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- .gitattributes +50 -0
- 2b17_ligand_native_384/MCpath1.xyz +156 -0
- 2b17_ligand_native_384/MCpath10.xyz +201 -0
- 2b17_ligand_native_384/MCpath11.xyz +93 -0
- 2b17_ligand_native_384/MCpath12.xyz +149 -0
- 2b17_ligand_native_384/MCpath13.xyz +113 -0
- 2b17_ligand_native_384/MCpath14.xyz +155 -0
- 2b17_ligand_native_384/MCpath15.xyz +61 -0
- 2b17_ligand_native_384/MCpath16.xyz +328 -0
- 2b17_ligand_native_384/MCpath17.xyz +165 -0
- 2b17_ligand_native_384/MCpath18.xyz +91 -0
- 2b17_ligand_native_384/MCpath19.xyz +121 -0
- 2b17_ligand_native_384/MCpath2.xyz +129 -0
- 2b17_ligand_native_384/MCpath20.xyz +73 -0
- 2b17_ligand_native_384/MCpath21.xyz +113 -0
- 2b17_ligand_native_384/MCpath22.xyz +117 -0
- 2b17_ligand_native_384/MCpath23.xyz +198 -0
- 2b17_ligand_native_384/MCpath24.xyz +124 -0
- 2b17_ligand_native_384/MCpath25.xyz +92 -0
- 2b17_ligand_native_384/MCpath26.xyz +103 -0
- 2b17_ligand_native_384/MCpath27.xyz +163 -0
- 2b17_ligand_native_384/MCpath28.xyz +154 -0
- 2b17_ligand_native_384/MCpath29.xyz +95 -0
- 2b17_ligand_native_384/MCpath3.xyz +144 -0
- 2b17_ligand_native_384/MCpath30.xyz +107 -0
- 2b17_ligand_native_384/MCpath31.xyz +144 -0
- 2b17_ligand_native_384/MCpath32.xyz +167 -0
- 2b17_ligand_native_384/MCpath33.xyz +53 -0
- 2b17_ligand_native_384/MCpath34.xyz +109 -0
- 2b17_ligand_native_384/MCpath35.xyz +99 -0
- 2b17_ligand_native_384/MCpath36.xyz +157 -0
- 2b17_ligand_native_384/MCpath37.xyz +63 -0
- 2b17_ligand_native_384/MCpath38.xyz +210 -0
- 2b17_ligand_native_384/MCpath39.xyz +123 -0
- 2b17_ligand_native_384/MCpath4.xyz +100 -0
- 2b17_ligand_native_384/MCpath40.xyz +180 -0
- 2b17_ligand_native_384/MCpath41.xyz +122 -0
- 2b17_ligand_native_384/MCpath42.xyz +127 -0
- 2b17_ligand_native_384/MCpath43.xyz +220 -0
- 2b17_ligand_native_384/MCpath44.xyz +151 -0
- 2b17_ligand_native_384/MCpath45.xyz +90 -0
- 2b17_ligand_native_384/MCpath46.xyz +112 -0
- 2b17_ligand_native_384/MCpath47.xyz +278 -0
- 2b17_ligand_native_384/MCpath48.xyz +160 -0
- 2b17_ligand_native_384/MCpath49.xyz +129 -0
- 2b17_ligand_native_384/MCpath5.xyz +179 -0
- 2b17_ligand_native_384/MCpath50.xyz +129 -0
- 2b17_ligand_native_384/MCpath6.xyz +151 -0
- 2b17_ligand_native_384/MCpath7.xyz +154 -0
- 2b17_ligand_native_384/MCpath8.xyz +97 -0
.gitattributes
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1uwf_ligand_7_619_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_7_619_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_7_619_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 4669 |
1uwf_ligand_7_619_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 4670 |
1uwf_ligand_7_619_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_7_619_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2b17_ligand_native_384/MCpath1.xyz
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S 40.2132 41.2717 52.0002
|
| 185 |
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S 40.3337 41.3214 51.9066
|
| 186 |
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S 40.4859 41.3540 51.7774
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| 187 |
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S 40.5235 41.3536 51.6928
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| 188 |
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S 40.4631 41.3594 51.6935
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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2b17_ligand_native_384/MCpath11.xyz
ADDED
|
@@ -0,0 +1,93 @@
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| 1 |
+
91
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| 2 |
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91
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| 4 |
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| 15 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 37 |
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| 40 |
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| 44 |
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| 48 |
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| 53 |
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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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| 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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| 90 |
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| 93 |
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2b17_ligand_native_384/MCpath12.xyz
ADDED
|
@@ -0,0 +1,149 @@
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| 1 |
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147
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| 2 |
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147
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| 3 |
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| 119 |
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S 43.2882 40.4315 50.9819
|
| 120 |
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S 43.4589 40.3422 50.9729
|
| 121 |
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S 43.6461 40.3139 50.9876
|
| 122 |
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S 43.7414 40.4151 50.9312
|
| 123 |
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S 43.7128 40.5759 50.8431
|
| 124 |
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S 43.7868 40.6039 50.7895
|
| 125 |
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S 43.8576 40.7510 50.7195
|
| 126 |
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S 43.8563 40.9414 50.6360
|
| 127 |
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S 43.8464 41.1591 50.6700
|
| 128 |
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S 43.8641 41.3196 50.7045
|
| 129 |
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S 43.9781 41.3705 50.6037
|
| 130 |
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S 44.0402 41.5278 50.5436
|
| 131 |
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S 44.0698 41.6225 50.5994
|
| 132 |
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S 44.0245 41.5903 50.6895
|
| 133 |
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S 44.0168 41.5741 50.6676
|
| 134 |
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S 44.1432 41.5509 50.6957
|
| 135 |
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S 44.2354 41.4280 50.8021
|
| 136 |
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S 44.1683 41.3776 50.8757
|
| 137 |
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S 44.1266 41.3226 51.0005
|
| 138 |
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S 44.1006 41.2832 51.2164
|
| 139 |
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S 44.0483 41.3834 51.3688
|
| 140 |
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S 43.9717 41.3857 51.4169
|
| 141 |
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S 44.0222 41.4465 51.3753
|
| 142 |
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S 44.1820 41.5346 51.4500
|
| 143 |
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S 44.2675 41.5382 51.5587
|
| 144 |
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S 44.3237 41.6477 51.6702
|
| 145 |
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S 44.4540 41.9003 51.8737
|
| 146 |
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S 44.5921 42.2161 52.0811
|
| 147 |
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S 44.6160 42.4434 52.3599
|
| 148 |
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S 44.5760 42.4344 52.6649
|
| 149 |
+
S 44.4213 42.2549 52.8213
|
2b17_ligand_native_384/MCpath13.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
+
111
|
| 2 |
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111
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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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| 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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| 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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| 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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| 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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S 40.8495 41.4538 56.4543
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| 89 |
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| 90 |
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| 92 |
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| 93 |
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| 94 |
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| 97 |
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| 98 |
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| 99 |
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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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| 112 |
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| 113 |
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|
2b17_ligand_native_384/MCpath14.xyz
ADDED
|
@@ -0,0 +1,155 @@
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|
| 1 |
+
153
|
| 2 |
+
153
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| 3 |
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| 17 |
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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 40.3963 39.8912 50.9893
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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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S 41.5919 42.4291 50.0984
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| 47 |
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S 41.5202 42.4675 50.1025
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| 48 |
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S 41.5001 42.3871 50.0759
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| 49 |
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S 41.4145 42.3916 50.0519
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| 50 |
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S 41.2548 42.4551 50.1744
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S 41.0423 42.4444 50.3437
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| 52 |
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S 40.8576 42.4809 50.4925
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| 53 |
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| 54 |
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| 55 |
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S 40.4900 42.6234 50.3871
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 66 |
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| 70 |
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| 75 |
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S 40.5569 42.4951 50.4026
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| 77 |
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S 40.5180 42.5696 50.2888
|
| 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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| 98 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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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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| 120 |
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| 121 |
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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 41.4156 42.4083 55.0620
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| 127 |
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S 41.3995 42.3407 55.3699
|
| 128 |
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S 41.2654 42.3058 55.6007
|
| 129 |
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S 41.1867 42.3415 55.6747
|
| 130 |
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S 41.1669 42.3552 55.6954
|
| 131 |
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S 41.0657 42.3635 55.7919
|
| 132 |
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|
| 133 |
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S 41.3414 42.1846 55.9988
|
| 134 |
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S 41.4487 42.0640 56.1147
|
| 135 |
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S 41.5195 41.9846 56.3241
|
| 136 |
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S 41.5880 41.8591 56.5762
|
| 137 |
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S 41.6426 41.6923 56.7660
|
| 138 |
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|
| 139 |
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S 41.7709 41.4478 57.1079
|
| 140 |
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S 41.7377 41.3415 57.1756
|
| 141 |
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S 41.5848 41.2695 57.2667
|
| 142 |
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S 41.4933 41.2782 57.2980
|
| 143 |
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S 41.4452 41.2944 57.3796
|
| 144 |
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S 41.3029 41.3057 57.5624
|
| 145 |
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S 41.1589 41.3523 57.7638
|
| 146 |
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S 41.0969 41.3793 57.9954
|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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|
| 151 |
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|
| 152 |
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| 153 |
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|
| 154 |
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|
| 155 |
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|
2b17_ligand_native_384/MCpath15.xyz
ADDED
|
@@ -0,0 +1,61 @@
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| 1 |
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59
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| 2 |
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59
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| 3 |
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| 4 |
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| 8 |
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| 10 |
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| 11 |
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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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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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S 39.9519 39.0566 52.2538
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| 34 |
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S 39.8792 38.9714 52.2094
|
| 35 |
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S 39.9332 38.8439 52.1713
|
| 36 |
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S 39.9544 38.7470 52.1022
|
| 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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S 39.4063 38.3158 52.1096
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| 44 |
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S 39.2169 38.2738 52.3744
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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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2b17_ligand_native_384/MCpath16.xyz
ADDED
|
@@ -0,0 +1,328 @@
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|
| 1 |
+
326
|
| 2 |
+
326
|
| 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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| 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 40.6959 39.4082 49.6207
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| 25 |
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S 40.8736 39.3550 49.7378
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| 26 |
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S 41.0446 39.3026 49.7872
|
| 27 |
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S 41.2474 39.1974 49.7809
|
| 28 |
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S 41.4737 39.1993 49.6919
|
| 29 |
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S 41.6865 39.3139 49.6182
|
| 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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S 43.4246 40.9572 48.9433
|
| 37 |
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S 43.5489 40.9175 48.9567
|
| 38 |
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S 43.4973 40.9524 49.0500
|
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2b17_ligand_native_384/MCpath17.xyz
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| 1 |
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163
|
| 2 |
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163
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| 3 |
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| 4 |
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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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| 50 |
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| 53 |
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| 54 |
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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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| 128 |
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|
2b17_ligand_native_384/MCpath18.xyz
ADDED
|
@@ -0,0 +1,91 @@
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|
| 1 |
+
89
|
| 2 |
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89
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| 3 |
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| 4 |
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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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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 35 |
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|
| 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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| 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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| 60 |
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| 61 |
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| 62 |
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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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S 38.6999 36.6104 52.9783
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| 86 |
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S 38.6586 36.5731 52.9971
|
| 87 |
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| 88 |
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S 38.7527 36.3891 53.3237
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| 89 |
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S 38.6766 36.3181 53.4785
|
| 90 |
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S 38.4838 36.1582 53.6161
|
| 91 |
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S 38.3860 35.8464 53.8404
|
2b17_ligand_native_384/MCpath19.xyz
ADDED
|
@@ -0,0 +1,121 @@
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| 1 |
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119
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| 2 |
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119
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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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| 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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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 54 |
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| 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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| 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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| 106 |
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| 111 |
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2b17_ligand_native_384/MCpath2.xyz
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
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127
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| 2 |
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127
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| 3 |
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| 4 |
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| 65 |
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| 66 |
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|
| 100 |
+
S 41.3373 41.5352 51.8729
|
| 101 |
+
S 41.5720 41.5453 51.8804
|
| 102 |
+
S 41.6756 41.5709 51.7802
|
| 103 |
+
S 41.6935 41.6679 51.7097
|
| 104 |
+
S 41.7013 41.6853 51.6041
|
| 105 |
+
S 41.7058 41.6442 51.5142
|
| 106 |
+
S 41.6676 41.6302 51.5026
|
| 107 |
+
S 41.6536 41.6204 51.5939
|
| 108 |
+
S 41.6924 41.8074 51.6575
|
| 109 |
+
S 41.7799 41.9019 51.7273
|
| 110 |
+
S 41.7561 41.9647 51.6446
|
| 111 |
+
S 41.8069 42.1377 51.5519
|
| 112 |
+
S 41.7851 42.3168 51.6555
|
| 113 |
+
S 41.8174 42.4316 51.8304
|
| 114 |
+
S 41.7683 42.4289 52.0952
|
| 115 |
+
S 41.6901 42.3444 52.3396
|
| 116 |
+
S 41.6888 42.3127 52.6892
|
| 117 |
+
S 41.6689 42.3536 53.0668
|
| 118 |
+
S 41.7622 42.4550 53.3539
|
| 119 |
+
S 41.8722 42.5237 53.7411
|
| 120 |
+
S 41.9401 42.5549 54.1576
|
| 121 |
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S 41.9497 42.4086 54.5243
|
| 122 |
+
S 42.1016 42.3551 54.7857
|
| 123 |
+
S 42.2672 42.3969 55.0465
|
| 124 |
+
S 42.2659 42.4420 55.1665
|
| 125 |
+
S 42.3345 42.5105 55.2220
|
| 126 |
+
S 42.5328 42.6065 55.3112
|
| 127 |
+
S 42.5648 42.7360 55.3452
|
| 128 |
+
S 42.5680 42.8545 55.4375
|
| 129 |
+
S 42.5177 42.9404 55.4984
|
2b17_ligand_native_384/MCpath20.xyz
ADDED
|
@@ -0,0 +1,73 @@
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| 1 |
+
71
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| 2 |
+
71
|
| 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 40.5463 38.7786 49.2003
|
| 11 |
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S 40.4211 38.6481 49.3137
|
| 12 |
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S 40.2598 38.5321 49.5180
|
| 13 |
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S 40.1378 38.4853 49.7166
|
| 14 |
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S 40.0543 38.4408 49.8892
|
| 15 |
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S 39.9359 38.4736 50.0142
|
| 16 |
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S 39.8120 38.5191 50.2042
|
| 17 |
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S 39.6709 38.5413 50.4367
|
| 18 |
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S 39.4055 38.5106 50.6689
|
| 19 |
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S 39.1110 38.4890 50.8211
|
| 20 |
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S 38.8011 38.3542 50.9085
|
| 21 |
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S 38.6524 38.1801 50.9268
|
| 22 |
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S 38.6437 38.1066 51.0092
|
| 23 |
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S 38.7148 38.0828 51.0660
|
| 24 |
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S 38.8488 38.0364 51.1349
|
| 25 |
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S 38.9390 37.9255 51.1757
|
| 26 |
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S 39.0079 37.8043 51.1472
|
| 27 |
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S 39.1686 37.6798 51.0918
|
| 28 |
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S 39.3288 37.7148 51.0062
|
| 29 |
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S 39.5155 37.7893 50.9572
|
| 30 |
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S 39.6088 37.7981 50.9656
|
| 31 |
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S 39.5873 37.7573 50.9675
|
| 32 |
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S 39.5097 37.6627 50.9659
|
| 33 |
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S 39.4341 37.6445 51.0282
|
| 34 |
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S 39.3494 37.6630 51.1298
|
| 35 |
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S 39.3258 37.6181 51.2195
|
| 36 |
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S 39.3431 37.5613 51.3502
|
| 37 |
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S 39.3971 37.4549 51.5562
|
| 38 |
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S 39.3858 37.3036 51.6869
|
| 39 |
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S 39.3323 37.2038 51.6458
|
| 40 |
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S 39.3051 37.1133 51.5825
|
| 41 |
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S 39.1734 37.1290 51.6312
|
| 42 |
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S 39.1778 37.1629 51.7604
|
| 43 |
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S 39.3717 37.2445 51.8709
|
| 44 |
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S 39.5058 37.3946 52.0649
|
| 45 |
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S 39.5196 37.6136 52.3224
|
| 46 |
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S 39.5795 37.8196 52.6327
|
| 47 |
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S 39.5656 37.9288 52.8148
|
| 48 |
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S 39.5352 37.8853 52.8917
|
| 49 |
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S 39.6480 37.8732 52.9533
|
| 50 |
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S 39.7424 37.9501 53.0659
|
| 51 |
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S 39.7731 37.9657 53.2511
|
| 52 |
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S 39.7076 38.0041 53.5288
|
| 53 |
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S 39.5742 38.0265 53.8079
|
| 54 |
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S 39.6734 37.8975 54.0072
|
| 55 |
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S 39.7686 37.7969 54.2474
|
| 56 |
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S 39.9198 37.7018 54.4978
|
| 57 |
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S 40.0311 37.5247 54.7061
|
| 58 |
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S 40.0159 37.3583 54.7770
|
| 59 |
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S 39.9969 37.2315 54.8233
|
| 60 |
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S 39.8961 37.2028 54.9923
|
| 61 |
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S 39.7569 37.1904 55.1954
|
| 62 |
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S 39.6109 37.2438 55.3227
|
| 63 |
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S 39.4588 37.2100 55.3881
|
| 64 |
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S 39.3008 37.1444 55.3842
|
| 65 |
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S 39.2325 37.0944 55.3629
|
| 66 |
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S 39.2771 37.1840 55.3401
|
| 67 |
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S 39.3865 37.2839 55.4111
|
| 68 |
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S 39.5353 37.2750 55.4875
|
| 69 |
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S 39.6085 37.2558 55.5212
|
| 70 |
+
S 39.5700 37.1500 55.6880
|
| 71 |
+
S 39.4817 37.1092 56.0014
|
| 72 |
+
S 39.3926 37.1675 56.4453
|
| 73 |
+
S 39.4226 37.1426 56.9252
|
2b17_ligand_native_384/MCpath21.xyz
ADDED
|
@@ -0,0 +1,113 @@
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| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
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S 40.4242 39.3731 49.7408
|
| 4 |
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S 40.4939 39.2775 49.6921
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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S 40.4849 39.6137 49.6238
|
| 9 |
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S 40.4933 39.7183 49.5729
|
| 10 |
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S 40.4138 39.8874 49.4831
|
| 11 |
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|
| 12 |
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S 40.3575 39.8592 49.3121
|
| 13 |
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S 40.3048 39.6205 49.1923
|
| 14 |
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S 40.3295 39.4415 49.0374
|
| 15 |
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S 40.3764 39.4136 48.8505
|
| 16 |
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S 40.3944 39.4911 48.7196
|
| 17 |
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S 40.4159 39.6150 48.5422
|
| 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 40.5910 38.9811 47.4624
|
| 24 |
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S 40.6090 38.8303 47.4729
|
| 25 |
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S 40.6399 38.7942 47.5242
|
| 26 |
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S 40.6713 38.8277 47.6534
|
| 27 |
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S 40.5965 38.9247 47.7569
|
| 28 |
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S 40.5399 38.9729 47.8648
|
| 29 |
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S 40.5803 38.8298 48.0655
|
| 30 |
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S 40.5719 38.6133 48.3256
|
| 31 |
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S 40.4250 38.6308 48.4801
|
| 32 |
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S 40.2877 38.6970 48.6087
|
| 33 |
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S 40.2404 38.7329 48.7686
|
| 34 |
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S 40.1714 38.7179 48.7906
|
| 35 |
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S 40.0793 38.6341 48.7673
|
| 36 |
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S 39.9319 38.5416 48.7810
|
| 37 |
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S 39.6487 38.4950 48.8851
|
| 38 |
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S 39.3589 38.4035 49.1814
|
| 39 |
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S 39.1324 38.2556 49.5506
|
| 40 |
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S 38.8670 38.1942 49.8741
|
| 41 |
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S 38.6200 38.1727 50.1703
|
| 42 |
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S 38.5155 38.1274 50.3457
|
| 43 |
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S 38.5170 38.1497 50.5605
|
| 44 |
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S 38.4923 38.0819 50.6968
|
| 45 |
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S 38.3633 37.9363 50.7994
|
| 46 |
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S 38.3041 37.7864 50.8336
|
| 47 |
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S 38.2994 37.6311 50.8915
|
| 48 |
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S 38.2855 37.5334 50.9030
|
| 49 |
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S 38.2366 37.4386 50.8913
|
| 50 |
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S 38.2653 37.4024 50.8643
|
| 51 |
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S 38.4260 37.4404 50.8072
|
| 52 |
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S 38.5539 37.4982 50.7663
|
| 53 |
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S 38.6241 37.4318 50.6744
|
| 54 |
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S 38.6131 37.3866 50.4829
|
| 55 |
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S 38.5960 37.2400 50.3709
|
| 56 |
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S 38.5831 37.1246 50.2054
|
| 57 |
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S 38.6762 37.1494 50.0190
|
| 58 |
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S 38.7566 37.3364 49.8794
|
| 59 |
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S 38.7827 37.3992 49.7596
|
| 60 |
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S 38.6627 37.3677 49.5777
|
| 61 |
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S 38.5104 37.4130 49.3230
|
| 62 |
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S 38.4801 37.4719 49.0521
|
| 63 |
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S 38.4278 37.5517 48.8048
|
| 64 |
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S 38.3940 37.6551 48.6911
|
| 65 |
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S 38.5381 37.6330 48.6028
|
| 66 |
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S 38.7066 37.5798 48.5846
|
| 67 |
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S 38.8301 37.4882 48.5542
|
| 68 |
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S 38.7719 37.5180 48.4094
|
| 69 |
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S 38.7696 37.5584 48.3567
|
| 70 |
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S 38.9767 37.5862 48.4033
|
| 71 |
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S 39.2019 37.5816 48.4964
|
| 72 |
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S 39.3615 37.6914 48.5616
|
| 73 |
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S 39.5480 37.7031 48.6701
|
| 74 |
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S 39.7001 37.6718 48.6406
|
| 75 |
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S 39.8125 37.6491 48.4688
|
| 76 |
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S 39.8384 37.6328 48.4656
|
| 77 |
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S 39.7241 37.6426 48.4522
|
| 78 |
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S 39.7011 37.5386 48.5010
|
| 79 |
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S 39.7196 37.4876 48.4877
|
| 80 |
+
S 39.6503 37.5649 48.3239
|
| 81 |
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S 39.5332 37.5458 48.2284
|
| 82 |
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S 39.3216 37.5159 48.2065
|
| 83 |
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S 39.1993 37.3628 48.2324
|
| 84 |
+
S 39.2090 37.1094 48.2836
|
| 85 |
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S 39.2353 36.8545 48.4335
|
| 86 |
+
S 39.2328 36.6498 48.6150
|
| 87 |
+
S 39.1447 36.5187 48.7714
|
| 88 |
+
S 39.0629 36.3747 48.8960
|
| 89 |
+
S 39.1140 36.2683 49.1265
|
| 90 |
+
S 39.0830 36.2828 49.4402
|
| 91 |
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S 39.0097 36.0912 49.8019
|
| 92 |
+
S 38.7767 36.0034 50.1065
|
| 93 |
+
S 38.5680 36.0402 50.4299
|
| 94 |
+
S 38.3798 36.1299 50.8208
|
| 95 |
+
S 38.2340 36.1788 51.1896
|
| 96 |
+
S 38.1323 36.1562 51.5570
|
| 97 |
+
S 38.0547 36.1263 51.8165
|
| 98 |
+
S 37.9294 36.0800 51.9697
|
| 99 |
+
S 37.7817 36.0389 52.0592
|
| 100 |
+
S 37.6405 35.9576 52.2676
|
| 101 |
+
S 37.5713 35.9046 52.4801
|
| 102 |
+
S 37.4882 35.7625 52.6554
|
| 103 |
+
S 37.4519 35.5931 52.8500
|
| 104 |
+
S 37.4512 35.5566 53.0030
|
| 105 |
+
S 37.4856 35.5849 53.1105
|
| 106 |
+
S 37.4694 35.5466 53.0427
|
| 107 |
+
S 37.4341 35.5532 52.9743
|
| 108 |
+
S 37.4449 35.6163 52.9285
|
| 109 |
+
S 37.4999 35.7255 52.9695
|
| 110 |
+
S 37.5059 35.8476 53.0594
|
| 111 |
+
S 37.5586 35.8676 53.2377
|
| 112 |
+
S 37.6477 35.8430 53.4998
|
| 113 |
+
S 37.7372 35.7935 53.7410
|
2b17_ligand_native_384/MCpath22.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
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115
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2b17_ligand_native_384/MCpath23.xyz
ADDED
|
@@ -0,0 +1,198 @@
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| 1 |
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196
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| 122 |
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| 123 |
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| 124 |
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| 186 |
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| 187 |
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| 190 |
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| 192 |
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| 193 |
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| 197 |
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|
| 198 |
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|
2b17_ligand_native_384/MCpath24.xyz
ADDED
|
@@ -0,0 +1,124 @@
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|
| 1 |
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122
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| 2 |
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122
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| 4 |
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| 48 |
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| 49 |
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| 50 |
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| 109 |
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| 110 |
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| 111 |
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| 114 |
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|
| 124 |
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|
2b17_ligand_native_384/MCpath25.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
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|
| 4 |
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| 5 |
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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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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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S 40.5393 38.2440 49.5593
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| 34 |
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|
| 35 |
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|
| 36 |
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S 40.3845 38.4075 50.4254
|
| 37 |
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S 40.1848 38.4165 50.8649
|
| 38 |
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S 39.8981 38.4500 51.1763
|
| 39 |
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S 39.5510 38.2749 51.4037
|
| 40 |
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S 39.1991 38.1559 51.4565
|
| 41 |
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S 38.8719 38.0997 51.3826
|
| 42 |
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S 38.6533 38.0987 51.1919
|
| 43 |
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S 38.5468 38.1151 50.9204
|
| 44 |
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S 38.5354 38.0907 50.6746
|
| 45 |
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S 38.5225 37.9001 50.5014
|
| 46 |
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S 38.5089 37.7805 50.4260
|
| 47 |
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S 38.4820 37.7726 50.3434
|
| 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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S 37.8742 37.4876 49.5049
|
| 58 |
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S 37.9184 37.4940 49.4502
|
| 59 |
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S 37.9672 37.4686 49.4235
|
| 60 |
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S 37.9763 37.4516 49.4461
|
| 61 |
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S 37.8727 37.4559 49.4294
|
| 62 |
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S 37.6788 37.5260 49.3961
|
| 63 |
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S 37.5751 37.5716 49.4976
|
| 64 |
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S 37.6626 37.5296 49.6390
|
| 65 |
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S 37.6488 37.5053 49.6557
|
| 66 |
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S 37.3986 37.4982 49.5828
|
| 67 |
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S 37.2218 37.3785 49.5642
|
| 68 |
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S 37.1645 37.3195 49.5282
|
| 69 |
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S 37.1552 37.3614 49.3938
|
| 70 |
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S 37.2314 37.4403 49.3923
|
| 71 |
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S 37.2428 37.3818 49.5917
|
| 72 |
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S 37.0931 37.3337 49.7851
|
| 73 |
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S 36.8983 37.3706 50.0311
|
| 74 |
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S 36.6836 37.3597 50.4172
|
| 75 |
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S 36.4988 37.1503 50.8260
|
| 76 |
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S 36.4453 36.9166 51.2163
|
| 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 37.1146 35.9017 52.7418
|
| 82 |
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|
| 83 |
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S 36.9524 35.9635 52.8485
|
| 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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S 36.1243 36.6880 53.6775
|
| 92 |
+
S 35.9841 36.6295 53.8186
|
2b17_ligand_native_384/MCpath26.xyz
ADDED
|
@@ -0,0 +1,103 @@
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| 1 |
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101
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| 2 |
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101
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| 3 |
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| 4 |
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| 5 |
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| 9 |
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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 40.6447 40.5149 49.6323
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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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| 40 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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|
| 68 |
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S 38.8835 38.1967 52.2390
|
| 69 |
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S 38.4990 38.1746 52.2564
|
| 70 |
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S 38.2107 38.1545 52.2471
|
| 71 |
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|
| 72 |
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|
| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 37.5165 38.0497 52.4403
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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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| 99 |
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| 103 |
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2b17_ligand_native_384/MCpath27.xyz
ADDED
|
@@ -0,0 +1,163 @@
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| 1 |
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161
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| 2 |
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161
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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S 40.6890 39.1507 47.4289
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| 50 |
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S 40.6757 39.2356 47.4502
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| 51 |
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S 40.7023 39.4516 47.3834
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| 52 |
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| 53 |
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| 54 |
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S 40.7614 39.5927 47.2429
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| 55 |
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S 40.6719 39.4387 47.2023
|
| 56 |
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S 40.5296 39.3549 47.0805
|
| 57 |
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S 40.5321 39.3184 47.0391
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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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S 40.6499 39.4023 47.4553
|
| 63 |
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2b17_ligand_native_384/MCpath28.xyz
ADDED
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| 1 |
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152
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2b17_ligand_native_384/MCpath29.xyz
ADDED
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|
| 1 |
+
93
|
| 2 |
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93
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| 3 |
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| 4 |
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| 5 |
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| 13 |
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| 14 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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S 42.0509 39.9952 49.5526
|
| 33 |
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S 42.1659 39.9650 49.6067
|
| 34 |
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S 42.1798 40.0204 49.5441
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| 35 |
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S 42.1608 40.0251 49.4859
|
| 36 |
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S 42.0861 40.0389 49.5103
|
| 37 |
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| 38 |
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S 41.7172 40.4246 49.5508
|
| 39 |
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S 41.4968 40.6473 49.7125
|
| 40 |
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S 41.3977 40.9306 49.8714
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| 41 |
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| 42 |
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|
| 43 |
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S 41.4015 41.1895 50.3711
|
| 44 |
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S 41.4433 41.2378 50.5917
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| 45 |
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S 41.4335 41.2756 50.8856
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| 46 |
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S 41.2621 41.1922 51.1097
|
| 47 |
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S 41.0824 41.1880 51.2028
|
| 48 |
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S 40.9956 41.1013 51.3199
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| 49 |
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|
| 50 |
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S 41.0620 40.9869 51.6023
|
| 51 |
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| 52 |
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S 41.1788 40.9040 51.8633
|
| 53 |
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S 41.2235 40.8673 51.8409
|
| 54 |
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S 41.2102 40.7855 51.7686
|
| 55 |
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S 41.1854 40.6312 51.7487
|
| 56 |
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S 41.1160 40.4187 51.7532
|
| 57 |
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| 58 |
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| 59 |
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S 41.0721 39.8859 51.7092
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| 60 |
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| 61 |
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S 41.2681 39.1302 51.5743
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| 62 |
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S 41.1849 38.8603 51.5169
|
| 63 |
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S 41.0344 38.6427 51.4504
|
| 64 |
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S 40.8695 38.5044 51.4081
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| 65 |
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S 40.7050 38.5259 51.3902
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| 66 |
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S 40.5812 38.5930 51.5076
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| 67 |
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S 40.5397 38.7858 51.7152
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| 68 |
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| 71 |
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| 74 |
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| 75 |
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S 40.4957 39.6571 52.8205
|
| 76 |
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S 40.4591 39.6260 52.9651
|
| 77 |
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S 40.4780 39.6861 53.1236
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| 78 |
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S 40.4798 39.8027 53.2614
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| 79 |
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S 40.5379 39.9085 53.2938
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| 80 |
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S 40.6670 40.0127 53.2090
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| 81 |
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| 82 |
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S 40.7506 40.2929 53.1507
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| 83 |
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| 84 |
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S 40.9221 40.7071 53.4508
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| 85 |
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S 40.8429 40.9616 53.5380
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| 86 |
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S 40.8067 41.2847 53.6441
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| 87 |
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S 40.8131 41.5229 53.7083
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| 88 |
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| 89 |
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S 40.9660 42.0552 53.6314
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 95 |
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|
2b17_ligand_native_384/MCpath3.xyz
ADDED
|
@@ -0,0 +1,144 @@
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|
| 1 |
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142
|
| 2 |
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142
|
| 3 |
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| 4 |
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| 23 |
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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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| 41 |
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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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| 60 |
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| 61 |
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| 62 |
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| 63 |
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S 42.9066 41.3816 49.3718
|
| 64 |
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S 42.9327 41.2262 49.4749
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| 65 |
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| 66 |
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S 42.8068 41.1068 49.7191
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| 67 |
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S 42.6728 41.2022 49.7812
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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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| 87 |
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| 91 |
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| 93 |
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| 94 |
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| 142 |
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S 39.1936 36.4795 53.6819
|
| 143 |
+
S 39.1166 36.5270 54.0391
|
| 144 |
+
S 39.0331 36.6573 54.3525
|
2b17_ligand_native_384/MCpath30.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
+
105
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| 2 |
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105
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| 3 |
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S 40.4405 38.9188 49.6552
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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 40.8461 39.5286 47.7217
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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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| 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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S 39.0368 38.7547 52.6964
|
| 68 |
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S 38.8333 38.6448 52.6126
|
| 69 |
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S 38.6970 38.5258 52.5226
|
| 70 |
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S 38.5639 38.2901 52.4632
|
| 71 |
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|
| 72 |
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S 38.3431 37.7385 52.6836
|
| 73 |
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|
| 74 |
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S 38.0240 37.4766 52.9410
|
| 75 |
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| 76 |
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|
| 77 |
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S 38.2602 37.2956 53.1762
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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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| 106 |
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| 107 |
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|
2b17_ligand_native_384/MCpath31.xyz
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
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142
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| 2 |
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142
|
| 3 |
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| 4 |
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| 143 |
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| 144 |
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2b17_ligand_native_384/MCpath32.xyz
ADDED
|
@@ -0,0 +1,167 @@
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| 1 |
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165
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| 74 |
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| 75 |
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| 167 |
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2b17_ligand_native_384/MCpath33.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
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51
|
| 2 |
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51
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| 22 |
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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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| 43 |
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S 38.0056 37.4328 52.0672
|
| 44 |
+
S 37.8794 37.5393 52.2666
|
| 45 |
+
S 37.8284 37.5661 52.4590
|
| 46 |
+
S 37.8130 37.5366 52.6901
|
| 47 |
+
S 37.7981 37.5114 52.8152
|
| 48 |
+
S 37.6419 37.4965 52.9711
|
| 49 |
+
S 37.5191 37.3473 53.1305
|
| 50 |
+
S 37.4711 37.1874 53.3359
|
| 51 |
+
S 37.4842 37.1373 53.5685
|
| 52 |
+
S 37.5591 37.1640 53.6816
|
| 53 |
+
S 37.6388 37.2589 53.7798
|
2b17_ligand_native_384/MCpath34.xyz
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
+
107
|
| 2 |
+
107
|
| 3 |
+
S 40.3558 39.1976 49.7764
|
| 4 |
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S 40.1876 39.1579 49.8216
|
| 5 |
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S 39.9983 39.1394 49.8345
|
| 6 |
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S 39.8662 39.1767 49.9789
|
| 7 |
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S 39.7494 39.2960 50.1626
|
| 8 |
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S 39.7028 39.4035 50.2541
|
| 9 |
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S 39.7940 39.4289 50.2306
|
| 10 |
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S 39.9068 39.4920 50.1800
|
| 11 |
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S 40.0333 39.5184 50.1511
|
| 12 |
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S 40.1977 39.6348 50.1925
|
| 13 |
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S 40.4044 39.6801 50.3072
|
| 14 |
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S 40.6308 39.6456 50.4300
|
| 15 |
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S 40.8664 39.6027 50.5459
|
| 16 |
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S 41.0786 39.5882 50.5542
|
| 17 |
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S 41.2720 39.5931 50.4684
|
| 18 |
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S 41.3894 39.6741 50.4470
|
| 19 |
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S 41.4389 39.6179 50.5014
|
| 20 |
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S 41.4407 39.5918 50.4858
|
| 21 |
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S 41.4457 39.5166 50.4502
|
| 22 |
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S 41.4990 39.4529 50.4988
|
| 23 |
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S 41.5787 39.3905 50.4673
|
| 24 |
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S 41.6149 39.3586 50.5264
|
| 25 |
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S 41.6337 39.4022 50.5450
|
| 26 |
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S 41.6328 39.3904 50.5132
|
| 27 |
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S 41.4377 39.3521 50.5606
|
| 28 |
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S 41.2358 39.3229 50.6274
|
| 29 |
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S 41.1263 39.3140 50.6320
|
| 30 |
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S 41.0990 39.2903 50.5267
|
| 31 |
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S 41.1058 39.3680 50.5070
|
| 32 |
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S 41.0408 39.4348 50.5591
|
| 33 |
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S 41.0885 39.4723 50.6433
|
| 34 |
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S 41.1125 39.5467 50.7554
|
| 35 |
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S 41.1743 39.6187 50.9059
|
| 36 |
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S 41.2513 39.6377 51.1707
|
| 37 |
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S 41.3463 39.7235 51.3920
|
| 38 |
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S 41.4409 39.7684 51.6880
|
| 39 |
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S 41.5614 39.8226 51.9807
|
| 40 |
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S 41.6433 39.8019 52.2389
|
| 41 |
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S 41.5986 39.7395 52.4691
|
| 42 |
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S 41.5470 39.6342 52.6981
|
| 43 |
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S 41.3826 39.6064 52.8293
|
| 44 |
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S 41.2059 39.5644 52.7728
|
| 45 |
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S 41.0197 39.5563 52.6870
|
| 46 |
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S 40.8049 39.4897 52.5844
|
| 47 |
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S 40.4933 39.5082 52.5586
|
| 48 |
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S 40.2275 39.5965 52.5568
|
| 49 |
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S 39.9041 39.7630 52.5553
|
| 50 |
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S 39.7331 39.7390 52.5063
|
| 51 |
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S 39.6127 39.7260 52.4062
|
| 52 |
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S 39.5227 39.6700 52.2768
|
| 53 |
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S 39.5665 39.5248 52.1493
|
| 54 |
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S 39.5319 39.4585 52.0528
|
| 55 |
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S 39.4130 39.4225 52.0214
|
| 56 |
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S 39.3803 39.3480 51.9755
|
| 57 |
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S 39.3401 39.2597 51.9215
|
| 58 |
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S 39.2377 39.1950 51.8901
|
| 59 |
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S 39.1973 39.1083 51.9012
|
| 60 |
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S 39.1239 39.0334 52.0242
|
| 61 |
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S 39.0902 38.7946 52.2241
|
| 62 |
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S 39.1666 38.3743 52.4314
|
| 63 |
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S 39.2740 38.0649 52.6811
|
| 64 |
+
S 39.2549 37.7595 52.7073
|
| 65 |
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S 39.1728 37.5173 52.5729
|
| 66 |
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S 39.0609 37.3744 52.3625
|
| 67 |
+
S 39.0825 37.2395 52.1392
|
| 68 |
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S 39.1709 37.0690 51.9287
|
| 69 |
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S 39.2351 37.0054 51.8233
|
| 70 |
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S 39.3167 37.0632 51.7659
|
| 71 |
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S 39.3585 37.1233 51.7812
|
| 72 |
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S 39.4749 37.1771 51.8612
|
| 73 |
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S 39.5913 37.2455 52.0180
|
| 74 |
+
S 39.7130 37.3440 52.1565
|
| 75 |
+
S 39.8563 37.3488 52.2859
|
| 76 |
+
S 39.9724 37.3645 52.4247
|
| 77 |
+
S 39.9896 37.3626 52.4893
|
| 78 |
+
S 40.0675 37.3507 52.5455
|
| 79 |
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S 40.2322 37.4222 52.5880
|
| 80 |
+
S 40.4294 37.5875 52.5548
|
| 81 |
+
S 40.7515 37.7426 52.5533
|
| 82 |
+
S 41.0100 37.7912 52.5220
|
| 83 |
+
S 41.1019 37.8162 52.5975
|
| 84 |
+
S 41.1154 37.8004 52.7108
|
| 85 |
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S 41.0282 37.8317 52.8496
|
| 86 |
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S 41.0493 37.7876 53.0021
|
| 87 |
+
S 41.1490 37.8188 53.1749
|
| 88 |
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S 41.1378 37.7823 53.3369
|
| 89 |
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S 41.0774 37.7798 53.4879
|
| 90 |
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S 41.0259 37.8486 53.6696
|
| 91 |
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S 41.0726 37.8715 53.8286
|
| 92 |
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S 41.0253 38.0803 53.9489
|
| 93 |
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S 40.9964 38.1946 54.1571
|
| 94 |
+
S 40.9009 38.3219 54.3565
|
| 95 |
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S 40.8243 38.5339 54.5583
|
| 96 |
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S 40.7466 38.6545 54.8989
|
| 97 |
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S 40.5733 38.6168 55.2474
|
| 98 |
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S 40.4610 38.5042 55.5138
|
| 99 |
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S 40.3929 38.5410 55.6370
|
| 100 |
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S 40.2647 38.6283 55.7033
|
| 101 |
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S 40.1923 38.7742 55.7743
|
| 102 |
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S 40.1529 38.8975 55.8252
|
| 103 |
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S 39.9942 38.9380 55.9002
|
| 104 |
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S 39.8015 38.9306 55.9918
|
| 105 |
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S 39.6299 38.8434 56.1094
|
| 106 |
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S 39.4325 38.7636 56.2207
|
| 107 |
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S 39.2835 38.6609 56.3364
|
| 108 |
+
S 39.1651 38.5652 56.4133
|
| 109 |
+
S 38.9715 38.4790 56.4446
|
2b17_ligand_native_384/MCpath35.xyz
ADDED
|
@@ -0,0 +1,99 @@
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| 1 |
+
97
|
| 2 |
+
97
|
| 3 |
+
S 40.3948 39.1718 49.6430
|
| 4 |
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S 40.3780 39.1894 49.6241
|
| 5 |
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S 40.4386 39.1268 49.6169
|
| 6 |
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|
| 7 |
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S 40.5189 39.1531 49.4367
|
| 8 |
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S 40.5312 39.2197 49.3241
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 40.3859 39.5953 49.4205
|
| 14 |
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S 40.3614 39.5765 49.4746
|
| 15 |
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S 40.4290 39.5503 49.4874
|
| 16 |
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S 40.5048 39.5871 49.4350
|
| 17 |
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S 40.5660 39.6357 49.3091
|
| 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 40.5442 39.5634 49.5128
|
| 24 |
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S 40.6030 39.6562 49.6382
|
| 25 |
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S 40.6200 39.6659 49.7117
|
| 26 |
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S 40.4696 39.6085 49.7382
|
| 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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S 40.6403 39.5893 51.8662
|
| 50 |
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|
| 51 |
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|
| 52 |
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S 40.9998 39.9033 52.7737
|
| 53 |
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S 41.0374 39.8677 52.9699
|
| 54 |
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S 41.0882 39.8339 53.1486
|
| 55 |
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S 41.0687 39.7976 53.2688
|
| 56 |
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S 41.0550 39.9618 53.3723
|
| 57 |
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S 41.0506 40.1235 53.4857
|
| 58 |
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S 41.0657 40.2461 53.6088
|
| 59 |
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S 41.1127 40.3149 53.7569
|
| 60 |
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S 41.2031 40.2990 53.9405
|
| 61 |
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S 41.2584 40.3640 54.0912
|
| 62 |
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S 41.4011 40.5118 54.2594
|
| 63 |
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S 41.4725 40.6595 54.4301
|
| 64 |
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S 41.6317 40.7028 54.6008
|
| 65 |
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S 41.6458 40.6109 54.8614
|
| 66 |
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S 41.6445 40.5315 54.9404
|
| 67 |
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S 41.5647 40.4764 54.9500
|
| 68 |
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S 41.4478 40.4378 54.9511
|
| 69 |
+
S 41.3494 40.4155 54.9161
|
| 70 |
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S 41.3701 40.4514 54.8355
|
| 71 |
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S 41.4733 40.5188 54.7791
|
| 72 |
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S 41.3997 40.5730 54.8308
|
| 73 |
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S 41.3193 40.5585 54.8984
|
| 74 |
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S 41.3254 40.5257 54.9763
|
| 75 |
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S 41.3305 40.4895 55.1236
|
| 76 |
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S 41.3526 40.4952 55.2893
|
| 77 |
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S 41.3850 40.3634 55.4378
|
| 78 |
+
S 41.4852 40.1823 55.7045
|
| 79 |
+
S 41.4715 40.0549 55.8967
|
| 80 |
+
S 41.4402 40.0934 55.8892
|
| 81 |
+
S 41.4435 40.1605 55.8114
|
| 82 |
+
S 41.4907 40.2276 55.7943
|
| 83 |
+
S 41.4865 40.3005 55.8533
|
| 84 |
+
S 41.4271 40.4047 55.9956
|
| 85 |
+
S 41.2602 40.5463 56.0673
|
| 86 |
+
S 41.1601 40.5640 56.1552
|
| 87 |
+
S 41.1097 40.5822 56.2550
|
| 88 |
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S 41.0420 40.6876 56.2151
|
| 89 |
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S 41.0326 40.7064 56.1931
|
| 90 |
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S 41.1362 40.7615 56.2233
|
| 91 |
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S 41.2668 40.8509 56.3677
|
| 92 |
+
S 41.3478 41.0508 56.5522
|
| 93 |
+
S 41.5617 41.2979 56.5915
|
| 94 |
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S 41.7615 41.6296 56.5856
|
| 95 |
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S 41.8629 41.9709 56.5903
|
| 96 |
+
S 41.8668 42.3075 56.4699
|
| 97 |
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S 41.9308 42.5330 56.2281
|
| 98 |
+
S 41.9037 42.8395 56.1690
|
| 99 |
+
S 41.9133 43.0353 56.0588
|
2b17_ligand_native_384/MCpath36.xyz
ADDED
|
@@ -0,0 +1,157 @@
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| 1 |
+
155
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| 2 |
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155
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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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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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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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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 38.7886 39.6622 48.5895
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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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| 90 |
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| 91 |
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| 95 |
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| 96 |
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| 97 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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|
| 125 |
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| 126 |
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S 40.5651 38.7853 53.6710
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| 127 |
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S 40.4389 38.6453 53.7803
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| 128 |
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S 40.3264 38.5922 53.6898
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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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S 40.3885 37.8705 53.7892
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| 135 |
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S 40.4708 37.8897 53.7827
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| 136 |
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| 137 |
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S 40.6887 37.7493 53.7032
|
| 138 |
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|
| 139 |
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S 40.6861 37.5197 53.4714
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| 140 |
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S 40.6896 37.3667 53.5647
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 157 |
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|
2b17_ligand_native_384/MCpath37.xyz
ADDED
|
@@ -0,0 +1,63 @@
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|
| 1 |
+
61
|
| 2 |
+
61
|
| 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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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 40.5690 38.8087 49.6568
|
| 15 |
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|
| 16 |
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S 40.3718 38.8470 50.1709
|
| 17 |
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S 40.2207 38.8522 50.3554
|
| 18 |
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S 40.1240 38.8131 50.5443
|
| 19 |
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S 40.0381 38.7471 50.6794
|
| 20 |
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S 39.8175 38.7445 50.7775
|
| 21 |
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S 39.5508 38.6654 50.7920
|
| 22 |
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S 39.4494 38.5268 50.7997
|
| 23 |
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S 39.4400 38.5000 50.7996
|
| 24 |
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S 39.4908 38.5387 50.8287
|
| 25 |
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S 39.5203 38.5255 50.8758
|
| 26 |
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S 39.5208 38.4607 51.0000
|
| 27 |
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S 39.5238 38.4719 51.1933
|
| 28 |
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S 39.5273 38.4854 51.3586
|
| 29 |
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S 39.4113 38.3844 51.4577
|
| 30 |
+
S 39.2410 38.3331 51.5311
|
| 31 |
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S 39.0821 38.2710 51.6856
|
| 32 |
+
S 38.9444 38.2465 51.8545
|
| 33 |
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S 38.8171 38.2943 52.0357
|
| 34 |
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S 38.7654 38.2868 52.2600
|
| 35 |
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S 38.6882 38.2731 52.4398
|
| 36 |
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S 38.6511 38.3119 52.5625
|
| 37 |
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S 38.6545 38.3944 52.6550
|
| 38 |
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S 38.5852 38.4613 52.6567
|
| 39 |
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S 38.4586 38.5025 52.7046
|
| 40 |
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S 38.3595 38.4254 52.7860
|
| 41 |
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S 38.3400 38.3865 52.8989
|
| 42 |
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S 38.3589 38.4537 53.0570
|
| 43 |
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S 38.3812 38.3960 53.2386
|
| 44 |
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S 38.3533 38.3457 53.5278
|
| 45 |
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S 38.4114 38.2281 53.8947
|
| 46 |
+
S 38.5961 38.2227 54.1352
|
| 47 |
+
S 38.8246 38.2837 54.3534
|
| 48 |
+
S 39.0432 38.3983 54.6607
|
| 49 |
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S 39.1980 38.5796 55.0307
|
| 50 |
+
S 39.3290 38.7764 55.3644
|
| 51 |
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S 39.2806 38.9535 55.5246
|
| 52 |
+
S 39.0519 39.0736 55.5146
|
| 53 |
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S 38.8225 39.1691 55.5575
|
| 54 |
+
S 38.7249 39.2074 55.6442
|
| 55 |
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S 38.7522 39.2319 55.7381
|
| 56 |
+
S 38.7790 39.3277 55.7166
|
| 57 |
+
S 38.7899 39.3415 55.6661
|
| 58 |
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S 38.8369 39.2827 55.7337
|
| 59 |
+
S 38.8047 39.1779 55.8085
|
| 60 |
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S 38.6616 39.1368 55.8064
|
| 61 |
+
S 38.4564 39.0687 55.8174
|
| 62 |
+
S 38.1991 39.0661 55.9419
|
| 63 |
+
S 38.0263 39.0625 56.1633
|
2b17_ligand_native_384/MCpath38.xyz
ADDED
|
@@ -0,0 +1,210 @@
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|
| 1 |
+
208
|
| 2 |
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208
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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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S 42.4487 40.2370 48.3737
|
| 38 |
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S 42.4927 40.5150 48.2553
|
| 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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| 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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| 128 |
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| 129 |
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| 130 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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|
| 168 |
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|
| 169 |
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|
| 170 |
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|
| 171 |
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|
| 172 |
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| 173 |
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|
| 174 |
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| 175 |
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|
| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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| 194 |
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| 195 |
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| 198 |
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| 201 |
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|
| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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|
| 207 |
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| 209 |
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S 41.9501 43.8799 51.8638
|
| 210 |
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|
2b17_ligand_native_384/MCpath39.xyz
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
121
|
| 2 |
+
121
|
| 3 |
+
S 40.9123 39.3981 49.9153
|
| 4 |
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S 40.8006 39.4155 49.8455
|
| 5 |
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S 40.7131 39.4180 49.8078
|
| 6 |
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S 40.6730 39.3636 49.7248
|
| 7 |
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|
| 8 |
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S 40.6219 39.5645 49.5365
|
| 9 |
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S 40.6311 39.7040 49.5025
|
| 10 |
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S 40.7144 39.8129 49.4807
|
| 11 |
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S 40.9237 39.8775 49.4423
|
| 12 |
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S 41.1425 39.7704 49.3491
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 41.7470 39.5502 48.9799
|
| 18 |
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S 41.8375 39.6992 48.8334
|
| 19 |
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S 41.9673 39.7579 48.6138
|
| 20 |
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S 42.0794 39.6996 48.3316
|
| 21 |
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|
| 22 |
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|
| 23 |
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S 42.5139 39.6527 47.9666
|
| 24 |
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S 42.5580 39.6182 47.9707
|
| 25 |
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S 42.6061 39.7452 48.0432
|
| 26 |
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S 42.7140 39.7893 48.1018
|
| 27 |
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S 42.8803 39.9407 48.2985
|
| 28 |
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S 42.9650 40.1114 48.4206
|
| 29 |
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S 42.9379 40.5746 48.5367
|
| 30 |
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S 42.9314 41.0702 48.5603
|
| 31 |
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S 42.8407 41.3698 48.5451
|
| 32 |
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S 42.7573 41.4324 48.5768
|
| 33 |
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S 42.5759 41.3967 48.6539
|
| 34 |
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S 42.4207 41.4368 48.7227
|
| 35 |
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| 36 |
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S 42.2858 41.2464 48.8025
|
| 37 |
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S 42.2659 41.3458 48.6500
|
| 38 |
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S 42.3097 41.2692 48.5781
|
| 39 |
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S 42.3352 41.1872 48.5046
|
| 40 |
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S 42.3160 41.3060 48.5164
|
| 41 |
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S 42.3095 41.2550 48.5522
|
| 42 |
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S 42.3851 41.2485 48.4501
|
| 43 |
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S 42.4793 41.2997 48.2855
|
| 44 |
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S 42.6418 41.3029 48.2555
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| 45 |
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S 42.7962 41.3494 48.2673
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| 46 |
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S 42.9331 41.3504 48.2015
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| 47 |
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S 43.1196 41.3787 48.1409
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| 48 |
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S 43.4398 41.3266 48.0336
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| 49 |
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S 43.6741 41.3485 48.0927
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| 50 |
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S 43.7253 41.5043 48.2085
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| 51 |
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S 43.8270 41.5895 48.3837
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| 52 |
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S 44.0398 41.5551 48.5263
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| 53 |
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S 44.1103 41.4459 48.5987
|
| 54 |
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S 44.1156 41.4399 48.6573
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| 55 |
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S 44.0604 41.4685 48.7829
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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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S 43.6721 41.4009 49.8819
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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| 76 |
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| 77 |
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S 40.8210 39.6674 51.2394
|
| 78 |
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|
| 79 |
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S 40.4476 39.2857 51.2188
|
| 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 39.4865 38.0008 51.3334
|
| 88 |
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S 39.1907 37.8889 51.3288
|
| 89 |
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S 38.9888 37.7566 51.2925
|
| 90 |
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S 38.6128 37.6117 51.2473
|
| 91 |
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S 38.2930 37.3828 51.3147
|
| 92 |
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S 38.0741 37.1965 51.4230
|
| 93 |
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S 37.8475 37.1084 51.4859
|
| 94 |
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S 37.7000 36.9583 51.4630
|
| 95 |
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S 37.6549 36.7718 51.3856
|
| 96 |
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S 37.7583 36.5931 51.2790
|
| 97 |
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S 37.8710 36.4581 51.1381
|
| 98 |
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S 37.8157 36.4385 51.0340
|
| 99 |
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S 37.8803 36.4164 50.9601
|
| 100 |
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S 38.0105 36.4780 50.9971
|
| 101 |
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S 38.1053 36.5733 51.1099
|
| 102 |
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S 38.2974 36.6535 51.2510
|
| 103 |
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S 38.5597 36.7716 51.4004
|
| 104 |
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S 38.7824 36.8717 51.5780
|
| 105 |
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|
| 106 |
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|
| 107 |
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S 39.2756 37.1996 52.0595
|
| 108 |
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S 39.3430 37.3332 52.2802
|
| 109 |
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S 39.3517 37.4579 52.3904
|
| 110 |
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S 39.3740 37.4881 52.4311
|
| 111 |
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|
| 112 |
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S 39.2954 37.2975 52.6244
|
| 113 |
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S 39.2908 37.2577 52.8436
|
| 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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|
2b17_ligand_native_384/MCpath4.xyz
ADDED
|
@@ -0,0 +1,100 @@
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| 1 |
+
98
|
| 2 |
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98
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| 3 |
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| 4 |
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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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| 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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| 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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S 38.9955 37.4960 51.8970
|
| 66 |
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S 38.9789 37.3450 52.1171
|
| 67 |
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S 38.8821 37.2483 52.3114
|
| 68 |
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S 38.7118 37.1910 52.5603
|
| 69 |
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S 38.5148 37.2119 52.7870
|
| 70 |
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S 38.3643 37.3398 52.9264
|
| 71 |
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S 38.3106 37.3937 52.9603
|
| 72 |
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S 38.3055 37.5019 52.9875
|
| 73 |
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S 38.3454 37.4701 53.0397
|
| 74 |
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S 38.3650 37.4187 53.2228
|
| 75 |
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S 38.4254 37.4707 53.4277
|
| 76 |
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S 38.4356 37.5282 53.5564
|
| 77 |
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S 38.4940 37.5341 53.7481
|
| 78 |
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S 38.7069 37.5044 53.7991
|
| 79 |
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S 39.0258 37.4502 53.6890
|
| 80 |
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S 39.2857 37.4731 53.7048
|
| 81 |
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S 39.6122 37.5802 53.7813
|
| 82 |
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S 39.8824 37.6158 53.7587
|
| 83 |
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S 39.8625 37.6024 53.8087
|
| 84 |
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S 39.7810 37.6492 53.9069
|
| 85 |
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S 39.7204 37.7347 54.0898
|
| 86 |
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S 39.7099 37.7222 54.3570
|
| 87 |
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S 39.7302 37.6535 54.6570
|
| 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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S 39.8524 37.7821 55.9805
|
| 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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|
2b17_ligand_native_384/MCpath40.xyz
ADDED
|
@@ -0,0 +1,180 @@
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| 1 |
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178
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| 2 |
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178
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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S 40.7476 39.5614 48.9614
|
| 20 |
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S 40.7433 39.6011 49.0955
|
| 21 |
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2b17_ligand_native_384/MCpath41.xyz
ADDED
|
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| 1 |
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120
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120
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| 113 |
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S 41.3584 41.2969 54.3206
|
| 114 |
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S 41.4302 41.5306 54.2687
|
| 115 |
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S 41.5004 41.7333 54.1709
|
| 116 |
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S 41.5415 41.9757 54.2179
|
| 117 |
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S 41.5779 42.2077 54.3745
|
| 118 |
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S 41.5986 42.3582 54.4812
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| 119 |
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S 41.6656 42.5053 54.5796
|
| 120 |
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S 41.8079 42.6472 54.6995
|
| 121 |
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S 41.8861 42.8789 54.7907
|
| 122 |
+
S 41.8381 43.0475 54.8996
|
2b17_ligand_native_384/MCpath42.xyz
ADDED
|
@@ -0,0 +1,127 @@
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| 1 |
+
125
|
| 2 |
+
125
|
| 3 |
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S 40.5166 39.1175 49.9852
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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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| 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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S 40.5237 39.2951 49.3876
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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 40.5455 39.3051 49.5946
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| 27 |
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S 40.4941 39.2213 49.4676
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| 28 |
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S 40.5543 39.2001 49.3660
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| 29 |
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S 40.7297 39.3020 49.2363
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| 30 |
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S 40.7545 39.4422 49.0435
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| 31 |
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S 40.7264 39.5601 49.0497
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| 32 |
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S 40.7105 39.6232 49.1513
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| 33 |
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S 40.7475 39.6974 49.2940
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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S 40.3630 39.6598 49.6901
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| 38 |
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S 40.1995 39.6583 49.6844
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| 39 |
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S 40.1710 39.5913 49.7443
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| 40 |
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S 40.1723 39.5545 49.8291
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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S 40.2673 39.6333 52.1702
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| 48 |
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S 40.3338 39.7657 52.1648
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| 49 |
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S 40.4115 39.8818 52.1889
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| 50 |
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S 40.4959 39.8923 52.1904
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| 51 |
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S 40.5858 39.9351 52.1161
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| 52 |
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S 40.6733 39.8696 52.0122
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| 53 |
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S 40.7235 39.6512 51.9449
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| 54 |
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S 40.7503 39.4987 51.8872
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| 55 |
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S 40.7230 39.4909 51.8340
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| 56 |
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S 40.7346 39.5684 51.8772
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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S 40.4448 39.7081 52.1368
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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S 40.5658 39.7954 53.1323
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| 70 |
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| 71 |
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S 40.4742 39.8106 53.8045
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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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| 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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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 114 |
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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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|
2b17_ligand_native_384/MCpath43.xyz
ADDED
|
@@ -0,0 +1,220 @@
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| 1 |
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218
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| 2 |
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218
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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S 40.4247 39.5115 49.5496
|
| 27 |
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S 40.4398 39.4350 49.4892
|
| 28 |
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S 40.4680 39.3015 49.5522
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| 29 |
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S 40.4136 39.1484 49.6914
|
| 30 |
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S 40.3115 39.0044 49.7537
|
| 31 |
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|
| 32 |
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S 40.2275 38.3211 49.9737
|
| 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 39.4455 38.7969 51.1917
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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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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S 37.5502 37.1613 50.5525
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| 56 |
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S 37.4831 37.1625 50.4082
|
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2b17_ligand_native_384/MCpath44.xyz
ADDED
|
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| 1 |
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| 151 |
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2b17_ligand_native_384/MCpath45.xyz
ADDED
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@@ -0,0 +1,90 @@
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2b17_ligand_native_384/MCpath46.xyz
ADDED
|
@@ -0,0 +1,112 @@
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2b17_ligand_native_384/MCpath47.xyz
ADDED
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2b17_ligand_native_384/MCpath48.xyz
ADDED
|
@@ -0,0 +1,160 @@
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2b17_ligand_native_384/MCpath49.xyz
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
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127
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| 2 |
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127
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| 3 |
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| 4 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 39 |
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| 40 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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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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| 86 |
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| 87 |
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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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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 129 |
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2b17_ligand_native_384/MCpath5.xyz
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
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177
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| 2 |
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177
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 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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| 60 |
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| 63 |
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| 64 |
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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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| 170 |
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| 178 |
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|
| 179 |
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|
2b17_ligand_native_384/MCpath50.xyz
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
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127
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127
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| 129 |
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|
2b17_ligand_native_384/MCpath6.xyz
ADDED
|
@@ -0,0 +1,151 @@
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| 1 |
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149
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| 2 |
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149
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| 3 |
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| 12 |
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2b17_ligand_native_384/MCpath7.xyz
ADDED
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| 124 |
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| 125 |
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| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 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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|
| 151 |
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|
| 152 |
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|
| 153 |
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S 40.8066 41.9076 58.7150
|
| 154 |
+
S 40.7018 42.0178 58.8437
|
2b17_ligand_native_384/MCpath8.xyz
ADDED
|
@@ -0,0 +1,97 @@
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|
| 1 |
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95
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| 2 |
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95
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| 19 |
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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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| 49 |
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| 50 |
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| 72 |
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| 74 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 96 |
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| 97 |
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