39 |
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S 49.2182 40.4893 75.2696
|
| 40 |
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S 49.0884 40.5154 75.1209
|
| 41 |
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S 49.1465 40.4860 75.1800
|
| 42 |
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S 49.2775 40.5001 75.3792
|
| 43 |
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S 49.4157 40.4975 75.5084
|
| 44 |
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S 49.5351 40.4247 75.6539
|
| 45 |
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S 49.5054 40.3633 75.8289
|
| 46 |
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S 49.5405 40.4963 75.8973
|
| 47 |
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S 49.4489 40.5608 75.9886
|
| 48 |
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S 49.4209 40.5214 76.1800
|
| 49 |
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S 49.2707 40.4439 76.4539
|
| 50 |
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S 49.0738 40.3901 76.6715
|
| 51 |
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S 48.9132 40.2726 76.7183
|
| 52 |
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S 48.7334 40.2213 76.7536
|
| 53 |
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S 48.5354 40.2452 76.6999
|
| 54 |
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S 48.2985 40.3853 76.5137
|
| 55 |
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S 48.0280 40.6085 76.5001
|
| 56 |
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S 47.7686 40.7801 76.6834
|
| 57 |
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S 47.6634 40.8802 76.6940
|
| 58 |
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S 47.6667 41.0222 76.5203
|
| 59 |
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S 47.5470 41.1486 76.4168
|
| 60 |
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S 47.4409 41.1460 76.3764
|
| 61 |
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S 47.3301 41.1333 76.2818
|
| 62 |
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S 47.2267 41.0952 76.1805
|
| 63 |
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S 47.1377 41.0740 76.1593
|
| 64 |
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S 47.1009 41.2786 76.1462
|
| 65 |
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S 47.0927 41.4615 76.2026
|
| 66 |
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S 47.0366 41.4653 76.3047
|
| 67 |
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S 47.1170 41.4366 76.3569
|
| 68 |
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S 47.2019 41.4819 76.4619
|
| 69 |
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S 47.3233 41.6318 76.5445
|
| 70 |
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S 47.4344 41.6826 76.7067
|
| 71 |
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S 47.5555 41.6161 76.8801
|
| 72 |
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S 47.6103 41.7229 77.1330
|
| 73 |
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S 47.6324 41.7516 77.4315
|
| 74 |
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S 47.7587 41.6740 77.7391
|