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- .gitattributes +50 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath1.xyz +57 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath10.xyz +145 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath11.xyz +185 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath12.xyz +41 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath13.xyz +103 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath14.xyz +141 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath15.xyz +269 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath16.xyz +93 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath17.xyz +92 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath18.xyz +169 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath19.xyz +116 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath2.xyz +367 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath20.xyz +69 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath21.xyz +201 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath22.xyz +107 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath23.xyz +55 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath24.xyz +177 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath25.xyz +65 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath26.xyz +118 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath27.xyz +61 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath28.xyz +51 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath29.xyz +55 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath3.xyz +72 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath30.xyz +90 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath31.xyz +440 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath32.xyz +88 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath33.xyz +140 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath34.xyz +74 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath35.xyz +44 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath36.xyz +63 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath37.xyz +111 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath38.xyz +52 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath39.xyz +70 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath4.xyz +136 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath40.xyz +73 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath41.xyz +322 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath42.xyz +47 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath43.xyz +73 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath44.xyz +224 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath45.xyz +131 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath46.xyz +148 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath47.xyz +74 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath48.xyz +114 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath49.xyz +178 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath5.xyz +77 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath50.xyz +150 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath6.xyz +40 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath7.xyz +58 -0
- 1clu_ligand_GppNHP_199_dock1/MCpath8.xyz +109 -0
.gitattributes
CHANGED
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@@ -157,3 +157,53 @@ Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_GppNHP_199_dock1/MCpath1.xyz
ADDED
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@@ -0,0 +1,57 @@
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S 48.3327 56.3484 52.2705
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S 48.3155 56.3896 52.3458
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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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| 56 |
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| 57 |
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1clu_ligand_GppNHP_199_dock1/MCpath10.xyz
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|
|
|
|
|
|
|
| 1 |
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143
|
| 2 |
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143
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| 3 |
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| 4 |
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| 93 |
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| 106 |
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| 145 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath11.xyz
ADDED
|
@@ -0,0 +1,185 @@
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|
| 1 |
+
183
|
| 2 |
+
183
|
| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 48 |
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| 50 |
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| 62 |
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| 63 |
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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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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 86 |
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| 106 |
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S 50.2351 56.8085 53.3318
|
| 107 |
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S 50.3356 56.7337 53.3573
|
| 108 |
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S 50.3785 56.7693 53.3953
|
| 109 |
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S 50.4961 56.7998 53.4622
|
| 110 |
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S 50.5831 56.8074 53.4871
|
| 111 |
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S 50.6224 56.8366 53.5120
|
| 112 |
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S 50.6715 56.8375 53.5881
|
| 113 |
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S 50.7425 56.8537 53.6850
|
| 114 |
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S 50.7601 56.8131 53.7712
|
| 115 |
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S 50.8293 56.8479 53.7473
|
| 116 |
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S 50.9090 56.8349 53.7223
|
| 117 |
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|
| 118 |
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|
| 119 |
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S 51.0372 56.4460 53.8189
|
| 120 |
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S 51.0124 56.3565 53.7009
|
| 121 |
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S 51.0363 56.3181 53.6119
|
| 122 |
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S 50.9418 56.3230 53.5549
|
| 123 |
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S 50.7894 56.2578 53.5070
|
| 124 |
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S 50.6143 56.1058 53.5326
|
| 125 |
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S 50.5630 55.9365 53.4823
|
| 126 |
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S 50.5008 55.8373 53.4182
|
| 127 |
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S 50.4868 55.8473 53.5535
|
| 128 |
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S 50.5564 55.8972 53.4431
|
| 129 |
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S 50.6267 55.9434 53.4735
|
| 130 |
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S 50.6161 55.9460 53.5847
|
| 131 |
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S 50.6711 55.9420 53.5456
|
| 132 |
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S 50.8253 55.9545 53.5674
|
| 133 |
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S 51.0298 55.9514 53.5456
|
| 134 |
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S 51.1786 56.1088 53.4861
|
| 135 |
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S 51.3049 56.1973 53.3883
|
| 136 |
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S 51.2467 56.2247 53.3433
|
| 137 |
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S 51.1554 56.2359 53.3228
|
| 138 |
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S 51.0396 56.2822 53.4116
|
| 139 |
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S 50.9418 56.3908 53.4379
|
| 140 |
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S 50.8601 56.5724 53.4880
|
| 141 |
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S 50.8390 56.6399 53.4276
|
| 142 |
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S 50.8508 56.5780 53.3013
|
| 143 |
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S 50.9409 56.5720 53.2168
|
| 144 |
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S 50.9356 56.5736 53.1131
|
| 145 |
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S 50.9788 56.5121 53.1159
|
| 146 |
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S 51.0397 56.4403 53.1415
|
| 147 |
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S 51.0862 56.4086 53.1982
|
| 148 |
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S 51.2094 56.4674 53.2658
|
| 149 |
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S 51.2775 56.5051 53.3435
|
| 150 |
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S 51.3104 56.4882 53.3413
|
| 151 |
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S 51.4011 56.4500 53.3732
|
| 152 |
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S 51.5053 56.4313 53.4108
|
| 153 |
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S 51.4672 56.4732 53.4353
|
| 154 |
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S 51.5083 56.4227 53.5955
|
| 155 |
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S 51.5641 56.4909 53.6207
|
| 156 |
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S 51.6364 56.5008 53.5474
|
| 157 |
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S 51.7457 56.4721 53.5781
|
| 158 |
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S 51.8165 56.3845 53.6175
|
| 159 |
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S 51.8794 56.4058 53.6684
|
| 160 |
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S 52.0135 56.4800 53.7134
|
| 161 |
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S 52.0634 56.5222 53.7417
|
| 162 |
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S 52.1021 56.5496 53.6583
|
| 163 |
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S 52.2625 56.6039 53.5370
|
| 164 |
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S 52.3594 56.7060 53.4637
|
| 165 |
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S 52.4205 56.8006 53.5007
|
| 166 |
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S 52.3873 57.0332 53.4941
|
| 167 |
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S 52.3789 57.2170 53.5072
|
| 168 |
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S 52.3295 57.3788 53.4914
|
| 169 |
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S 52.2530 57.5821 53.5167
|
| 170 |
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S 52.2040 57.7057 53.6045
|
| 171 |
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S 52.2589 57.7904 53.6761
|
| 172 |
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S 52.2185 57.8888 53.5955
|
| 173 |
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S 52.1518 57.9656 53.6131
|
| 174 |
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S 52.0193 57.9886 53.6564
|
| 175 |
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S 51.8657 57.9813 53.6557
|
| 176 |
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S 51.7093 57.8403 53.7197
|
| 177 |
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S 51.5265 57.7912 53.7350
|
| 178 |
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S 51.3262 57.8294 53.7173
|
| 179 |
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S 51.0986 57.8878 53.7061
|
| 180 |
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S 50.9414 57.9857 53.7405
|
| 181 |
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S 50.9276 58.1058 53.7887
|
| 182 |
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S 50.9305 58.1466 53.8441
|
| 183 |
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S 50.8729 58.2192 53.8653
|
| 184 |
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S 50.8031 58.1086 53.9361
|
| 185 |
+
S 50.7620 58.2014 54.0182
|
1clu_ligand_GppNHP_199_dock1/MCpath12.xyz
ADDED
|
@@ -0,0 +1,41 @@
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| 1 |
+
39
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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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S 47.9491 55.8538 52.3396
|
| 7 |
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S 47.9684 55.8981 52.2917
|
| 8 |
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|
| 9 |
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S 47.8783 55.9229 52.2579
|
| 10 |
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S 47.8045 55.8489 52.3376
|
| 11 |
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S 47.7760 55.9315 52.4319
|
| 12 |
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S 47.8072 55.9692 52.4954
|
| 13 |
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S 47.7873 55.9003 52.4533
|
| 14 |
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S 47.8148 55.9319 52.5158
|
| 15 |
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S 47.8558 55.9347 52.6309
|
| 16 |
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S 47.8609 55.9240 52.6496
|
| 17 |
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S 47.9445 55.9209 52.5976
|
| 18 |
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S 48.0172 55.9590 52.5586
|
| 19 |
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S 48.0871 56.0033 52.4826
|
| 20 |
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S 48.1632 56.0590 52.3986
|
| 21 |
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S 48.3088 56.1560 52.4589
|
| 22 |
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S 48.4222 56.1857 52.5713
|
| 23 |
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S 48.4791 56.2091 52.6311
|
| 24 |
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S 48.4095 56.1501 52.6941
|
| 25 |
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S 48.3585 56.1865 52.7235
|
| 26 |
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S 48.4182 56.2104 52.6910
|
| 27 |
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S 48.3942 56.1978 52.7011
|
| 28 |
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S 48.3878 56.2460 52.7096
|
| 29 |
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S 48.4831 56.2884 52.7569
|
| 30 |
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S 48.5948 56.2933 52.7838
|
| 31 |
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S 48.6931 56.3771 52.8030
|
| 32 |
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S 48.7719 56.4758 52.8027
|
| 33 |
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S 48.8201 56.4509 52.8638
|
| 34 |
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S 48.8305 56.3715 52.9192
|
| 35 |
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S 48.7859 56.3700 52.9821
|
| 36 |
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S 48.7223 56.3226 53.1090
|
| 37 |
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S 48.6935 56.3883 53.2435
|
| 38 |
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S 48.6447 56.4359 53.4747
|
| 39 |
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S 48.6410 56.3271 53.6774
|
| 40 |
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S 48.6714 56.3354 53.7837
|
| 41 |
+
S 48.7285 56.2805 53.8889
|
1clu_ligand_GppNHP_199_dock1/MCpath13.xyz
ADDED
|
@@ -0,0 +1,103 @@
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| 1 |
+
101
|
| 2 |
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101
|
| 3 |
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| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 48.0441 55.9168 52.3416
|
| 11 |
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S 48.0620 55.8949 52.4129
|
| 12 |
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S 48.1016 55.9362 52.4388
|
| 13 |
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S 48.1751 56.0352 52.4513
|
| 14 |
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S 48.2770 56.1197 52.4735
|
| 15 |
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S 48.3992 56.2609 52.4742
|
| 16 |
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S 48.4778 56.2551 52.4568
|
| 17 |
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S 48.5159 56.1672 52.4657
|
| 18 |
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S 48.4493 55.9979 52.5148
|
| 19 |
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S 48.4145 55.9593 52.4470
|
| 20 |
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S 48.4209 56.0670 52.4726
|
| 21 |
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S 48.3334 56.1792 52.4579
|
| 22 |
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S 48.2706 56.2064 52.4816
|
| 23 |
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S 48.3833 56.2242 52.5991
|
| 24 |
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S 48.4749 56.3173 52.7043
|
| 25 |
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S 48.5195 56.3926 52.7224
|
| 26 |
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S 48.5489 56.3310 52.6880
|
| 27 |
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S 48.5490 56.2710 52.6739
|
| 28 |
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S 48.5664 56.2949 52.6518
|
| 29 |
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S 48.5746 56.3061 52.7053
|
| 30 |
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S 48.5941 56.3708 52.7252
|
| 31 |
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S 48.5481 56.3356 52.7856
|
| 32 |
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S 48.4897 56.3367 52.9306
|
| 33 |
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S 48.5203 56.3123 53.1418
|
| 34 |
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S 48.5734 56.3267 53.2854
|
| 35 |
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S 48.6776 56.3388 53.4162
|
| 36 |
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|
| 37 |
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|
| 38 |
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S 48.9717 56.3718 53.7816
|
| 39 |
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S 48.9913 56.2806 53.8144
|
| 40 |
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S 49.1290 56.1994 53.8093
|
| 41 |
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S 49.2707 56.1672 53.6606
|
| 42 |
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S 49.3853 56.1353 53.5150
|
| 43 |
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S 49.4352 56.0563 53.4106
|
| 44 |
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S 49.5366 56.1093 53.2895
|
| 45 |
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S 49.6715 56.2092 53.2657
|
| 46 |
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|
| 47 |
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S 49.7541 56.3132 53.3367
|
| 48 |
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S 49.8473 56.3210 53.3350
|
| 49 |
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S 49.8880 56.3269 53.3264
|
| 50 |
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S 49.9221 56.3585 53.2995
|
| 51 |
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S 49.9780 56.4116 53.2397
|
| 52 |
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S 50.0576 56.4069 53.2350
|
| 53 |
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S 50.1255 56.3657 53.2630
|
| 54 |
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S 50.0766 56.3508 53.2899
|
| 55 |
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S 50.0065 56.2670 53.3069
|
| 56 |
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S 49.9698 56.1403 53.3043
|
| 57 |
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S 49.9061 56.0741 53.4358
|
| 58 |
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S 49.8199 56.0657 53.4469
|
| 59 |
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S 49.7580 56.1170 53.3632
|
| 60 |
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S 49.7360 56.1673 53.3236
|
| 61 |
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S 49.7459 56.2664 53.3445
|
| 62 |
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S 49.7999 56.3278 53.3874
|
| 63 |
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S 49.8593 56.3936 53.3582
|
| 64 |
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S 49.9850 56.4168 53.2418
|
| 65 |
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S 50.1351 56.4246 53.1551
|
| 66 |
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S 50.2128 56.3160 53.2145
|
| 67 |
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S 50.2431 56.3127 53.2378
|
| 68 |
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S 50.3096 56.3384 53.2775
|
| 69 |
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S 50.3147 56.2714 53.2540
|
| 70 |
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S 50.2974 56.1751 53.3677
|
| 71 |
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S 50.2227 56.1519 53.4645
|
| 72 |
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S 50.2231 56.1310 53.5113
|
| 73 |
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S 50.2518 56.2254 53.5043
|
| 74 |
+
S 50.3695 56.3448 53.4696
|
| 75 |
+
S 50.5928 56.4092 53.5656
|
| 76 |
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S 50.7256 56.5390 53.5286
|
| 77 |
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S 50.8736 56.4937 53.5348
|
| 78 |
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S 50.9640 56.5035 53.5093
|
| 79 |
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S 51.0449 56.4375 53.5034
|
| 80 |
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S 51.1290 56.4913 53.4858
|
| 81 |
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S 51.1463 56.5266 53.4942
|
| 82 |
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S 51.1849 56.5564 53.5534
|
| 83 |
+
S 51.2349 56.5561 53.4775
|
| 84 |
+
S 51.2825 56.4904 53.4772
|
| 85 |
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S 51.2568 56.4667 53.5549
|
| 86 |
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S 51.2935 56.3998 53.5703
|
| 87 |
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S 51.3285 56.2796 53.5733
|
| 88 |
+
S 51.4169 56.2257 53.6493
|
| 89 |
+
S 51.4517 56.1888 53.6607
|
| 90 |
+
S 51.5024 56.2812 53.7090
|
| 91 |
+
S 51.5897 56.4289 53.7508
|
| 92 |
+
S 51.6564 56.4762 53.8640
|
| 93 |
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S 51.7098 56.5024 54.1726
|
| 94 |
+
S 51.7343 56.5745 54.3804
|
| 95 |
+
S 51.6707 56.6513 54.5740
|
| 96 |
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S 51.7072 56.7649 54.6010
|
| 97 |
+
S 51.6744 56.8269 54.6268
|
| 98 |
+
S 51.6083 56.8851 54.6924
|
| 99 |
+
S 51.4606 57.0323 54.7306
|
| 100 |
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S 51.3332 57.1411 54.7592
|
| 101 |
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S 51.2408 57.3129 54.6969
|
| 102 |
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S 51.2392 57.4881 54.7649
|
| 103 |
+
S 51.2343 57.5156 54.8707
|
1clu_ligand_GppNHP_199_dock1/MCpath14.xyz
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
139
|
| 2 |
+
139
|
| 3 |
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S 47.8987 55.6765 52.2591
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 48.5421 55.5002 52.3080
|
| 33 |
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S 48.6400 55.4630 52.4314
|
| 34 |
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| 35 |
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| 36 |
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| 37 |
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S 48.8242 55.4360 52.6492
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| 38 |
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S 48.8908 55.4530 52.6390
|
| 39 |
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S 49.0087 55.4687 52.6157
|
| 40 |
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S 49.2077 55.6013 52.5717
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| 41 |
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S 49.3429 55.6769 52.5675
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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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S 49.7119 55.9408 52.8403
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| 49 |
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S 49.6035 56.1219 52.7983
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| 50 |
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| 51 |
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S 49.5202 56.4170 53.1537
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| 52 |
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S 49.5136 56.4224 53.2882
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| 53 |
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S 49.5239 56.3646 53.4002
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| 54 |
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| 55 |
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S 49.5251 56.3663 53.5492
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| 56 |
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S 49.4666 56.3974 53.6044
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| 57 |
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| 58 |
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| 59 |
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S 49.3568 56.3823 53.6930
|
| 60 |
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S 49.4252 56.3688 53.7459
|
| 61 |
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S 49.5297 56.3566 53.7000
|
| 62 |
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S 49.6108 56.3753 53.6549
|
| 63 |
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S 49.5053 56.3798 53.6111
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| 64 |
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| 65 |
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S 49.2935 56.6190 53.4074
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| 66 |
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S 49.3767 56.7182 53.3389
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| 67 |
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| 68 |
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S 49.4557 56.8269 53.2283
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| 69 |
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S 49.4608 56.8349 53.0512
|
| 70 |
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S 49.4443 56.9046 52.8353
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| 71 |
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S 49.4128 56.9709 52.7024
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| 72 |
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S 49.3731 56.9939 52.5605
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| 73 |
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S 49.3746 56.9614 52.5141
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| 74 |
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S 49.4385 56.9291 52.4683
|
| 75 |
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S 49.4645 56.8574 52.4828
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| 76 |
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S 49.4692 56.8095 52.5037
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| 77 |
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S 49.4519 56.8106 52.5187
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| 78 |
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S 49.3328 56.9412 52.4548
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| 79 |
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S 49.3573 57.0011 52.3647
|
| 80 |
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S 49.4183 57.1502 52.3428
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| 81 |
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S 49.3646 57.2577 52.4525
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| 82 |
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S 49.3747 57.3647 52.4794
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| 83 |
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S 49.3063 57.4087 52.5700
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| 84 |
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S 49.3397 57.4485 52.5609
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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 49.3821 57.5252 52.5297
|
| 89 |
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S 49.3647 57.5536 52.6553
|
| 90 |
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S 49.4343 57.5745 52.7420
|
| 91 |
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S 49.4716 57.5770 52.6804
|
| 92 |
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S 49.4928 57.4282 52.7065
|
| 93 |
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S 49.4677 57.2778 52.6247
|
| 94 |
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S 49.4803 57.2009 52.5345
|
| 95 |
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S 49.4924 57.1362 52.4658
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| 96 |
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S 49.4558 57.1551 52.4618
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| 97 |
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S 49.3803 57.2033 52.5157
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| 98 |
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S 49.3235 57.2247 52.5945
|
| 99 |
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S 49.4121 57.3411 52.6148
|
| 100 |
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S 49.4972 57.4049 52.7217
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| 101 |
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S 49.5162 57.4386 52.7288
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| 102 |
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S 49.5824 57.4362 52.7082
|
| 103 |
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S 49.5594 57.5725 52.6567
|
| 104 |
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S 49.5643 57.6439 52.6843
|
| 105 |
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S 49.6474 57.7196 52.7458
|
| 106 |
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S 49.6743 57.8598 52.7987
|
| 107 |
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S 49.6736 57.9573 52.7879
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| 108 |
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S 49.6668 58.1096 52.7462
|
| 109 |
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S 49.6297 58.2556 52.7571
|
| 110 |
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S 49.6296 58.3217 52.7124
|
| 111 |
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S 49.5322 58.3199 52.6679
|
| 112 |
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S 49.5105 58.4196 52.6518
|
| 113 |
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S 49.4869 58.6059 52.6375
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| 114 |
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S 49.4544 58.7225 52.6610
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| 115 |
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S 49.4438 58.6706 52.7374
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| 116 |
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S 49.4281 58.7149 52.7978
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| 117 |
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S 49.5159 58.6178 52.8163
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| 118 |
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S 49.5752 58.5361 52.7787
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| 119 |
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S 49.6296 58.5475 52.6779
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| 120 |
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S 49.5963 58.5436 52.6466
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| 121 |
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S 49.5746 58.4882 52.6594
|
| 122 |
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S 49.5415 58.5030 52.6240
|
| 123 |
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S 49.4448 58.4571 52.5649
|
| 124 |
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S 49.3551 58.4314 52.5343
|
| 125 |
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S 49.1887 58.5357 52.4606
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| 126 |
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S 49.1461 58.6122 52.4416
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| 127 |
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S 49.1960 58.7059 52.4516
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| 128 |
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S 49.1626 58.7088 52.4702
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| 129 |
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S 49.1699 58.7453 52.5352
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| 130 |
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S 49.1857 58.8269 52.5914
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| 131 |
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S 49.1641 58.9767 52.6455
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| 132 |
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S 49.0537 59.1081 52.7606
|
| 133 |
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S 49.1137 59.2273 52.9738
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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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S 49.3228 59.2123 53.8016
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| 141 |
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S 49.3377 59.3256 53.8841
|
1clu_ligand_GppNHP_199_dock1/MCpath15.xyz
ADDED
|
@@ -0,0 +1,269 @@
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|
| 1 |
+
267
|
| 2 |
+
267
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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S 48.4082 56.0389 52.3549
|
| 30 |
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|
| 31 |
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S 48.5346 56.1965 52.4166
|
| 32 |
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S 48.5725 56.2518 52.4190
|
| 33 |
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S 48.5448 56.2236 52.4350
|
| 34 |
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S 48.5832 56.2167 52.3202
|
| 35 |
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|
| 36 |
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S 48.7904 56.2150 52.3770
|
| 37 |
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S 48.8270 56.2573 52.4423
|
| 38 |
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S 48.8535 56.4038 52.4622
|
| 39 |
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S 48.9401 56.4219 52.5757
|
| 40 |
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S 49.0529 56.4802 52.6679
|
| 41 |
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S 49.0990 56.4208 52.7227
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| 42 |
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S 49.0956 56.3898 52.7708
|
| 43 |
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S 49.1235 56.3605 52.8545
|
| 44 |
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S 49.2008 56.3429 52.9933
|
| 45 |
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|
| 46 |
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S 49.3653 56.3764 53.1735
|
| 47 |
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S 49.4110 56.3599 53.2577
|
| 48 |
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S 49.4239 56.3347 53.3348
|
| 49 |
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S 49.4026 56.2917 53.3308
|
| 50 |
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S 49.3965 56.3197 53.4483
|
| 51 |
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S 49.4864 56.3422 53.5321
|
| 52 |
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S 49.4222 56.3342 53.5835
|
| 53 |
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S 49.3146 56.3554 53.6248
|
| 54 |
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S 49.2849 56.3588 53.6044
|
| 55 |
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S 49.3347 56.3689 53.5653
|
| 56 |
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S 49.3412 56.3991 53.5123
|
| 57 |
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S 49.3809 56.4342 53.4078
|
| 58 |
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|
| 59 |
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S 49.5591 56.3640 53.3943
|
| 60 |
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S 49.6008 56.3584 53.5071
|
| 61 |
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S 49.5983 56.3705 53.5596
|
| 62 |
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S 49.6420 56.2922 53.6271
|
| 63 |
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S 49.6285 56.3026 53.7106
|
| 64 |
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S 49.5945 56.3267 53.7353
|
| 65 |
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|
| 66 |
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S 49.5115 56.4995 53.5814
|
| 67 |
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|
| 68 |
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| 268 |
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| 269 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath16.xyz
ADDED
|
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| 1 |
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91
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| 2 |
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91
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| 20 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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| 33 |
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| 40 |
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| 41 |
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| 42 |
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| 48 |
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| 49 |
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| 50 |
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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 48.2775 57.7585 53.1915
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| 73 |
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S 48.2256 57.7491 53.2510
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| 74 |
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| 75 |
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S 48.2718 57.8566 53.2725
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| 76 |
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| 77 |
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S 48.4458 57.9415 53.3265
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| 78 |
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S 48.4093 57.9717 53.3165
|
| 79 |
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S 48.3385 57.8874 53.3209
|
| 80 |
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S 48.2432 57.8532 53.3753
|
| 81 |
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S 48.2039 57.9702 53.4435
|
| 82 |
+
S 48.2009 58.0600 53.5601
|
| 83 |
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S 48.1347 58.2158 53.6458
|
| 84 |
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S 48.0759 58.3505 53.6893
|
| 85 |
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S 48.0204 58.4452 53.6765
|
| 86 |
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S 48.0073 58.4005 53.6550
|
| 87 |
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S 48.1087 58.2713 53.7096
|
| 88 |
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S 48.1891 58.3337 53.7511
|
| 89 |
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S 48.2699 58.3069 53.7605
|
| 90 |
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S 48.2506 58.3441 53.7337
|
| 91 |
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S 48.2977 58.3656 53.7491
|
| 92 |
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S 48.3846 58.3821 53.8060
|
| 93 |
+
S 48.4790 58.5267 53.8436
|
1clu_ligand_GppNHP_199_dock1/MCpath17.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 1 |
+
90
|
| 2 |
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90
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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| 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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S 48.4880 56.5427 52.6523
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| 61 |
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S 48.5761 56.5769 52.6202
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| 62 |
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S 48.7118 56.6013 52.5599
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| 63 |
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S 48.6847 56.5325 52.5478
|
| 64 |
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S 48.5096 56.3771 52.5628
|
| 65 |
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|
| 66 |
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|
| 67 |
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S 48.2597 56.4716 52.6676
|
| 68 |
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S 48.3119 56.5135 52.6723
|
| 69 |
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S 48.2994 56.4903 52.6330
|
| 70 |
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S 48.3018 56.4450 52.6431
|
| 71 |
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S 48.3176 56.3592 52.6399
|
| 72 |
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S 48.4391 56.3370 52.6081
|
| 73 |
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S 48.5842 56.4401 52.5678
|
| 74 |
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S 48.5829 56.5293 52.5634
|
| 75 |
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S 48.5725 56.5937 52.5731
|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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S 48.4884 57.6920 52.6621
|
| 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 48.0643 57.6851 52.6607
|
| 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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S 47.9790 57.8169 53.8271
|
1clu_ligand_GppNHP_199_dock1/MCpath18.xyz
ADDED
|
@@ -0,0 +1,169 @@
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|
| 1 |
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167
|
| 2 |
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167
|
| 3 |
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| 118 |
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S 45.6058 57.1708 53.2083
|
| 119 |
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S 45.3705 57.1045 53.2125
|
| 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 44.9329 57.2888 52.9374
|
| 127 |
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S 44.8713 57.3165 52.9450
|
| 128 |
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S 44.8943 57.4103 52.9958
|
| 129 |
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S 44.9189 57.4805 53.0866
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| 130 |
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S 44.9115 57.5514 53.0624
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| 131 |
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S 44.8710 57.5515 53.1620
|
| 132 |
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S 44.8292 57.5240 53.1841
|
| 133 |
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S 44.8580 57.5700 53.1289
|
| 134 |
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S 44.8031 57.6115 53.1623
|
| 135 |
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S 44.7262 57.5689 53.1821
|
| 136 |
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S 44.6416 57.5015 53.1643
|
| 137 |
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S 44.6136 57.4997 53.1655
|
| 138 |
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S 44.4938 57.5563 53.2655
|
| 139 |
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S 44.4147 57.5806 53.2555
|
| 140 |
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S 44.3892 57.5302 53.2922
|
| 141 |
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S 44.4224 57.4567 53.5103
|
| 142 |
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S 44.4638 57.4113 53.6414
|
| 143 |
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S 44.4102 57.3694 53.6513
|
| 144 |
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S 44.3712 57.4069 53.7306
|
| 145 |
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S 44.3259 57.4968 53.7307
|
| 146 |
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S 44.2590 57.5537 53.7792
|
| 147 |
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S 44.2264 57.5875 53.7743
|
| 148 |
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S 44.2285 57.6016 53.8039
|
| 149 |
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S 44.2743 57.6349 53.7851
|
| 150 |
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S 44.3219 57.7375 53.7495
|
| 151 |
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S 44.4303 57.8856 53.7260
|
| 152 |
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S 44.6230 58.0827 53.7780
|
| 153 |
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S 44.7423 58.2671 53.8200
|
| 154 |
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S 44.8208 58.4959 53.9350
|
| 155 |
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S 44.9447 58.6461 54.0837
|
| 156 |
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S 45.0406 58.6570 54.2476
|
| 157 |
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S 45.0584 58.5466 54.3029
|
| 158 |
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S 44.9874 58.4864 54.3757
|
| 159 |
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S 44.9509 58.5434 54.4598
|
| 160 |
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S 44.9630 58.6139 54.4395
|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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|
| 165 |
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| 166 |
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|
| 167 |
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|
| 168 |
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S 45.6576 58.6834 54.2165
|
| 169 |
+
S 45.6764 58.7294 54.1400
|
1clu_ligand_GppNHP_199_dock1/MCpath19.xyz
ADDED
|
@@ -0,0 +1,116 @@
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| 1 |
+
114
|
| 2 |
+
114
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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|
| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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S 48.6611 57.9323 53.7107
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath2.xyz
ADDED
|
@@ -0,0 +1,367 @@
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| 1 |
+
365
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365
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| 348 |
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| 349 |
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| 350 |
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| 351 |
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| 352 |
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| 353 |
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| 354 |
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| 355 |
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| 356 |
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| 357 |
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| 358 |
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| 359 |
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| 360 |
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| 361 |
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| 362 |
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| 363 |
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| 364 |
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| 365 |
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| 366 |
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| 367 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath20.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
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67
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67
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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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S 48.8742 55.5323 52.5563
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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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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 53 |
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| 55 |
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|
| 69 |
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1clu_ligand_GppNHP_199_dock1/MCpath21.xyz
ADDED
|
@@ -0,0 +1,201 @@
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| 1 |
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199
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199
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| 18 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 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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| 40 |
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| 41 |
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| 42 |
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| 48 |
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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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S 50.0333 56.3592 53.5135
|
| 75 |
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S 50.1394 56.3688 53.5216
|
| 76 |
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| 192 |
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| 201 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath22.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
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105
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105
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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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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| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 106 |
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|
| 107 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath23.xyz
ADDED
|
@@ -0,0 +1,55 @@
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| 1 |
+
53
|
| 2 |
+
53
|
| 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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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 54 |
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| 55 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath24.xyz
ADDED
|
@@ -0,0 +1,177 @@
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| 1 |
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175
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| 2 |
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175
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1clu_ligand_GppNHP_199_dock1/MCpath25.xyz
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
+
63
|
| 2 |
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63
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| 3 |
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| 4 |
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| 14 |
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| 15 |
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| 20 |
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| 21 |
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| 22 |
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S 48.3571 56.3503 52.6954
|
| 23 |
+
S 48.2559 56.3966 52.5774
|
| 24 |
+
S 48.2598 56.3254 52.5752
|
| 25 |
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S 48.3350 56.2802 52.6606
|
| 26 |
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S 48.3774 56.2407 52.6928
|
| 27 |
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S 48.4452 56.2836 52.6120
|
| 28 |
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S 48.4099 56.3140 52.5704
|
| 29 |
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S 48.4052 56.3301 52.5776
|
| 30 |
+
S 48.3381 56.2660 52.6905
|
| 31 |
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S 48.3952 56.2595 52.6869
|
| 32 |
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S 48.5189 56.2442 52.5722
|
| 33 |
+
S 48.5454 56.1723 52.4933
|
| 34 |
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S 48.5147 56.1488 52.4660
|
| 35 |
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S 48.4452 56.1760 52.4975
|
| 36 |
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S 48.4938 56.2182 52.5160
|
| 37 |
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S 48.5697 56.2264 52.6203
|
| 38 |
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S 48.6369 56.2590 52.7134
|
| 39 |
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S 48.6664 56.3200 52.7631
|
| 40 |
+
S 48.7006 56.2765 52.7105
|
| 41 |
+
S 48.7017 56.2580 52.7402
|
| 42 |
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S 48.6876 56.4108 52.7874
|
| 43 |
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S 48.7227 56.4870 52.7245
|
| 44 |
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S 48.7195 56.4858 52.7044
|
| 45 |
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S 48.7096 56.3975 52.6946
|
| 46 |
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S 48.6630 56.3281 52.6370
|
| 47 |
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S 48.5638 56.3192 52.6279
|
| 48 |
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S 48.4403 56.3763 52.5210
|
| 49 |
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S 48.4188 56.4227 52.4647
|
| 50 |
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S 48.4447 56.4384 52.3704
|
| 51 |
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S 48.5316 56.4750 52.3270
|
| 52 |
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S 48.5868 56.4778 52.2640
|
| 53 |
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S 48.6077 56.4203 52.2910
|
| 54 |
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S 48.6505 56.2990 52.3032
|
| 55 |
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S 48.6368 56.2670 52.2176
|
| 56 |
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S 48.6873 56.3151 52.2184
|
| 57 |
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S 48.7034 56.3147 52.3364
|
| 58 |
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S 48.6337 56.2684 52.4754
|
| 59 |
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S 48.5983 56.3202 52.6675
|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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S 48.6069 56.4419 53.3173
|
| 64 |
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S 48.7192 56.5366 53.5893
|
| 65 |
+
S 48.8837 56.6161 53.9306
|
1clu_ligand_GppNHP_199_dock1/MCpath26.xyz
ADDED
|
@@ -0,0 +1,118 @@
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|
| 1 |
+
116
|
| 2 |
+
116
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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|
| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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| 88 |
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|
| 89 |
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S 48.4109 56.6123 52.3271
|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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S 48.3936 57.0824 52.4590
|
| 94 |
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|
| 95 |
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|
| 96 |
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| 97 |
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| 98 |
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|
| 99 |
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S 48.0095 57.6876 53.3891
|
| 100 |
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S 48.1301 57.7174 53.6252
|
| 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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S 48.5773 57.8780 53.8264
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| 107 |
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|
| 108 |
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|
| 109 |
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S 48.4004 57.8437 53.5754
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath27.xyz
ADDED
|
@@ -0,0 +1,61 @@
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| 1 |
+
59
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| 2 |
+
59
|
| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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| 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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S 49.3112 56.3939 53.4654
|
| 52 |
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|
| 53 |
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S 49.4784 56.5849 53.5320
|
| 54 |
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S 49.6095 56.5927 53.5945
|
| 55 |
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|
| 56 |
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S 49.5878 56.5757 53.6533
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath28.xyz
ADDED
|
@@ -0,0 +1,51 @@
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| 1 |
+
49
|
| 2 |
+
49
|
| 3 |
+
S 48.0341 55.6985 52.4620
|
| 4 |
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S 48.0683 55.7931 52.3784
|
| 5 |
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|
| 6 |
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S 48.0582 55.8178 52.3893
|
| 7 |
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S 48.0865 55.8520 52.3581
|
| 8 |
+
S 48.1644 55.9133 52.3784
|
| 9 |
+
S 48.2122 55.8492 52.3956
|
| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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S 48.3969 56.1532 52.5435
|
| 27 |
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|
| 28 |
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S 48.4736 56.1186 52.3492
|
| 29 |
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|
| 30 |
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|
| 31 |
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S 48.7064 56.4463 52.4157
|
| 32 |
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S 48.7283 56.5454 52.4796
|
| 33 |
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S 48.8023 56.5168 52.4305
|
| 34 |
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S 48.7468 56.4631 52.4863
|
| 35 |
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S 48.7028 56.4427 52.5525
|
| 36 |
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S 48.6880 56.5010 52.5639
|
| 37 |
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S 48.6911 56.5144 52.5693
|
| 38 |
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S 48.6201 56.4873 52.6306
|
| 39 |
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S 48.5142 56.5274 52.6650
|
| 40 |
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S 48.5525 56.5336 52.5884
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath29.xyz
ADDED
|
@@ -0,0 +1,55 @@
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| 1 |
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53
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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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| 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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| 53 |
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| 55 |
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1clu_ligand_GppNHP_199_dock1/MCpath3.xyz
ADDED
|
@@ -0,0 +1,72 @@
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| 1 |
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| 23 |
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| 24 |
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| 26 |
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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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| 67 |
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| 71 |
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| 72 |
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1clu_ligand_GppNHP_199_dock1/MCpath30.xyz
ADDED
|
@@ -0,0 +1,90 @@
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| 1 |
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88
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| 19 |
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| 22 |
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| 32 |
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| 33 |
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| 39 |
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| 40 |
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| 48 |
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| 50 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 63 |
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| 64 |
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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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1clu_ligand_GppNHP_199_dock1/MCpath31.xyz
ADDED
|
@@ -0,0 +1,440 @@
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| 1 |
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438
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| 2 |
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438
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| 3 |
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| 27 |
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| 28 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath32.xyz
ADDED
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|
| 1 |
+
86
|
| 2 |
+
86
|
| 3 |
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S 48.0109 55.7853 52.5159
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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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S 48.3531 56.1729 52.5746
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| 24 |
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S 48.3620 56.1629 52.4942
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| 25 |
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S 48.4050 56.1952 52.4738
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| 26 |
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S 48.5075 56.2041 52.4347
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| 27 |
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S 48.6015 56.1453 52.4881
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| 28 |
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S 48.6547 56.0800 52.5396
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| 29 |
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S 48.6144 56.0862 52.4569
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| 30 |
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S 48.5190 56.1022 52.4286
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| 31 |
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S 48.5418 56.1048 52.3069
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| 32 |
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S 48.5341 56.2036 52.3676
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| 33 |
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S 48.5331 56.2655 52.4476
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| 34 |
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| 35 |
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|
| 36 |
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S 48.7978 56.1781 52.7008
|
| 37 |
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S 48.7256 56.1176 52.8034
|
| 38 |
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S 48.6599 56.0930 52.8535
|
| 39 |
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S 48.7202 56.0188 52.8813
|
| 40 |
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S 48.8473 56.0392 52.9242
|
| 41 |
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| 42 |
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S 49.0313 56.0600 52.7607
|
| 43 |
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S 49.1581 56.0477 52.7229
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| 44 |
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S 49.3244 56.0585 52.6948
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| 45 |
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S 49.3985 56.0757 52.7157
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| 46 |
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S 49.4117 56.0738 52.8012
|
| 47 |
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S 49.5478 56.1620 52.8479
|
| 48 |
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S 49.6433 56.2794 52.9046
|
| 49 |
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S 49.6333 56.3231 52.9471
|
| 50 |
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S 49.5515 56.3136 53.0896
|
| 51 |
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S 49.4150 56.2914 53.1755
|
| 52 |
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S 49.3929 56.3278 53.1820
|
| 53 |
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S 49.3767 56.2961 53.2809
|
| 54 |
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S 49.3675 56.2723 53.4107
|
| 55 |
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S 49.3917 56.2411 53.6191
|
| 56 |
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S 49.4390 56.2521 53.6194
|
| 57 |
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S 49.4766 56.2285 53.6521
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| 58 |
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S 49.5939 56.2581 53.7586
|
| 59 |
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S 49.7589 56.1552 53.8481
|
| 60 |
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S 49.8766 56.0933 53.7559
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| 61 |
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S 49.9316 56.0715 53.7087
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| 62 |
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S 50.0093 56.0103 53.6706
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| 63 |
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S 50.0914 55.9930 53.6566
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| 64 |
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S 50.1632 55.9547 53.6515
|
| 65 |
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S 50.2815 56.0345 53.6559
|
| 66 |
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S 50.4045 56.0704 53.5714
|
| 67 |
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S 50.5242 56.1040 53.5042
|
| 68 |
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S 50.6211 56.1074 53.4488
|
| 69 |
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S 50.6941 56.1177 53.5029
|
| 70 |
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S 50.6806 56.2328 53.6126
|
| 71 |
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S 50.6139 56.2636 53.6656
|
| 72 |
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S 50.5116 56.3688 53.6961
|
| 73 |
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S 50.5213 56.4886 53.6724
|
| 74 |
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S 50.5318 56.5762 53.6048
|
| 75 |
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S 50.5553 56.5097 53.5313
|
| 76 |
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S 50.6535 56.4230 53.4769
|
| 77 |
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S 50.7083 56.3570 53.4706
|
| 78 |
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S 50.7187 56.2437 53.4798
|
| 79 |
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S 50.5815 56.1854 53.5056
|
| 80 |
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S 50.4426 56.2304 53.5783
|
| 81 |
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S 50.4131 56.3277 53.6329
|
| 82 |
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S 50.5058 56.3812 53.7068
|
| 83 |
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S 50.5362 56.3643 53.8036
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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S 49.8262 56.3384 54.0030
|
| 88 |
+
S 49.7114 56.3272 54.1120
|
1clu_ligand_GppNHP_199_dock1/MCpath33.xyz
ADDED
|
@@ -0,0 +1,140 @@
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|
| 1 |
+
138
|
| 2 |
+
138
|
| 3 |
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S 47.8373 55.6923 52.3429
|
| 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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| 13 |
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| 14 |
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| 15 |
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| 18 |
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| 19 |
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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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S 48.6549 56.3270 52.7125
|
| 32 |
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S 48.6378 56.2565 52.6005
|
| 33 |
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S 48.6356 56.1805 52.5006
|
| 34 |
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S 48.6577 56.1250 52.3696
|
| 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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S 50.0595 56.1615 52.5778
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| 54 |
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S 50.0676 55.9933 52.6300
|
| 55 |
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S 50.1007 55.8571 52.7614
|
| 56 |
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|
| 57 |
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|
| 58 |
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S 50.3066 55.9734 52.7412
|
| 59 |
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|
| 60 |
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|
| 61 |
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S 50.6711 56.3094 52.6786
|
| 62 |
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S 50.7528 56.2847 52.6478
|
| 63 |
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S 50.8142 56.2335 52.6010
|
| 64 |
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S 50.8683 56.2937 52.6074
|
| 65 |
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S 50.8961 56.3558 52.6544
|
| 66 |
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S 50.9751 56.3929 52.5829
|
| 67 |
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S 51.0158 56.3818 52.5684
|
| 68 |
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S 51.0422 56.3301 52.5558
|
| 69 |
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S 50.9568 56.2484 52.5504
|
| 70 |
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S 50.7879 56.2592 52.5574
|
| 71 |
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S 50.7108 56.2749 52.5923
|
| 72 |
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|
| 73 |
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S 50.5302 56.3301 52.4600
|
| 74 |
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S 50.4666 56.3600 52.4413
|
| 75 |
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S 50.4516 56.4079 52.4629
|
| 76 |
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S 50.4589 56.4456 52.4646
|
| 77 |
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S 50.4940 56.4764 52.4657
|
| 78 |
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S 50.5497 56.5321 52.3830
|
| 79 |
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S 50.5308 56.5110 52.3039
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| 80 |
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S 50.5452 56.5780 52.2398
|
| 81 |
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S 50.6071 56.5448 52.4370
|
| 82 |
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S 50.6793 56.5438 52.4710
|
| 83 |
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S 50.7138 56.4925 52.3353
|
| 84 |
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S 50.6742 56.5055 52.2866
|
| 85 |
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S 50.6502 56.5471 52.3109
|
| 86 |
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S 50.6685 56.5554 52.3252
|
| 87 |
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S 50.7865 56.6194 52.3520
|
| 88 |
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S 50.8650 56.6506 52.3606
|
| 89 |
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S 50.9240 56.6033 52.3852
|
| 90 |
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S 50.9804 56.4739 52.4168
|
| 91 |
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S 50.9829 56.3645 52.5030
|
| 92 |
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S 51.1082 56.3018 52.5224
|
| 93 |
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S 51.2755 56.3029 52.4757
|
| 94 |
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S 51.4161 56.2873 52.4810
|
| 95 |
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S 51.5725 56.3567 52.4920
|
| 96 |
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|
| 97 |
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|
| 98 |
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S 51.7533 56.3635 52.6075
|
| 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 51.4941 56.4901 52.2966
|
| 106 |
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S 51.5132 56.4086 52.2472
|
| 107 |
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S 51.4773 56.4472 52.2738
|
| 108 |
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S 51.5125 56.3966 52.3618
|
| 109 |
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S 51.6049 56.4535 52.4144
|
| 110 |
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S 51.6388 56.4895 52.5107
|
| 111 |
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S 51.6530 56.4595 52.5939
|
| 112 |
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S 51.7519 56.4250 52.5677
|
| 113 |
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|
| 114 |
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|
| 115 |
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S 51.8439 56.2479 52.4414
|
| 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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S 52.0165 56.3022 52.9413
|
| 123 |
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S 51.9003 56.3094 53.0795
|
| 124 |
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S 51.8177 56.3059 53.2082
|
| 125 |
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S 51.8066 56.2775 53.3573
|
| 126 |
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S 51.7464 56.3454 53.5090
|
| 127 |
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S 51.6824 56.2943 53.7995
|
| 128 |
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S 51.4960 56.2267 54.0780
|
| 129 |
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S 51.2827 56.1703 54.2031
|
| 130 |
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S 51.0685 56.1323 54.2844
|
| 131 |
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S 50.9089 56.2250 54.2627
|
| 132 |
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S 50.7502 56.2964 54.2787
|
| 133 |
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S 50.5887 56.3315 54.3617
|
| 134 |
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S 50.4371 56.4728 54.4619
|
| 135 |
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S 50.3165 56.5176 54.4918
|
| 136 |
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S 50.3106 56.5024 54.5738
|
| 137 |
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S 50.3033 56.6149 54.6591
|
| 138 |
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S 50.2570 56.6940 54.6438
|
| 139 |
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S 50.1436 56.6823 54.7264
|
| 140 |
+
S 49.9296 56.6370 54.8152
|
1clu_ligand_GppNHP_199_dock1/MCpath34.xyz
ADDED
|
@@ -0,0 +1,74 @@
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| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 47.7823 55.9064 52.4339
|
| 4 |
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S 47.7537 55.9614 52.4487
|
| 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 47.8705 55.9031 52.5624
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| 10 |
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S 47.9159 55.9426 52.5650
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| 11 |
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S 47.9026 55.9515 52.4912
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| 12 |
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S 48.0380 55.8737 52.4510
|
| 13 |
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S 48.1590 55.8910 52.4812
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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 48.3295 56.2559 52.5803
|
| 19 |
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S 48.4344 56.3229 52.6269
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| 20 |
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S 48.5042 56.3120 52.6409
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| 21 |
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S 48.5347 56.2656 52.5948
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| 22 |
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S 48.5603 56.2428 52.5585
|
| 23 |
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S 48.5092 56.3307 52.4912
|
| 24 |
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S 48.4543 56.3759 52.4339
|
| 25 |
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S 48.4924 56.3610 52.4056
|
| 26 |
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S 48.5106 56.3371 52.5174
|
| 27 |
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S 48.4972 56.3540 52.6158
|
| 28 |
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S 48.5046 56.3571 52.7547
|
| 29 |
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S 48.5416 56.2326 52.8077
|
| 30 |
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S 48.5550 56.1822 52.8226
|
| 31 |
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S 48.5717 56.2086 52.7622
|
| 32 |
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S 48.6343 56.1926 52.7057
|
| 33 |
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S 48.6155 56.3039 52.6105
|
| 34 |
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S 48.6308 56.3480 52.6043
|
| 35 |
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S 48.5549 56.3732 52.6597
|
| 36 |
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S 48.5496 56.4280 52.6085
|
| 37 |
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S 48.5616 56.4868 52.5769
|
| 38 |
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|
| 39 |
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S 48.6188 56.4600 52.5585
|
| 40 |
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S 48.6204 56.5218 52.6555
|
| 41 |
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S 48.6577 56.5258 52.6969
|
| 42 |
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S 48.5974 56.5042 52.7416
|
| 43 |
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S 48.5220 56.4939 52.7293
|
| 44 |
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S 48.4390 56.4844 52.6880
|
| 45 |
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S 48.3647 56.4888 52.5314
|
| 46 |
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S 48.3625 56.5675 52.3786
|
| 47 |
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S 48.3855 56.5635 52.3488
|
| 48 |
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S 48.4838 56.5028 52.3222
|
| 49 |
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S 48.4893 56.4995 52.3482
|
| 50 |
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S 48.4675 56.5057 52.3820
|
| 51 |
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S 48.4698 56.5457 52.4041
|
| 52 |
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S 48.4787 56.6184 52.3434
|
| 53 |
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S 48.4921 56.6576 52.3629
|
| 54 |
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S 48.5108 56.6406 52.3403
|
| 55 |
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S 48.4355 56.5503 52.3108
|
| 56 |
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S 48.3577 56.4399 52.3535
|
| 57 |
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S 48.3217 56.3852 52.3425
|
| 58 |
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S 48.3657 56.4127 52.3519
|
| 59 |
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S 48.4201 56.4679 52.4249
|
| 60 |
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S 48.4994 56.4320 52.4243
|
| 61 |
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S 48.5209 56.3804 52.4701
|
| 62 |
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S 48.5186 56.4544 52.5032
|
| 63 |
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|
| 64 |
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S 48.6557 56.7071 52.5851
|
| 65 |
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S 48.7174 56.7154 52.5525
|
| 66 |
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S 48.7069 56.8613 52.6260
|
| 67 |
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|
| 68 |
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S 48.6486 57.3701 52.8214
|
| 69 |
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S 48.6994 57.5383 52.9543
|
| 70 |
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|
| 71 |
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|
| 72 |
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S 49.2115 57.6671 53.5486
|
| 73 |
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|
| 74 |
+
S 49.6802 57.6677 53.8223
|
1clu_ligand_GppNHP_199_dock1/MCpath35.xyz
ADDED
|
@@ -0,0 +1,44 @@
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|
| 1 |
+
42
|
| 2 |
+
42
|
| 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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|
| 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 48.3391 56.1505 52.4088
|
| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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| 26 |
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S 48.5170 56.2817 52.8163
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| 27 |
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S 48.5096 56.2537 52.9769
|
| 28 |
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S 48.5012 56.3464 53.1085
|
| 29 |
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S 48.5260 56.4621 53.1753
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| 30 |
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S 48.5783 56.4984 53.2147
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| 31 |
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S 48.5888 56.4259 53.2212
|
| 32 |
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S 48.6074 56.3218 53.3206
|
| 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 48.6639 56.3762 53.5177
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath36.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
+
61
|
| 2 |
+
61
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 48.5144 56.3461 52.3611
|
| 29 |
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S 48.5475 56.4345 52.4401
|
| 30 |
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S 48.6723 56.4742 52.5326
|
| 31 |
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S 48.7949 56.5326 52.5253
|
| 32 |
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S 48.7783 56.5406 52.4987
|
| 33 |
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S 48.7732 56.5960 52.4967
|
| 34 |
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S 48.7759 56.5382 52.5646
|
| 35 |
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S 48.7445 56.5053 52.6086
|
| 36 |
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|
| 37 |
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|
| 38 |
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S 48.5044 56.4149 52.6215
|
| 39 |
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|
| 40 |
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S 48.3973 56.4874 52.4984
|
| 41 |
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S 48.4238 56.5143 52.4748
|
| 42 |
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|
| 43 |
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S 48.5654 56.4037 52.4992
|
| 44 |
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S 48.6210 56.4407 52.5456
|
| 45 |
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S 48.7893 56.3841 52.5751
|
| 46 |
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|
| 47 |
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S 49.0730 56.4710 52.5655
|
| 48 |
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S 49.3353 56.4596 52.7913
|
| 49 |
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S 49.6176 56.5175 52.9217
|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath37.xyz
ADDED
|
@@ -0,0 +1,111 @@
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|
| 1 |
+
109
|
| 2 |
+
109
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 48.4022 55.2752 52.5554
|
| 27 |
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S 48.3737 55.2574 52.4498
|
| 28 |
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S 48.3632 55.3429 52.3998
|
| 29 |
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S 48.3884 55.4164 52.3375
|
| 30 |
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|
| 31 |
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|
| 32 |
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S 48.4627 55.5298 52.4848
|
| 33 |
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S 48.5127 55.5157 52.5047
|
| 34 |
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S 48.6674 55.3451 52.5545
|
| 35 |
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|
| 36 |
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|
| 37 |
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S 48.7882 55.1900 52.4870
|
| 38 |
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S 48.7626 55.2640 52.4730
|
| 39 |
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S 48.8000 55.2813 52.4853
|
| 40 |
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S 48.8007 55.2325 52.5163
|
| 41 |
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S 48.6569 55.1962 52.5190
|
| 42 |
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S 48.5401 55.2616 52.4593
|
| 43 |
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S 48.4864 55.3324 52.4256
|
| 44 |
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S 48.4021 55.3087 52.3656
|
| 45 |
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S 48.3367 55.2966 52.3227
|
| 46 |
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S 48.3013 55.2762 52.3241
|
| 47 |
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S 48.3742 55.3285 52.2397
|
| 48 |
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S 48.4707 55.3997 52.1795
|
| 49 |
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S 48.5464 55.4443 52.2827
|
| 50 |
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S 48.6400 55.4933 52.3917
|
| 51 |
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S 48.7384 55.5920 52.4460
|
| 52 |
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S 48.8836 55.5178 52.4570
|
| 53 |
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S 49.1571 55.5130 52.5026
|
| 54 |
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S 49.3874 55.5741 52.4934
|
| 55 |
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S 49.5629 55.6699 52.4969
|
| 56 |
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S 49.7398 55.7418 52.5119
|
| 57 |
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S 49.8483 55.9165 52.5040
|
| 58 |
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S 49.8027 55.9653 52.5326
|
| 59 |
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S 49.7798 56.0854 52.4880
|
| 60 |
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S 49.6805 56.2831 52.4844
|
| 61 |
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S 49.6651 56.5765 52.5159
|
| 62 |
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S 49.7030 56.8039 52.6290
|
| 63 |
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S 49.7823 56.8020 52.7087
|
| 64 |
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|
| 65 |
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S 49.6882 56.7840 52.6352
|
| 66 |
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S 49.6271 56.8143 52.5492
|
| 67 |
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S 49.6025 56.7886 52.5347
|
| 68 |
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S 49.4982 56.7391 52.5595
|
| 69 |
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S 49.3503 56.7480 52.4975
|
| 70 |
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S 49.3018 56.6485 52.4375
|
| 71 |
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S 49.3220 56.6400 52.3898
|
| 72 |
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S 49.2819 56.7543 52.3489
|
| 73 |
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S 49.3164 56.8679 52.3512
|
| 74 |
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S 49.2170 56.9054 52.2959
|
| 75 |
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S 49.1185 56.9741 52.2908
|
| 76 |
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S 48.9930 56.9446 52.3748
|
| 77 |
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S 48.8983 56.8975 52.4627
|
| 78 |
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S 48.8294 56.9732 52.4778
|
| 79 |
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S 48.7671 57.0249 52.5733
|
| 80 |
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S 48.7027 57.0595 52.5157
|
| 81 |
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S 48.5637 57.0396 52.3710
|
| 82 |
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S 48.4262 57.0771 52.4025
|
| 83 |
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S 48.2549 57.1282 52.4428
|
| 84 |
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S 48.2272 57.2181 52.4234
|
| 85 |
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S 48.2165 57.3366 52.4264
|
| 86 |
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S 48.1088 57.4165 52.5675
|
| 87 |
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S 47.8851 57.5183 52.6570
|
| 88 |
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S 47.6992 57.5321 52.7955
|
| 89 |
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S 47.5234 57.4995 52.8863
|
| 90 |
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S 47.4238 57.4693 53.0057
|
| 91 |
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S 47.2920 57.3971 53.1470
|
| 92 |
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S 47.1628 57.2273 53.2799
|
| 93 |
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S 47.0824 57.1299 53.3449
|
| 94 |
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S 47.1384 57.1560 53.3390
|
| 95 |
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S 47.1024 57.2451 53.3728
|
| 96 |
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S 47.1147 57.2503 53.4132
|
| 97 |
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S 47.2188 57.2749 53.3580
|
| 98 |
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S 47.3251 57.2882 53.3189
|
| 99 |
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S 47.2941 57.2418 53.3667
|
| 100 |
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S 47.2286 57.1093 53.4518
|
| 101 |
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S 47.1929 57.0748 53.5330
|
| 102 |
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|
| 103 |
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|
| 104 |
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S 47.0914 57.1705 53.4931
|
| 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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S 47.0929 57.4659 53.6540
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| 110 |
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S 47.0599 57.4976 53.7666
|
| 111 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath38.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
|
| 2 |
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50
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| 3 |
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| 4 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 48.3627 56.1405 52.6584
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| 21 |
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|
| 22 |
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| 23 |
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S 48.2353 56.0521 52.5095
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| 24 |
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| 25 |
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| 26 |
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S 48.1019 56.1601 52.3994
|
| 27 |
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|
| 28 |
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|
| 29 |
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S 48.1513 56.3717 52.4602
|
| 30 |
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|
| 31 |
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S 48.4706 56.4675 52.5518
|
| 32 |
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S 48.5795 56.4416 52.6354
|
| 33 |
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S 48.5952 56.4553 52.6121
|
| 34 |
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S 48.6389 56.4462 52.6472
|
| 35 |
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S 48.6785 56.5181 52.7003
|
| 36 |
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|
| 37 |
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S 48.6224 56.5840 52.8291
|
| 38 |
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S 48.5830 56.5766 52.9884
|
| 39 |
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S 48.5790 56.6232 53.1551
|
| 40 |
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S 48.6446 56.6797 53.3300
|
| 41 |
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S 48.6694 56.7485 53.5356
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| 42 |
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S 48.7411 56.7703 53.6227
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| 43 |
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S 48.6899 56.7878 53.6817
|
| 44 |
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S 48.6174 56.8020 53.6378
|
| 45 |
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|
| 46 |
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S 48.4119 56.6369 53.5187
|
| 47 |
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S 48.2864 56.5297 53.5138
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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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1clu_ligand_GppNHP_199_dock1/MCpath39.xyz
ADDED
|
@@ -0,0 +1,70 @@
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|
| 1 |
+
68
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| 2 |
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68
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| 3 |
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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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| 17 |
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| 18 |
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|
| 19 |
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S 48.1464 55.9632 52.4681
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| 20 |
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|
| 21 |
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|
| 22 |
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S 48.2475 55.9947 52.3937
|
| 23 |
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S 48.3692 55.9354 52.3885
|
| 24 |
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S 48.4395 56.0181 52.4509
|
| 25 |
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S 48.4579 55.9838 52.3960
|
| 26 |
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S 48.4187 55.9624 52.4031
|
| 27 |
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S 48.4498 55.9908 52.4131
|
| 28 |
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S 48.5521 56.0191 52.4550
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 48.4082 56.1061 52.4148
|
| 38 |
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S 48.3890 56.1600 52.2888
|
| 39 |
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S 48.3293 56.1919 52.1901
|
| 40 |
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S 48.3744 56.2446 52.1492
|
| 41 |
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S 48.4391 56.3034 52.2278
|
| 42 |
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S 48.5123 56.3608 52.3173
|
| 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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| 67 |
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| 68 |
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|
| 69 |
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|
| 70 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath4.xyz
ADDED
|
@@ -0,0 +1,136 @@
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| 1 |
+
134
|
| 2 |
+
134
|
| 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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S 48.2830 56.0944 52.3325
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| 25 |
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S 48.2961 56.1308 52.3626
|
| 26 |
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S 48.2875 56.0828 52.4586
|
| 27 |
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S 48.2800 56.0826 52.4971
|
| 28 |
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S 48.3501 56.0729 52.5077
|
| 29 |
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S 48.4293 56.0097 52.5143
|
| 30 |
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S 48.5655 56.0370 52.5297
|
| 31 |
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S 48.5757 56.1363 52.5683
|
| 32 |
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S 48.5421 56.2594 52.6898
|
| 33 |
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S 48.5580 56.3391 52.7541
|
| 34 |
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S 48.5492 56.4173 52.7369
|
| 35 |
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S 48.5531 56.4578 52.7369
|
| 36 |
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S 48.6026 56.4074 52.6748
|
| 37 |
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S 48.5884 56.4282 52.5597
|
| 38 |
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S 48.5744 56.4211 52.5188
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| 39 |
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| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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| 44 |
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S 48.8301 56.2760 52.4586
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| 45 |
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S 48.8694 56.2492 52.4958
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| 46 |
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S 48.9643 56.1376 52.5309
|
| 47 |
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S 49.1541 56.1551 52.5455
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| 48 |
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S 49.3570 56.0990 52.6103
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| 49 |
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| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 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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|
| 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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|
1clu_ligand_GppNHP_199_dock1/MCpath40.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
+
71
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| 2 |
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71
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath41.xyz
ADDED
|
@@ -0,0 +1,322 @@
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| 1 |
+
320
|
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+
320
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|
| 319 |
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| 320 |
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| 321 |
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| 322 |
+
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|
1clu_ligand_GppNHP_199_dock1/MCpath42.xyz
ADDED
|
@@ -0,0 +1,47 @@
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| 1 |
+
45
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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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| 28 |
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|
| 29 |
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| 30 |
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|
| 31 |
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S 48.4542 56.2790 53.3867
|
| 32 |
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S 48.4138 56.2276 53.3654
|
| 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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S 48.2082 56.2914 53.4185
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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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S 48.6708 56.4688 53.6361
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| 46 |
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|
| 47 |
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S 48.7314 56.5083 53.8356
|
1clu_ligand_GppNHP_199_dock1/MCpath43.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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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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S 48.6462 56.5175 52.5722
|
| 39 |
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S 48.6708 56.5651 52.5953
|
| 40 |
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|
| 41 |
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S 48.6650 56.6701 52.7158
|
| 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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1clu_ligand_GppNHP_199_dock1/MCpath44.xyz
ADDED
|
@@ -0,0 +1,224 @@
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| 1 |
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222
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| 2 |
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222
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| 3 |
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| 4 |
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| 17 |
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| 18 |
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| 19 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 48 |
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| 53 |
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| 55 |
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| 56 |
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| 59 |
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S 48.3570 55.1224 52.4385
|
| 60 |
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|
| 61 |
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S 48.3402 55.1479 52.2782
|
| 62 |
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S 48.3690 55.1436 52.1926
|
| 63 |
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S 48.4297 55.2525 52.1561
|
| 64 |
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S 48.4302 55.3921 52.1165
|
| 65 |
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S 48.4307 55.4424 52.0997
|
| 66 |
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S 48.4991 55.4238 52.1457
|
| 67 |
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S 48.5525 55.3406 52.2544
|
| 68 |
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| 224 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath45.xyz
ADDED
|
@@ -0,0 +1,131 @@
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|
| 1 |
+
129
|
| 2 |
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129
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| 4 |
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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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| 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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| 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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| 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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| 87 |
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| 88 |
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| 98 |
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| 100 |
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| 103 |
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| 131 |
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1clu_ligand_GppNHP_199_dock1/MCpath46.xyz
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
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146
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1clu_ligand_GppNHP_199_dock1/MCpath47.xyz
ADDED
|
@@ -0,0 +1,74 @@
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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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|
1clu_ligand_GppNHP_199_dock1/MCpath48.xyz
ADDED
|
@@ -0,0 +1,114 @@
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| 1 |
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112
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| 2 |
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| 3 |
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| 4 |
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| 8 |
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| 9 |
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| 13 |
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| 14 |
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| 16 |
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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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| 27 |
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| 28 |
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| 29 |
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| 33 |
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| 66 |
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| 67 |
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| 68 |
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| 70 |
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| 71 |
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| 75 |
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| 80 |
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| 87 |
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| 90 |
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| 93 |
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| 113 |
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| 114 |
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|
1clu_ligand_GppNHP_199_dock1/MCpath49.xyz
ADDED
|
@@ -0,0 +1,178 @@
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| 1 |
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176
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176
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| 93 |
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| 94 |
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1clu_ligand_GppNHP_199_dock1/MCpath5.xyz
ADDED
|
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1clu_ligand_GppNHP_199_dock1/MCpath50.xyz
ADDED
|
@@ -0,0 +1,150 @@
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148
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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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| 101 |
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| 109 |
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| 110 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 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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| 147 |
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| 148 |
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| 149 |
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| 150 |
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1clu_ligand_GppNHP_199_dock1/MCpath6.xyz
ADDED
|
@@ -0,0 +1,40 @@
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| 1 |
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38
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| 24 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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1clu_ligand_GppNHP_199_dock1/MCpath7.xyz
ADDED
|
@@ -0,0 +1,58 @@
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| 1 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 58 |
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1clu_ligand_GppNHP_199_dock1/MCpath8.xyz
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
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107
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| 28 |
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| 33 |
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| 55 |
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| 56 |
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| 57 |
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| 59 |
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| 61 |
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| 62 |
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S 50.1737 56.2029 53.2865
|
| 63 |
+
S 50.3726 56.2365 53.3140
|
| 64 |
+
S 50.5582 56.2628 53.3526
|
| 65 |
+
S 50.7051 56.1928 53.3272
|
| 66 |
+
S 50.7926 56.1611 53.1922
|
| 67 |
+
S 50.9059 56.0346 53.1547
|
| 68 |
+
S 50.9357 55.9129 53.1356
|
| 69 |
+
S 50.9446 55.8950 53.1325
|
| 70 |
+
S 50.8950 55.9220 53.1119
|
| 71 |
+
S 50.8791 55.8498 53.1491
|
| 72 |
+
S 50.9195 55.8436 53.2736
|
| 73 |
+
S 50.9428 55.8707 53.2438
|
| 74 |
+
S 50.9210 55.9820 53.2373
|
| 75 |
+
S 50.8677 56.0432 53.3667
|
| 76 |
+
S 50.7916 56.0636 53.4007
|
| 77 |
+
S 50.8017 56.1371 53.4778
|
| 78 |
+
S 50.8276 56.1921 53.4540
|
| 79 |
+
S 50.9198 56.0645 53.5175
|
| 80 |
+
S 51.1078 56.0535 53.5315
|
| 81 |
+
S 51.3136 56.1753 53.6348
|
| 82 |
+
S 51.4807 56.2340 53.6460
|
| 83 |
+
S 51.5980 56.2211 53.6443
|
| 84 |
+
S 51.6233 56.2006 53.5691
|
| 85 |
+
S 51.7604 56.1639 53.5672
|
| 86 |
+
S 51.9206 56.1056 53.5438
|
| 87 |
+
S 51.9116 56.0121 53.5948
|
| 88 |
+
S 51.8274 55.8458 53.6144
|
| 89 |
+
S 51.7689 55.8744 53.6238
|
| 90 |
+
S 51.8129 55.9250 53.7388
|
| 91 |
+
S 51.8445 56.0243 53.8583
|
| 92 |
+
S 51.8190 56.0548 53.9312
|
| 93 |
+
S 51.7613 56.0180 53.9805
|
| 94 |
+
S 51.6827 55.9274 54.0774
|
| 95 |
+
S 51.6377 56.0155 54.1580
|
| 96 |
+
S 51.5770 56.1218 54.2115
|
| 97 |
+
S 51.5266 56.2874 54.2992
|
| 98 |
+
S 51.5694 56.4649 54.3935
|
| 99 |
+
S 51.5460 56.5930 54.5238
|
| 100 |
+
S 51.5559 56.6037 54.7317
|
| 101 |
+
S 51.5898 56.5628 54.9091
|
| 102 |
+
S 51.6014 56.4818 54.9717
|
| 103 |
+
S 51.5969 56.4091 54.9696
|
| 104 |
+
S 51.5753 56.4043 54.8695
|
| 105 |
+
S 51.5814 56.4624 54.8132
|
| 106 |
+
S 51.4766 56.5169 54.8000
|
| 107 |
+
S 51.4230 56.5942 54.7992
|
| 108 |
+
S 51.4979 56.6476 54.7693
|
| 109 |
+
S 51.6662 56.7526 54.8093
|