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- .gitattributes +50 -0
- 5nvx_ligand_native_129/MCpath1.xyz +246 -0
- 5nvx_ligand_native_129/MCpath10.xyz +194 -0
- 5nvx_ligand_native_129/MCpath11.xyz +152 -0
- 5nvx_ligand_native_129/MCpath12.xyz +221 -0
- 5nvx_ligand_native_129/MCpath13.xyz +204 -0
- 5nvx_ligand_native_129/MCpath14.xyz +192 -0
- 5nvx_ligand_native_129/MCpath15.xyz +188 -0
- 5nvx_ligand_native_129/MCpath16.xyz +192 -0
- 5nvx_ligand_native_129/MCpath17.xyz +215 -0
- 5nvx_ligand_native_129/MCpath18.xyz +127 -0
- 5nvx_ligand_native_129/MCpath19.xyz +104 -0
- 5nvx_ligand_native_129/MCpath2.xyz +146 -0
- 5nvx_ligand_native_129/MCpath20.xyz +178 -0
- 5nvx_ligand_native_129/MCpath21.xyz +162 -0
- 5nvx_ligand_native_129/MCpath22.xyz +146 -0
- 5nvx_ligand_native_129/MCpath23.xyz +236 -0
- 5nvx_ligand_native_129/MCpath24.xyz +192 -0
- 5nvx_ligand_native_129/MCpath25.xyz +201 -0
- 5nvx_ligand_native_129/MCpath26.xyz +104 -0
- 5nvx_ligand_native_129/MCpath27.xyz +261 -0
- 5nvx_ligand_native_129/MCpath28.xyz +159 -0
- 5nvx_ligand_native_129/MCpath29.xyz +97 -0
- 5nvx_ligand_native_129/MCpath3.xyz +182 -0
- 5nvx_ligand_native_129/MCpath30.xyz +128 -0
- 5nvx_ligand_native_129/MCpath31.xyz +125 -0
- 5nvx_ligand_native_129/MCpath32.xyz +136 -0
- 5nvx_ligand_native_129/MCpath33.xyz +148 -0
- 5nvx_ligand_native_129/MCpath34.xyz +188 -0
- 5nvx_ligand_native_129/MCpath35.xyz +133 -0
- 5nvx_ligand_native_129/MCpath36.xyz +98 -0
- 5nvx_ligand_native_129/MCpath37.xyz +195 -0
- 5nvx_ligand_native_129/MCpath38.xyz +109 -0
- 5nvx_ligand_native_129/MCpath39.xyz +257 -0
- 5nvx_ligand_native_129/MCpath4.xyz +182 -0
- 5nvx_ligand_native_129/MCpath40.xyz +145 -0
- 5nvx_ligand_native_129/MCpath41.xyz +123 -0
- 5nvx_ligand_native_129/MCpath42.xyz +131 -0
- 5nvx_ligand_native_129/MCpath43.xyz +352 -0
- 5nvx_ligand_native_129/MCpath44.xyz +118 -0
- 5nvx_ligand_native_129/MCpath45.xyz +286 -0
- 5nvx_ligand_native_129/MCpath46.xyz +144 -0
- 5nvx_ligand_native_129/MCpath47.xyz +309 -0
- 5nvx_ligand_native_129/MCpath48.xyz +199 -0
- 5nvx_ligand_native_129/MCpath49.xyz +198 -0
- 5nvx_ligand_native_129/MCpath5.xyz +146 -0
- 5nvx_ligand_native_129/MCpath50.xyz +208 -0
- 5nvx_ligand_native_129/MCpath6.xyz +138 -0
- 5nvx_ligand_native_129/MCpath7.xyz +221 -0
- 5nvx_ligand_native_129/MCpath8.xyz +175 -0
.gitattributes
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| 5963 |
5j64_ligand_native_504/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j64_ligand_native_504/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j64_ligand_native_504/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j64_ligand_native_504/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5j64_ligand_native_504/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/MCpath1.xyz
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| 31 |
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| 32 |
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| 33 |
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| 39 |
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| 49 |
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S 31.3290 45.2094 82.7376
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| 50 |
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S 31.3080 45.1521 82.8010
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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S 32.4633 45.7515 84.4114
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| 65 |
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|
5nvx_ligand_native_129/MCpath10.xyz
ADDED
|
@@ -0,0 +1,194 @@
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|
| 1 |
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192
|
| 2 |
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192
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| 3 |
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| 4 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 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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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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S 30.7610 45.5065 82.3925
|
| 65 |
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S 30.5912 45.5752 82.3855
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| 66 |
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5nvx_ligand_native_129/MCpath11.xyz
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
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150
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| 2 |
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150
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| 27 |
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| 28 |
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| 29 |
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| 31 |
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| 32 |
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| 33 |
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| 39 |
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| 40 |
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| 48 |
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| 53 |
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| 54 |
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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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 75 |
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5nvx_ligand_native_129/MCpath12.xyz
ADDED
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@@ -0,0 +1,221 @@
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| 1 |
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219
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| 2 |
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219
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|
| 219 |
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S 23.7634 46.4340 86.4394
|
| 220 |
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|
| 221 |
+
S 23.4073 46.4885 86.5749
|
5nvx_ligand_native_129/MCpath13.xyz
ADDED
|
@@ -0,0 +1,204 @@
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|
| 1 |
+
202
|
| 2 |
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202
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 93 |
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| 95 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 128 |
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| 129 |
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| 196 |
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| 201 |
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| 202 |
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| 203 |
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|
| 204 |
+
S 23.4090 47.3132 94.3816
|
5nvx_ligand_native_129/MCpath14.xyz
ADDED
|
@@ -0,0 +1,192 @@
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|
| 1 |
+
190
|
| 2 |
+
190
|
| 3 |
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S 33.3039 45.7985 82.6225
|
| 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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S 32.9398 45.5617 82.2794
|
| 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 32.6983 45.4384 82.3369
|
| 27 |
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S 32.6948 45.5365 82.3696
|
| 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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S 31.8342 45.3156 82.4598
|
| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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S 31.1716 45.7396 82.3453
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| 51 |
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| 52 |
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S 31.1336 45.6248 82.3925
|
| 53 |
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S 31.1110 45.5584 82.4006
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| 54 |
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S 31.0212 45.5362 82.4900
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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|
| 80 |
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| 81 |
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S 31.7088 45.1056 84.6357
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| 82 |
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S 31.7488 45.1264 84.6716
|
| 83 |
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S 31.8210 45.1790 84.7605
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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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S 30.7113 45.5420 86.4722
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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|
| 112 |
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S 29.5138 45.8677 86.6990
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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|
| 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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S 28.1013 46.7008 89.0342
|
| 153 |
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|
| 154 |
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|
| 155 |
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|
| 156 |
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| 157 |
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| 158 |
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| 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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S 26.4119 47.3913 90.0396
|
| 175 |
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| 176 |
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| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
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S 24.5524 46.6802 90.3743
|
| 192 |
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S 24.4354 46.6127 90.4200
|
5nvx_ligand_native_129/MCpath15.xyz
ADDED
|
@@ -0,0 +1,188 @@
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|
| 1 |
+
186
|
| 2 |
+
186
|
| 3 |
+
S 32.9632 45.7584 82.4685
|
| 4 |
+
S 33.0000 45.6961 82.4121
|
| 5 |
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S 32.9683 45.7672 82.3708
|
| 6 |
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S 32.9388 45.8670 82.3069
|
| 7 |
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S 32.9234 45.9649 82.3203
|
| 8 |
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S 32.8317 45.9341 82.3818
|
| 9 |
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S 32.8115 45.7873 82.4838
|
| 10 |
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S 32.8146 45.6842 82.4449
|
| 11 |
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S 32.8062 45.7076 82.4438
|
| 12 |
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S 32.7623 45.6862 82.5178
|
| 13 |
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S 32.6491 45.6423 82.6165
|
| 14 |
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S 32.5912 45.5930 82.6205
|
| 15 |
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S 32.6824 45.5535 82.5696
|
| 16 |
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S 32.7689 45.4717 82.5406
|
| 17 |
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S 32.7620 45.3775 82.5848
|
| 18 |
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S 32.7634 45.2913 82.5634
|
| 19 |
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S 32.7184 45.2424 82.5368
|
| 20 |
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S 32.6897 45.3222 82.5445
|
| 21 |
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S 32.6224 45.4635 82.6121
|
| 22 |
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S 32.5211 45.5410 82.6660
|
| 23 |
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S 32.4049 45.5737 82.6945
|
| 24 |
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S 32.3740 45.5811 82.7021
|
| 25 |
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S 32.3077 45.6508 82.6273
|
| 26 |
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| 29 |
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5nvx_ligand_native_129/MCpath16.xyz
ADDED
|
@@ -0,0 +1,192 @@
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|
| 1 |
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190
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| 2 |
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190
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| 3 |
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| 4 |
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| 19 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 44 |
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| 45 |
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| 48 |
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| 60 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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5nvx_ligand_native_129/MCpath17.xyz
ADDED
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| 1 |
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213
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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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S 28.6647 47.1148 87.6570
|
| 146 |
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S 28.5294 47.2620 87.8083
|
| 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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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 167 |
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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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|
| 176 |
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|
| 177 |
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|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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S 26.0319 47.5436 88.2352
|
| 184 |
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S 25.9011 47.6272 88.3016
|
| 185 |
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S 25.7234 47.5900 88.2614
|
| 186 |
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S 25.5903 47.6039 88.2388
|
| 187 |
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|
| 188 |
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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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|
| 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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|
| 208 |
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|
| 209 |
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|
| 210 |
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|
| 211 |
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| 212 |
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|
| 213 |
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|
| 214 |
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|
| 215 |
+
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|
5nvx_ligand_native_129/MCpath18.xyz
ADDED
|
@@ -0,0 +1,127 @@
|
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|
| 1 |
+
125
|
| 2 |
+
125
|
| 3 |
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| 4 |
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|
| 5 |
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|
| 8 |
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|
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|
| 10 |
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|
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|
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|
| 13 |
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|
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|
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|
| 18 |
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|
| 19 |
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|
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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|
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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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|
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| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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S 28.4985 45.5340 86.0638
|
| 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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|
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|
| 103 |
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|
| 104 |
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|
| 105 |
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|
| 106 |
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|
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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| 112 |
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|
| 113 |
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|
| 114 |
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| 115 |
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|
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|
| 122 |
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|
| 123 |
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| 124 |
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|
| 126 |
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|
| 127 |
+
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|
5nvx_ligand_native_129/MCpath19.xyz
ADDED
|
@@ -0,0 +1,104 @@
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| 1 |
+
102
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| 2 |
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102
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 13 |
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| 14 |
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|
| 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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| 22 |
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| 23 |
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|
| 24 |
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S 32.3659 45.5588 82.3910
|
| 25 |
+
S 32.3922 45.4555 82.3459
|
| 26 |
+
S 32.5386 45.4288 82.3623
|
| 27 |
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S 32.5796 45.4629 82.4097
|
| 28 |
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S 32.5102 45.5342 82.3997
|
| 29 |
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S 32.4517 45.5941 82.3487
|
| 30 |
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S 32.4597 45.5723 82.3326
|
| 31 |
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S 32.4375 45.5111 82.3545
|
| 32 |
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S 32.3335 45.4829 82.3146
|
| 33 |
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S 32.2793 45.5362 82.2856
|
| 34 |
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S 32.1693 45.6747 82.2664
|
| 35 |
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S 32.1098 45.7508 82.2464
|
| 36 |
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S 32.0792 45.8510 82.1761
|
| 37 |
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S 31.9944 45.9420 82.1590
|
| 38 |
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S 31.8849 45.8096 82.2531
|
| 39 |
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S 31.7588 45.7202 82.3942
|
| 40 |
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S 31.5650 45.6329 82.5756
|
| 41 |
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S 31.3634 45.5780 82.8250
|
| 42 |
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S 31.3101 45.5759 83.1040
|
| 43 |
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S 31.3431 45.6016 83.2582
|
| 44 |
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S 31.3785 45.6144 83.3788
|
| 45 |
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S 31.4043 45.6355 83.5520
|
| 46 |
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S 31.4114 45.6215 83.7782
|
| 47 |
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S 31.4216 45.6776 83.9629
|
| 48 |
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S 31.5632 45.7046 84.0539
|
| 49 |
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S 31.7751 45.6766 84.1038
|
| 50 |
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S 31.9745 45.6171 84.0263
|
| 51 |
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S 32.2497 45.4796 83.9608
|
| 52 |
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S 32.4873 45.3625 83.9727
|
| 53 |
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S 32.7385 45.3274 84.0174
|
| 54 |
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S 32.8598 45.3097 84.0298
|
| 55 |
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S 32.9654 45.3217 84.0698
|
| 56 |
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S 32.9777 45.3523 84.1219
|
| 57 |
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S 33.0213 45.3263 84.1833
|
| 58 |
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S 33.1111 45.3771 84.2696
|
| 59 |
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S 33.2089 45.4898 84.3817
|
| 60 |
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S 33.2949 45.5744 84.4392
|
| 61 |
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S 33.3825 45.5921 84.4125
|
| 62 |
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S 33.4684 45.5470 84.3536
|
| 63 |
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S 33.5176 45.4856 84.3427
|
| 64 |
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S 33.5051 45.3963 84.3350
|
| 65 |
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S 33.4842 45.3529 84.3243
|
| 66 |
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S 33.4866 45.2733 84.3824
|
| 67 |
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S 33.4743 45.1969 84.4777
|
| 68 |
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S 33.4649 45.1798 84.5750
|
| 69 |
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S 33.5254 45.1966 84.6953
|
| 70 |
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S 33.6051 45.2106 84.7705
|
| 71 |
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S 33.6816 45.2191 84.8537
|
| 72 |
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S 33.6430 45.2351 84.9762
|
| 73 |
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S 33.5425 45.1879 85.0923
|
| 74 |
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S 33.3890 45.1635 85.2122
|
| 75 |
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S 33.2075 45.0618 85.3398
|
| 76 |
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S 33.0288 44.9899 85.4145
|
| 77 |
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S 32.8786 44.9222 85.4456
|
| 78 |
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S 32.7646 44.8787 85.5015
|
| 79 |
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S 32.6775 44.7749 85.5195
|
| 80 |
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S 32.6188 44.5831 85.5267
|
| 81 |
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S 32.5973 44.3972 85.5372
|
| 82 |
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S 32.5123 44.1881 85.5778
|
| 83 |
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S 32.3063 44.0640 85.6767
|
| 84 |
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S 32.1382 44.0692 85.7167
|
| 85 |
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S 31.9120 44.0751 85.7452
|
| 86 |
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S 31.6647 44.1201 85.7711
|
| 87 |
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S 31.5539 44.1358 85.7787
|
| 88 |
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S 31.5630 44.1502 85.7855
|
| 89 |
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S 31.5848 44.2072 85.7848
|
| 90 |
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S 31.6762 44.3286 85.7812
|
| 91 |
+
S 31.7068 44.4022 85.8170
|
| 92 |
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S 31.6738 44.4372 85.8608
|
| 93 |
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S 31.6018 44.4151 85.9233
|
| 94 |
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S 31.5825 44.4791 86.0433
|
| 95 |
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S 31.5174 44.5186 86.1071
|
| 96 |
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S 31.4650 44.5280 86.1220
|
| 97 |
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S 31.3248 44.4882 86.1151
|
| 98 |
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S 31.1475 44.4352 86.0556
|
| 99 |
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S 31.0136 44.4393 85.9442
|
| 100 |
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S 30.8420 44.4826 85.9313
|
| 101 |
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S 30.6860 44.5577 85.9739
|
| 102 |
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S 30.5594 44.6326 86.0143
|
| 103 |
+
S 30.4569 44.7022 86.0423
|
| 104 |
+
S 30.3467 44.7526 86.0727
|
5nvx_ligand_native_129/MCpath2.xyz
ADDED
|
@@ -0,0 +1,146 @@
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|
| 1 |
+
144
|
| 2 |
+
144
|
| 3 |
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S 33.1579 45.8354 82.0645
|
| 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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|
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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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|
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|
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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S 32.7058 45.6364 82.6643
|
| 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 31.8695 45.5192 82.2683
|
| 50 |
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S 31.5715 45.5296 82.2935
|
| 51 |
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S 31.3470 45.5702 82.3050
|
| 52 |
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S 31.1076 45.5510 82.2422
|
| 53 |
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S 31.0204 45.4825 82.1603
|
| 54 |
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S 30.9873 45.3810 82.0285
|
| 55 |
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S 31.0613 45.3842 82.0006
|
| 56 |
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S 31.0513 45.4658 82.0650
|
| 57 |
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S 30.9958 45.5529 82.1814
|
| 58 |
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S 30.9551 45.4892 82.3580
|
| 59 |
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S 30.8987 45.4564 82.4039
|
| 60 |
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S 30.8825 45.4797 82.4160
|
| 61 |
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S 30.8161 45.5077 82.4115
|
| 62 |
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S 30.6451 45.4288 82.4048
|
| 63 |
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S 30.4918 45.3577 82.3367
|
| 64 |
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S 30.3420 45.2962 82.2394
|
| 65 |
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S 30.2655 45.3344 82.0929
|
| 66 |
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S 30.2927 45.3525 81.9973
|
| 67 |
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S 30.3454 45.3368 82.0242
|
| 68 |
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S 30.3535 45.4121 82.1724
|
| 69 |
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S 30.3164 45.4958 82.2590
|
| 70 |
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S 30.2754 45.6510 82.3446
|
| 71 |
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S 30.2524 45.6934 82.3879
|
| 72 |
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S 30.2505 45.7527 82.4517
|
| 73 |
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S 30.2526 45.8554 82.5547
|
| 74 |
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S 30.2706 45.8947 82.6204
|
| 75 |
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S 30.2069 45.8267 82.6453
|
| 76 |
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S 30.1181 45.7588 82.6446
|
| 77 |
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S 30.0557 45.8162 82.5853
|
| 78 |
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S 29.9806 45.8643 82.5231
|
| 79 |
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S 29.9026 45.8360 82.5096
|
| 80 |
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S 29.9334 45.7370 82.5010
|
| 81 |
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S 29.8395 45.6939 82.4336
|
| 82 |
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S 29.7446 45.7261 82.3512
|
| 83 |
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S 29.6462 45.7500 82.2285
|
| 84 |
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S 29.4496 45.7445 82.1620
|
| 85 |
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S 29.3305 45.7991 82.2035
|
| 86 |
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S 29.2945 45.7833 82.2271
|
| 87 |
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S 29.2969 45.7185 82.2122
|
| 88 |
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S 29.2697 45.6841 82.1881
|
| 89 |
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S 29.2359 45.6053 82.2333
|
| 90 |
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S 29.1701 45.5168 82.2594
|
| 91 |
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S 29.0568 45.3746 82.3482
|
| 92 |
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S 28.8974 45.3046 82.3690
|
| 93 |
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S 28.7552 45.2619 82.4158
|
| 94 |
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S 28.6610 45.1927 82.4415
|
| 95 |
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S 28.4825 45.1626 82.4242
|
| 96 |
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S 28.3319 45.2114 82.4261
|
| 97 |
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S 28.2903 45.2179 82.3664
|
| 98 |
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S 28.2412 45.2415 82.2626
|
| 99 |
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S 28.1356 45.2621 82.1677
|
| 100 |
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S 28.1164 45.1595 82.1342
|
| 101 |
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S 28.1217 45.0695 82.0710
|
| 102 |
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S 28.1250 45.0973 82.0974
|
| 103 |
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S 28.0920 45.1642 82.1027
|
| 104 |
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S 28.0812 45.2670 82.0756
|
| 105 |
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|
| 106 |
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|
| 107 |
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S 27.9767 45.5216 82.2172
|
| 108 |
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S 27.8347 45.5943 82.2464
|
| 109 |
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S 27.6566 45.6567 82.2784
|
| 110 |
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S 27.4800 45.7478 82.3222
|
| 111 |
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S 27.2788 45.7970 82.3370
|
| 112 |
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S 27.2131 45.7558 82.4160
|
| 113 |
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S 27.1876 45.6633 82.4779
|
| 114 |
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S 27.1692 45.6204 82.5124
|
| 115 |
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S 27.1279 45.6891 82.5533
|
| 116 |
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S 26.9763 45.6855 82.5722
|
| 117 |
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S 26.7631 45.6187 82.5617
|
| 118 |
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S 26.5054 45.5608 82.4784
|
| 119 |
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S 26.2992 45.4745 82.4817
|
| 120 |
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S 26.1393 45.4484 82.5615
|
| 121 |
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S 26.0672 45.4907 82.6146
|
| 122 |
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S 25.9693 45.5513 82.5239
|
| 123 |
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S 25.8639 45.5734 82.4116
|
| 124 |
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S 25.6847 45.5826 82.3036
|
| 125 |
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S 25.5361 45.6381 82.2630
|
| 126 |
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S 25.3911 45.7059 82.2064
|
| 127 |
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S 25.2912 45.7513 82.2508
|
| 128 |
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S 25.2162 45.7786 82.2603
|
| 129 |
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S 25.0726 45.7636 82.2562
|
| 130 |
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S 25.0542 45.7147 82.2595
|
| 131 |
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S 25.0706 45.7098 82.2255
|
| 132 |
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S 25.0611 45.7510 82.1540
|
| 133 |
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S 25.0208 45.8319 82.1329
|
| 134 |
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S 25.0089 45.8836 82.1476
|
| 135 |
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S 24.9592 45.8708 82.2077
|
| 136 |
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S 24.8673 45.8041 82.2257
|
| 137 |
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S 24.7469 45.6955 82.2430
|
| 138 |
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S 24.6961 45.6773 82.2429
|
| 139 |
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S 24.6783 45.6856 82.2758
|
| 140 |
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S 24.6349 45.6080 82.3217
|
| 141 |
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S 24.5981 45.4838 82.3461
|
| 142 |
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S 24.6003 45.3824 82.4183
|
| 143 |
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S 24.6102 45.3331 82.5702
|
| 144 |
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S 24.5810 45.3722 82.7204
|
| 145 |
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S 24.4542 45.3444 82.7687
|
| 146 |
+
S 24.3753 45.3264 82.7805
|
5nvx_ligand_native_129/MCpath20.xyz
ADDED
|
@@ -0,0 +1,178 @@
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|
| 1 |
+
176
|
| 2 |
+
176
|
| 3 |
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S 33.1249 45.8823 82.3070
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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S 32.6799 45.3260 83.5288
|
| 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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S 32.8069 45.4332 83.6423
|
| 36 |
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|
| 37 |
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S 32.6228 45.3681 83.5096
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| 38 |
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S 32.5952 45.4509 83.5097
|
| 39 |
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|
| 40 |
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S 32.7195 45.5280 83.4224
|
| 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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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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S 31.2691 45.4118 85.8657
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| 65 |
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S 31.0962 45.4217 86.0192
|
| 66 |
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S 31.0360 45.4179 86.1619
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| 67 |
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|
| 68 |
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S 30.9124 45.5099 86.3435
|
| 69 |
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S 30.7794 45.5408 86.4429
|
| 70 |
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S 30.6984 45.5645 86.5891
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| 71 |
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S 30.6798 45.5650 86.7453
|
| 72 |
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S 30.6694 45.5384 86.8594
|
| 73 |
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|
| 74 |
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|
| 75 |
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| 76 |
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|
| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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S 32.0331 45.4186 89.3916
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 119 |
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| 120 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 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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S 31.7904 46.3979 93.5754
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| 142 |
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S 31.8393 46.4082 93.5957
|
| 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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| 155 |
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S 31.5459 47.4539 94.6399
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| 156 |
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S 31.4992 47.4250 94.6596
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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S 31.2392 47.3721 95.5087
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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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S 31.1136 47.7317 96.1689
|
| 170 |
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S 31.2476 47.8003 96.1707
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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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| 176 |
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| 178 |
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|
5nvx_ligand_native_129/MCpath21.xyz
ADDED
|
@@ -0,0 +1,162 @@
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|
| 1 |
+
160
|
| 2 |
+
160
|
| 3 |
+
S 32.9417 45.8201 82.3213
|
| 4 |
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S 32.9758 45.8270 82.3651
|
| 5 |
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S 33.0330 45.7954 82.4136
|
| 6 |
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S 33.0717 45.7830 82.4657
|
| 7 |
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S 33.0345 45.7830 82.5104
|
| 8 |
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|
| 9 |
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S 32.9129 45.7177 82.4469
|
| 10 |
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S 32.8003 45.7017 82.4505
|
| 11 |
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S 32.7197 45.7295 82.3979
|
| 12 |
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S 32.7226 45.7558 82.3262
|
| 13 |
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S 32.8189 45.7913 82.2658
|
| 14 |
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S 32.8033 45.6934 82.2557
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 32.6686 45.5145 82.2407
|
| 18 |
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S 32.6659 45.5491 82.1760
|
| 19 |
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S 32.6902 45.6757 82.0987
|
| 20 |
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S 32.6893 45.6666 82.0818
|
| 21 |
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S 32.6253 45.5070 82.1270
|
| 22 |
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S 32.5535 45.3913 82.1543
|
| 23 |
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S 32.5432 45.3350 82.1610
|
| 24 |
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S 32.5423 45.3841 82.1848
|
| 25 |
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S 32.4822 45.4029 82.2664
|
| 26 |
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S 32.3330 45.3628 82.3365
|
| 27 |
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S 32.2543 45.3211 82.4006
|
| 28 |
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S 32.1270 45.2774 82.4711
|
| 29 |
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S 32.0716 45.3204 82.4989
|
| 30 |
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S 32.0503 45.3453 82.5506
|
| 31 |
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S 31.9595 45.3947 82.5424
|
| 32 |
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S 31.9035 45.4488 82.5426
|
| 33 |
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S 31.7220 45.5054 82.6354
|
| 34 |
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S 31.5490 45.5748 82.7201
|
| 35 |
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S 31.4223 45.6330 82.7112
|
| 36 |
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S 31.3856 45.5817 82.6719
|
| 37 |
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S 31.3871 45.5445 82.6711
|
| 38 |
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S 31.3010 45.4971 82.6930
|
| 39 |
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S 31.3560 45.5876 82.6704
|
| 40 |
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S 31.4692 45.5809 82.5831
|
| 41 |
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S 31.5461 45.5695 82.5627
|
| 42 |
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S 31.5245 45.5534 82.5070
|
| 43 |
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S 31.5040 45.5477 82.3869
|
| 44 |
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S 31.4130 45.6178 82.2807
|
| 45 |
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S 31.4517 45.5602 82.2404
|
| 46 |
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S 31.4901 45.3565 82.2023
|
| 47 |
+
S 31.4503 45.2651 82.1600
|
| 48 |
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S 31.4341 45.2609 82.3029
|
| 49 |
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S 31.3799 45.4017 82.3848
|
| 50 |
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S 31.2915 45.5430 82.3914
|
| 51 |
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S 31.2726 45.6476 82.3540
|
| 52 |
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S 31.3192 45.7273 82.3382
|
| 53 |
+
S 31.3580 45.8246 82.3659
|
| 54 |
+
S 31.3206 45.8705 82.3868
|
| 55 |
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S 31.1922 45.9140 82.3584
|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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| 62 |
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| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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|
| 71 |
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| 72 |
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|
| 73 |
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| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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| 78 |
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| 79 |
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|
| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 128 |
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| 129 |
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| 132 |
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| 133 |
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| 134 |
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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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S 25.2685 46.1997 87.3036
|
| 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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|
| 156 |
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| 157 |
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| 158 |
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|
| 159 |
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| 160 |
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|
| 161 |
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|
| 162 |
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|
5nvx_ligand_native_129/MCpath22.xyz
ADDED
|
@@ -0,0 +1,146 @@
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| 1 |
+
144
|
| 2 |
+
144
|
| 3 |
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S 32.9980 45.9097 82.3819
|
| 4 |
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|
| 5 |
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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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|
| 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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S 30.1883 45.3507 82.1663
|
| 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 29.3754 45.3242 82.8528
|
| 68 |
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S 29.3389 45.3466 83.0921
|
| 69 |
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S 29.3834 45.3255 83.3226
|
| 70 |
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S 29.4030 45.3480 83.5650
|
| 71 |
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S 29.3704 45.4502 83.7809
|
| 72 |
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S 29.3512 45.5448 83.9701
|
| 73 |
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S 29.3861 45.5954 84.0919
|
| 74 |
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S 29.4111 45.6553 84.1773
|
| 75 |
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S 29.4880 45.8051 84.2439
|
| 76 |
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S 29.5705 45.9412 84.2216
|
| 77 |
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S 29.5743 45.9366 84.1996
|
| 78 |
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S 29.6222 45.8934 84.1612
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| 79 |
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| 80 |
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|
| 81 |
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S 29.6835 45.8628 84.2099
|
| 82 |
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S 29.7380 45.8366 84.2387
|
| 83 |
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S 29.7229 45.8884 84.2379
|
| 84 |
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S 29.6623 45.9345 84.2847
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| 85 |
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S 29.6531 45.9105 84.3822
|
| 86 |
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S 29.6280 45.8711 84.4656
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| 87 |
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S 29.6660 45.9093 84.5927
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| 88 |
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|
| 89 |
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|
| 90 |
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S 29.6826 45.7864 84.7560
|
| 91 |
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S 29.6415 45.7284 84.6771
|
| 92 |
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S 29.6665 45.6639 84.6914
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| 93 |
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|
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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S 28.1714 45.8223 87.8966
|
| 129 |
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S 28.1792 45.8588 87.9016
|
| 130 |
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|
| 131 |
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S 28.1211 45.9331 88.0149
|
| 132 |
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S 28.0488 45.8950 88.0361
|
| 133 |
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|
| 134 |
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S 27.8392 45.7523 88.1661
|
| 135 |
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S 27.7573 45.6452 88.1875
|
| 136 |
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S 27.6871 45.5376 88.2593
|
| 137 |
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S 27.5675 45.4490 88.2524
|
| 138 |
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S 27.5443 45.4122 88.3400
|
| 139 |
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S 27.5285 45.3861 88.3741
|
| 140 |
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|
| 141 |
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|
| 142 |
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S 27.4075 45.3345 88.4265
|
| 143 |
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S 27.1982 45.2699 88.4803
|
| 144 |
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|
| 145 |
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S 26.8227 45.0788 88.4126
|
| 146 |
+
S 26.6597 44.9924 88.4147
|
5nvx_ligand_native_129/MCpath23.xyz
ADDED
|
@@ -0,0 +1,236 @@
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| 1 |
+
234
|
| 2 |
+
234
|
| 3 |
+
S 33.0341 45.7468 82.2886
|
| 4 |
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S 33.0535 45.8093 82.2944
|
| 5 |
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S 33.1082 45.8345 82.3368
|
| 6 |
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S 33.1133 45.8678 82.4062
|
| 7 |
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S 33.0451 45.8975 82.4374
|
| 8 |
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S 33.0736 45.8737 82.4302
|
| 9 |
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S 33.0280 45.7949 82.5172
|
| 10 |
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S 32.8939 45.7956 82.5627
|
| 11 |
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S 32.8225 45.8254 82.5443
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| 12 |
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S 32.7577 45.8291 82.5374
|
| 13 |
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S 32.6962 45.8195 82.4847
|
| 14 |
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S 32.7039 45.7955 82.3461
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 32.8293 45.7081 82.2686
|
| 19 |
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S 32.7342 45.6377 82.3276
|
| 20 |
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S 32.6402 45.6327 82.3828
|
| 21 |
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|
| 22 |
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S 32.5675 45.7189 82.3240
|
| 23 |
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S 32.5361 45.6932 82.3081
|
| 24 |
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S 32.5405 45.5949 82.3529
|
| 25 |
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S 32.5771 45.4493 82.3996
|
| 26 |
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S 32.6320 45.3920 82.4312
|
| 27 |
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S 32.6881 45.3863 82.4656
|
| 28 |
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S 32.6713 45.4301 82.4628
|
| 29 |
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S 32.6950 45.4452 82.4681
|
| 30 |
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S 32.6946 45.4311 82.4697
|
| 31 |
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S 32.7483 45.3861 82.4697
|
| 32 |
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S 32.8480 45.3548 82.5691
|
| 33 |
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S 32.8543 45.3792 82.6194
|
| 34 |
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S 32.8540 45.3957 82.5823
|
| 35 |
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S 32.7903 45.4703 82.4887
|
| 36 |
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S 32.7820 45.6047 82.5473
|
| 37 |
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S 32.7288 45.6476 82.6320
|
| 38 |
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S 32.6162 45.6217 82.6329
|
| 39 |
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S 32.6904 45.6366 82.6636
|
| 40 |
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S 32.7633 45.6330 82.7138
|
| 41 |
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S 32.7301 45.6062 82.6884
|
| 42 |
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S 32.6778 45.5431 82.6574
|
| 43 |
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S 32.7629 45.4810 82.5943
|
| 44 |
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S 32.7594 45.4753 82.5208
|
| 45 |
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S 32.7496 45.5251 82.5097
|
| 46 |
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S 32.6161 45.4378 82.5003
|
| 47 |
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S 32.4423 45.3106 82.4417
|
| 48 |
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S 32.2326 45.2628 82.4445
|
| 49 |
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S 31.8770 45.2955 82.4798
|
| 50 |
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S 31.5646 45.3535 82.4205
|
| 51 |
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S 31.2635 45.3129 82.3751
|
| 52 |
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S 31.0411 45.2982 82.3905
|
| 53 |
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S 30.9018 45.2823 82.3851
|
| 54 |
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S 30.8444 45.2478 82.4086
|
| 55 |
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S 30.8117 45.1621 82.4746
|
| 56 |
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S 30.8181 45.1823 82.4967
|
| 57 |
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S 30.8592 45.2238 82.4708
|
| 58 |
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S 30.8866 45.2159 82.4845
|
| 59 |
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S 30.8720 45.1827 82.4786
|
| 60 |
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S 30.8595 45.1733 82.4401
|
| 61 |
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S 30.8734 45.2762 82.4274
|
| 62 |
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S 30.8573 45.3025 82.3660
|
| 63 |
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S 30.8006 45.1953 82.3237
|
| 64 |
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S 30.7421 45.0624 82.3623
|
| 65 |
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S 30.8084 44.9794 82.4483
|
| 66 |
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S 30.9698 44.9177 82.5686
|
| 67 |
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S 31.1223 44.9115 82.6716
|
| 68 |
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S 31.1914 44.9051 82.6754
|
| 69 |
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S 31.2203 44.8528 82.6176
|
| 70 |
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S 31.2031 44.8668 82.5402
|
| 71 |
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S 31.1670 44.8352 82.4512
|
| 72 |
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S 31.1629 44.6399 82.4494
|
| 73 |
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S 31.0765 44.4574 82.4206
|
| 74 |
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S 30.8334 44.3710 82.3594
|
| 75 |
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S 30.6846 44.2474 82.3209
|
| 76 |
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S 30.5363 44.2026 82.3916
|
| 77 |
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S 30.3672 44.1064 82.4043
|
| 78 |
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S 30.2005 44.0843 82.4784
|
| 79 |
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S 30.1146 44.1060 82.5443
|
| 80 |
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S 29.9785 44.1242 82.6432
|
| 81 |
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S 29.8255 44.0860 82.7991
|
| 82 |
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S 29.7503 44.1581 83.0146
|
| 83 |
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S 29.7113 44.3191 83.2612
|
| 84 |
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S 29.7277 44.5002 83.4597
|
| 85 |
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S 29.7030 44.6309 83.6883
|
| 86 |
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S 29.6220 44.7831 83.8934
|
| 87 |
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S 29.5453 44.8482 84.0757
|
| 88 |
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S 29.6201 44.8952 84.2472
|
| 89 |
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S 29.6916 44.9085 84.3571
|
| 90 |
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S 29.7289 44.8251 84.4379
|
| 91 |
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S 29.7162 44.7810 84.5359
|
| 92 |
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S 29.6539 44.7636 84.6775
|
| 93 |
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S 29.6374 44.7047 84.7950
|
| 94 |
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S 29.6582 44.6413 84.7899
|
| 95 |
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S 29.6830 44.5016 84.7385
|
| 96 |
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S 29.7190 44.3942 84.7059
|
| 97 |
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S 29.7139 44.3672 84.6322
|
| 98 |
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S 29.5963 44.4890 84.5770
|
| 99 |
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S 29.5837 44.6054 84.6004
|
| 100 |
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S 29.6087 44.6494 84.5668
|
| 101 |
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S 29.6331 44.7036 84.6085
|
| 102 |
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S 29.5383 44.7843 84.7090
|
| 103 |
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S 29.4764 44.8886 84.8682
|
| 104 |
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S 29.4267 44.9411 85.0484
|
| 105 |
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S 29.4473 45.0612 85.2521
|
| 106 |
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S 29.4527 45.2349 85.4068
|
| 107 |
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S 29.4339 45.3769 85.5180
|
| 108 |
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S 29.4857 45.4797 85.6137
|
| 109 |
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|
| 110 |
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S 29.5826 45.6403 85.7593
|
| 111 |
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S 29.5543 45.6176 85.8341
|
| 112 |
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S 29.4994 45.5937 85.9253
|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 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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|
| 145 |
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|
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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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|
| 156 |
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|
| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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| 164 |
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|
| 165 |
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|
| 166 |
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|
| 167 |
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|
| 168 |
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| 169 |
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|
| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 185 |
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| 186 |
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| 187 |
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| 188 |
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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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S 29.0019 47.6648 93.4723
|
| 196 |
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|
| 197 |
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|
| 198 |
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S 28.8168 47.7539 93.9151
|
| 199 |
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S 28.7253 47.7362 94.1293
|
| 200 |
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S 28.6438 47.7727 94.3159
|
| 201 |
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S 28.5594 47.7790 94.5140
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| 202 |
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|
| 203 |
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S 28.5588 47.7796 94.7900
|
| 204 |
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S 28.5914 47.8145 94.7588
|
| 205 |
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S 28.5584 47.8382 94.7572
|
| 206 |
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S 28.5938 47.7646 94.7925
|
| 207 |
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|
| 208 |
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|
| 209 |
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S 28.6145 47.4872 95.0975
|
| 210 |
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S 28.6310 47.3825 95.2855
|
| 211 |
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S 28.6861 47.3095 95.5406
|
| 212 |
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S 28.7989 47.2460 95.7446
|
| 213 |
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S 28.8798 47.2137 95.8103
|
| 214 |
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S 28.8954 47.3452 95.7929
|
| 215 |
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S 28.9048 47.4266 95.7090
|
| 216 |
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S 28.9075 47.4437 95.6485
|
| 217 |
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S 28.9328 47.4410 95.6559
|
| 218 |
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S 28.9565 47.3765 95.6523
|
| 219 |
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S 29.0064 47.2513 95.6972
|
| 220 |
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S 29.0571 47.0760 95.7398
|
| 221 |
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S 29.0945 46.9854 95.7896
|
| 222 |
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S 29.1164 46.8859 95.9245
|
| 223 |
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S 29.1357 46.8246 96.0835
|
| 224 |
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S 29.2100 46.7641 96.1424
|
| 225 |
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S 29.2063 46.7749 96.1745
|
| 226 |
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S 29.1660 46.8200 96.2427
|
| 227 |
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S 29.1220 46.7787 96.3505
|
| 228 |
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S 29.0915 46.7568 96.3031
|
| 229 |
+
S 29.0970 46.6649 96.2920
|
| 230 |
+
S 29.0557 46.5574 96.3244
|
| 231 |
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S 28.9366 46.4141 96.3967
|
| 232 |
+
S 28.8658 46.3342 96.4528
|
| 233 |
+
S 28.8708 46.3430 96.4654
|
| 234 |
+
S 28.8468 46.3214 96.4526
|
| 235 |
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S 28.7476 46.2478 96.5404
|
| 236 |
+
S 28.5875 46.2294 96.6605
|
5nvx_ligand_native_129/MCpath24.xyz
ADDED
|
@@ -0,0 +1,192 @@
|
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|
| 1 |
+
190
|
| 2 |
+
190
|
| 3 |
+
S 33.2415 45.6462 82.1918
|
| 4 |
+
S 33.2780 45.6758 82.2286
|
| 5 |
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S 33.2508 45.7220 82.3090
|
| 6 |
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S 33.2426 45.8039 82.3857
|
| 7 |
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S 33.2456 45.8666 82.4534
|
| 8 |
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S 33.2508 45.8880 82.4821
|
| 9 |
+
S 33.2562 45.8579 82.5205
|
| 10 |
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S 33.2846 45.7536 82.5054
|
| 11 |
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S 33.3692 45.6761 82.5047
|
| 12 |
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S 33.4317 45.5933 82.4268
|
| 13 |
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S 33.4935 45.5506 82.3126
|
| 14 |
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S 33.5375 45.4968 82.2544
|
| 15 |
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S 33.6126 45.3622 82.2785
|
| 16 |
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S 33.6647 45.2693 82.4247
|
| 17 |
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S 33.6713 45.2901 82.5284
|
| 18 |
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S 33.6455 45.4075 82.5548
|
| 19 |
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S 33.5988 45.5195 82.5896
|
| 20 |
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S 33.5869 45.5322 82.5902
|
| 21 |
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S 33.6445 45.5936 82.5758
|
| 22 |
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S 33.6896 45.5793 82.5757
|
| 23 |
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S 33.6691 45.6108 82.5388
|
| 24 |
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S 33.5699 45.5930 82.4973
|
| 25 |
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S 33.4658 45.5312 82.5263
|
| 26 |
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S 33.4049 45.5099 82.5386
|
| 27 |
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S 33.4234 45.5837 82.5267
|
| 28 |
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S 33.4257 45.7182 82.5316
|
| 29 |
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S 33.3334 45.8009 82.5282
|
| 30 |
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S 33.2949 45.7581 82.5697
|
| 31 |
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S 33.1265 45.6595 82.5736
|
| 32 |
+
S 32.9091 45.5101 82.5960
|
| 33 |
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S 32.6299 45.4050 82.6300
|
| 34 |
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S 32.3872 45.3850 82.5960
|
| 35 |
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S 32.1874 45.3450 82.5440
|
| 36 |
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S 32.0496 45.3335 82.5790
|
| 37 |
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S 32.0126 45.3947 82.6194
|
| 38 |
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S 32.0343 45.5004 82.6095
|
| 39 |
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S 32.0608 45.5311 82.5714
|
| 40 |
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S 32.1346 45.4499 82.5698
|
| 41 |
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S 32.3399 45.3995 82.5564
|
| 42 |
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S 32.4044 45.3403 82.5505
|
| 43 |
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S 32.3993 45.3104 82.5454
|
| 44 |
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S 32.3711 45.3014 82.5110
|
| 45 |
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S 32.3236 45.2518 82.4156
|
| 46 |
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S 32.2740 45.2523 82.2896
|
| 47 |
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S 32.2419 45.2460 82.2529
|
| 48 |
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S 32.2008 45.2784 82.3599
|
| 49 |
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S 32.0877 45.3637 82.4449
|
| 50 |
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S 32.0174 45.3538 82.4310
|
| 51 |
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S 31.8545 45.4079 82.4027
|
| 52 |
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S 31.7633 45.4048 82.4141
|
| 53 |
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S 31.6121 45.3936 82.3895
|
| 54 |
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S 31.4213 45.4666 82.3504
|
| 55 |
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S 31.2226 45.4858 82.3608
|
| 56 |
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S 31.0781 45.4805 82.4103
|
| 57 |
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S 31.1007 45.4010 82.4269
|
| 58 |
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S 31.0961 45.2628 82.4581
|
| 59 |
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S 31.0859 45.1448 82.4383
|
| 60 |
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S 31.1686 45.1621 82.4400
|
| 61 |
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S 31.1991 45.2074 82.4233
|
| 62 |
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S 31.1549 45.2331 82.4277
|
| 63 |
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S 31.1028 45.3152 82.5584
|
| 64 |
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S 31.0894 45.3545 82.6108
|
| 65 |
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S 31.1155 45.3675 82.5582
|
| 66 |
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S 31.1558 45.2591 82.4771
|
| 67 |
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S 31.1905 45.1483 82.3689
|
| 68 |
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S 31.2777 45.1399 82.3169
|
| 69 |
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S 31.3811 45.1434 82.3046
|
| 70 |
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S 31.3527 45.1778 82.2510
|
| 71 |
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S 31.2372 45.2279 82.1672
|
| 72 |
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S 31.1433 45.2799 82.1677
|
| 73 |
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S 31.0854 45.3118 82.2249
|
| 74 |
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S 30.9420 45.4189 82.2668
|
| 75 |
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S 30.7819 45.4145 82.2685
|
| 76 |
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S 30.5853 45.4268 82.2874
|
| 77 |
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S 30.4374 45.5252 82.3746
|
| 78 |
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S 30.3159 45.5581 82.4664
|
| 79 |
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S 30.2487 45.5516 82.5916
|
| 80 |
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S 30.1983 45.5732 82.6240
|
| 81 |
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S 30.0731 45.6052 82.5788
|
| 82 |
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S 29.9690 45.6774 82.5151
|
| 83 |
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S 29.8261 45.7069 82.5331
|
| 84 |
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S 29.7045 45.6509 82.5732
|
| 85 |
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S 29.5585 45.5912 82.6203
|
| 86 |
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S 29.3928 45.5315 82.7034
|
| 87 |
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S 29.3514 45.4720 82.8328
|
| 88 |
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S 29.3555 45.4175 82.9237
|
| 89 |
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S 29.3081 45.3515 82.9702
|
| 90 |
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S 29.2118 45.3472 82.9836
|
| 91 |
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S 29.1181 45.3315 83.0162
|
| 92 |
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S 29.1102 45.2379 83.0404
|
| 93 |
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S 29.0845 45.1994 83.0512
|
| 94 |
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S 29.0373 45.2285 83.1356
|
| 95 |
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S 28.9898 45.2917 83.2236
|
| 96 |
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S 28.9249 45.2798 83.2742
|
| 97 |
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S 28.8525 45.2351 83.3260
|
| 98 |
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S 28.7784 45.0998 83.4327
|
| 99 |
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S 28.6323 45.0880 83.4956
|
| 100 |
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S 28.4161 45.1685 83.5191
|
| 101 |
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S 28.2392 45.1716 83.5065
|
| 102 |
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S 28.1473 45.1443 83.4708
|
| 103 |
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S 28.1450 45.1865 83.4882
|
| 104 |
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S 28.1075 45.2099 83.5278
|
| 105 |
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S 27.9859 45.2176 83.5175
|
| 106 |
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S 27.9020 45.2134 83.5807
|
| 107 |
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S 27.7826 45.2206 83.7534
|
| 108 |
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S 27.6611 45.2088 83.9837
|
| 109 |
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S 27.6274 45.2758 84.1560
|
| 110 |
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S 27.5958 45.4517 84.3228
|
| 111 |
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S 27.5713 45.4508 84.5120
|
| 112 |
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S 27.5696 45.4496 84.6648
|
| 113 |
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S 27.5744 45.5027 84.7941
|
| 114 |
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S 27.6540 45.5268 84.8844
|
| 115 |
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S 27.7057 45.4807 84.9050
|
| 116 |
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S 27.7370 45.3646 85.0422
|
| 117 |
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S 27.7922 45.3297 85.2308
|
| 118 |
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S 27.8827 45.3085 85.2723
|
| 119 |
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S 28.0308 45.3242 85.3531
|
| 120 |
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S 28.0762 45.3738 85.4610
|
| 121 |
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S 28.0494 45.4678 85.5816
|
| 122 |
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S 28.0052 45.5055 85.7186
|
| 123 |
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S 27.9728 45.5171 85.7435
|
| 124 |
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S 28.0413 45.5833 85.7517
|
| 125 |
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S 28.0414 45.6311 85.7545
|
| 126 |
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S 28.0277 45.6298 85.7452
|
| 127 |
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S 28.0705 45.6439 85.8332
|
| 128 |
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S 28.1262 45.6514 85.9577
|
| 129 |
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S 28.1519 45.6727 86.0885
|
| 130 |
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S 27.9929 45.7138 86.1563
|
| 131 |
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S 27.8684 45.7192 86.2436
|
| 132 |
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S 27.7914 45.7387 86.3019
|
| 133 |
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S 27.7965 45.7314 86.2588
|
| 134 |
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S 27.7433 45.7730 86.2838
|
| 135 |
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S 27.6893 45.9036 86.4449
|
| 136 |
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S 27.6528 46.0225 86.6190
|
| 137 |
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S 27.6410 46.1248 86.7133
|
| 138 |
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S 27.5863 46.2770 86.6800
|
| 139 |
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S 27.4992 46.4838 86.6783
|
| 140 |
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S 27.4587 46.6483 86.6977
|
| 141 |
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S 27.4988 46.6620 86.6662
|
| 142 |
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S 27.4937 46.6940 86.6205
|
| 143 |
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S 27.4828 46.8364 86.5918
|
| 144 |
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S 27.4731 47.0275 86.6511
|
| 145 |
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S 27.5380 47.2335 86.7329
|
| 146 |
+
S 27.6032 47.3865 86.6868
|
| 147 |
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S 27.5800 47.5581 86.5429
|
| 148 |
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S 27.5088 47.6461 86.3879
|
| 149 |
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S 27.4181 47.7815 86.2892
|
| 150 |
+
S 27.3746 47.8233 86.1574
|
| 151 |
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S 27.2494 47.7717 86.0627
|
| 152 |
+
S 27.0386 47.6832 86.0483
|
| 153 |
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S 26.7465 47.5552 86.0008
|
| 154 |
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S 26.4550 47.4557 85.9058
|
| 155 |
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S 26.2982 47.3426 85.8794
|
| 156 |
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S 26.2093 47.3262 85.9605
|
| 157 |
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S 26.1708 47.3269 86.0490
|
| 158 |
+
S 26.0780 47.1946 86.1678
|
| 159 |
+
S 26.0068 47.1053 86.2018
|
| 160 |
+
S 25.9921 47.1762 86.1210
|
| 161 |
+
S 26.0171 47.1958 86.0579
|
| 162 |
+
S 26.0432 47.2312 86.0490
|
| 163 |
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S 26.0475 47.2434 86.0461
|
| 164 |
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S 25.9707 47.2642 86.0199
|
| 165 |
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S 25.8445 47.2038 85.9968
|
| 166 |
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S 25.7230 47.2072 86.0508
|
| 167 |
+
S 25.7036 47.2338 86.1415
|
| 168 |
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S 25.6124 47.2822 86.2697
|
| 169 |
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S 25.4558 47.3039 86.3274
|
| 170 |
+
S 25.2258 47.3410 86.4229
|
| 171 |
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S 25.0086 47.3138 86.4941
|
| 172 |
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S 24.8528 47.3103 86.5328
|
| 173 |
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S 24.8080 47.3592 86.5532
|
| 174 |
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S 24.8419 47.3583 86.4924
|
| 175 |
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S 24.8669 47.3565 86.4630
|
| 176 |
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S 24.8528 47.3085 86.5014
|
| 177 |
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S 24.7697 47.3362 86.5215
|
| 178 |
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S 24.6265 47.3501 86.5508
|
| 179 |
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S 24.4289 47.3344 86.6047
|
| 180 |
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S 24.3691 47.3291 86.5743
|
| 181 |
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S 24.4184 47.3462 86.4517
|
| 182 |
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S 24.4263 47.3257 86.3924
|
| 183 |
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S 24.4306 47.2929 86.3918
|
| 184 |
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S 24.3945 47.2716 86.3343
|
| 185 |
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S 24.3576 47.2032 86.3030
|
| 186 |
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S 24.3026 47.0743 86.2647
|
| 187 |
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S 24.1588 47.0328 86.2293
|
| 188 |
+
S 23.9692 47.0575 86.1653
|
| 189 |
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S 23.8084 47.2239 86.1009
|
| 190 |
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S 23.6747 47.4150 86.1011
|
| 191 |
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S 23.5648 47.5391 86.1482
|
| 192 |
+
S 23.4272 47.7355 86.3206
|
5nvx_ligand_native_129/MCpath25.xyz
ADDED
|
@@ -0,0 +1,201 @@
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|
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|
|
|
|
|
|
|
|
| 1 |
+
199
|
| 2 |
+
199
|
| 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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| 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 32.6028 45.5358 82.0424
|
| 29 |
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S 32.6077 45.5155 82.0943
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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S 32.0293 45.4870 84.3257
|
| 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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| 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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| 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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| 115 |
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| 116 |
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| 117 |
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| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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|
| 129 |
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|
| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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|
| 135 |
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|
| 136 |
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| 137 |
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| 138 |
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|
| 139 |
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| 140 |
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| 142 |
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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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|
| 156 |
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|
| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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|
| 165 |
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|
| 166 |
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|
| 167 |
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|
| 168 |
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S 25.1959 47.4121 89.0772
|
| 169 |
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S 25.0977 47.3934 88.9412
|
| 170 |
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S 24.9793 47.3600 88.8311
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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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| 178 |
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|
| 179 |
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| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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| 185 |
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| 186 |
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| 187 |
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| 188 |
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| 189 |
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|
| 190 |
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|
| 191 |
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|
| 192 |
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S 23.9940 47.2980 87.2575
|
| 193 |
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S 23.9687 47.3036 87.3970
|
| 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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S 23.5841 47.4857 87.3583
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| 200 |
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S 23.4877 47.5507 87.3764
|
| 201 |
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S 23.4191 47.5416 87.3074
|
5nvx_ligand_native_129/MCpath26.xyz
ADDED
|
@@ -0,0 +1,104 @@
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|
| 1 |
+
102
|
| 2 |
+
102
|
| 3 |
+
S 33.4429 45.7392 82.3233
|
| 4 |
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S 33.3839 45.6987 82.3277
|
| 5 |
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S 33.3645 45.6754 82.2971
|
| 6 |
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|
| 7 |
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S 33.2401 45.5928 82.3970
|
| 8 |
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|
| 9 |
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|
| 10 |
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S 33.1408 45.4621 82.4855
|
| 11 |
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|
| 12 |
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S 32.9698 45.6486 82.5395
|
| 13 |
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S 32.8741 45.6560 82.5534
|
| 14 |
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S 32.8499 45.6358 82.5346
|
| 15 |
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S 32.8257 45.6182 82.4797
|
| 16 |
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S 32.7919 45.5729 82.3805
|
| 17 |
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S 32.7370 45.5430 82.3295
|
| 18 |
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S 32.6491 45.4873 82.3697
|
| 19 |
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S 32.6208 45.4675 82.3270
|
| 20 |
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|
| 21 |
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S 32.6303 45.5187 82.1787
|
| 22 |
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S 32.5810 45.5147 82.1372
|
| 23 |
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S 32.5557 45.5568 82.1856
|
| 24 |
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S 32.5554 45.5856 82.2430
|
| 25 |
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S 32.5593 45.5823 82.3104
|
| 26 |
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S 32.5545 45.5072 82.3852
|
| 27 |
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S 32.4976 45.4685 82.4928
|
| 28 |
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S 32.4147 45.4730 82.5686
|
| 29 |
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S 32.4195 45.4854 82.6211
|
| 30 |
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S 32.4618 45.4695 82.6739
|
| 31 |
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S 32.4819 45.4862 82.7146
|
| 32 |
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S 32.4676 45.5685 82.7839
|
| 33 |
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S 32.4803 45.5810 82.9456
|
| 34 |
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S 32.5366 45.5924 83.1400
|
| 35 |
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S 32.5885 45.6135 83.2807
|
| 36 |
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S 32.6901 45.6762 83.5528
|
| 37 |
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S 32.7194 45.7935 83.8357
|
| 38 |
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S 32.7377 45.7823 84.0053
|
| 39 |
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S 32.7581 45.6906 84.0591
|
| 40 |
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S 32.7752 45.5390 84.0662
|
| 41 |
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S 32.7668 45.5089 84.0561
|
| 42 |
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S 32.7038 45.4915 83.9684
|
| 43 |
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S 32.6176 45.4250 83.9874
|
| 44 |
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S 32.5119 45.4131 84.1221
|
| 45 |
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S 32.4390 45.4417 84.2559
|
| 46 |
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S 32.5285 45.5633 84.2674
|
| 47 |
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S 32.5910 45.6004 84.2770
|
| 48 |
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S 32.6845 45.6971 84.3669
|
| 49 |
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S 32.6570 45.7921 84.4375
|
| 50 |
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S 32.5735 45.8076 84.5610
|
| 51 |
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S 32.4581 45.7379 84.6928
|
| 52 |
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S 32.2835 45.6906 84.7836
|
| 53 |
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S 32.1213 45.6270 84.8396
|
| 54 |
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S 32.0027 45.6076 84.7838
|
| 55 |
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S 31.8976 45.6236 84.7607
|
| 56 |
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S 31.8490 45.5861 84.8500
|
| 57 |
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S 31.8697 45.5119 84.9297
|
| 58 |
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S 31.8277 45.4830 84.9615
|
| 59 |
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S 31.7659 45.4772 85.0226
|
| 60 |
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S 31.6874 45.3998 85.0445
|
| 61 |
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S 31.6463 45.4021 85.0687
|
| 62 |
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S 31.6913 45.5306 85.1579
|
| 63 |
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S 31.6954 45.5466 85.1273
|
| 64 |
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S 31.6414 45.4711 85.1280
|
| 65 |
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S 31.4862 45.5056 85.1042
|
| 66 |
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S 31.3330 45.5751 85.0891
|
| 67 |
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S 31.2966 45.5682 85.1217
|
| 68 |
+
S 31.2738 45.4997 85.0608
|
| 69 |
+
S 31.2135 45.4182 84.9780
|
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| 82 |
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| 83 |
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| 84 |
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5nvx_ligand_native_129/MCpath27.xyz
ADDED
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| 1 |
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| 229 |
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| 261 |
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|
5nvx_ligand_native_129/MCpath28.xyz
ADDED
|
@@ -0,0 +1,159 @@
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| 1 |
+
157
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| 2 |
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157
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| 75 |
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| 76 |
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| 77 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 99 |
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| 100 |
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| 101 |
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| 123 |
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| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
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| 131 |
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|
| 140 |
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|
| 159 |
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|
5nvx_ligand_native_129/MCpath29.xyz
ADDED
|
@@ -0,0 +1,97 @@
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|
|
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|
|
|
|
| 1 |
+
95
|
| 2 |
+
95
|
| 3 |
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S 33.1545 45.8595 82.1347
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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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| 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 32.6522 45.5430 82.2455
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| 30 |
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|
| 31 |
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|
| 32 |
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S 32.4536 45.3198 82.3085
|
| 33 |
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| 34 |
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S 32.4537 45.0852 82.5177
|
| 35 |
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S 32.4623 45.1319 82.5767
|
| 36 |
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S 32.4124 45.2530 82.6031
|
| 37 |
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|
| 38 |
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S 32.3494 45.5022 82.7406
|
| 39 |
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|
| 40 |
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S 32.4262 45.6286 83.0857
|
| 41 |
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S 32.3737 45.6517 83.2852
|
| 42 |
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| 43 |
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S 32.3674 45.6548 83.8894
|
| 44 |
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S 32.3316 45.6808 84.0033
|
| 45 |
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S 32.3531 45.6902 84.0119
|
| 46 |
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S 32.3654 45.7439 83.9750
|
| 47 |
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S 32.4543 45.7484 83.8785
|
| 48 |
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S 32.5383 45.6577 83.7416
|
| 49 |
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S 32.5734 45.5574 83.6425
|
| 50 |
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S 32.5562 45.5084 83.7108
|
| 51 |
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S 32.5611 45.4277 83.8979
|
| 52 |
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S 32.6234 45.3882 83.9940
|
| 53 |
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S 32.7651 45.3838 84.1206
|
| 54 |
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S 32.7942 45.4548 84.2314
|
| 55 |
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S 32.7262 45.5237 84.2938
|
| 56 |
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S 32.6498 45.5516 84.3866
|
| 57 |
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S 32.6506 45.5941 84.4896
|
| 58 |
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S 32.6678 45.5779 84.5676
|
| 59 |
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S 32.6369 45.5618 84.5941
|
| 60 |
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S 32.5918 45.4829 84.6413
|
| 61 |
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S 32.5688 45.4122 84.6578
|
| 62 |
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S 32.5429 45.3766 84.7190
|
| 63 |
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S 32.5073 45.3515 84.7814
|
| 64 |
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S 32.5923 45.3040 84.8062
|
| 65 |
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S 32.6031 45.2394 84.7541
|
| 66 |
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S 32.5825 45.1659 84.6703
|
| 67 |
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S 32.5631 45.1187 84.6717
|
| 68 |
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S 32.5931 45.1259 84.7027
|
| 69 |
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S 32.5143 45.1825 84.7441
|
| 70 |
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S 32.4372 45.1998 84.7248
|
| 71 |
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S 32.3842 45.2148 84.6745
|
| 72 |
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S 32.3815 45.2639 84.7057
|
| 73 |
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S 32.3645 45.2690 84.8347
|
| 74 |
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S 32.3607 45.2794 85.0294
|
| 75 |
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S 32.4206 45.3293 85.2335
|
| 76 |
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S 32.5734 45.3483 85.4719
|
| 77 |
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S 32.6677 45.3918 85.7169
|
| 78 |
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S 32.6477 45.4814 85.9197
|
| 79 |
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S 32.5638 45.5080 86.0464
|
| 80 |
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S 32.4999 45.5058 86.1059
|
| 81 |
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S 32.5463 45.3963 86.2300
|
| 82 |
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S 32.5585 45.2953 86.3668
|
| 83 |
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S 32.4470 45.2716 86.4680
|
| 84 |
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S 32.3306 45.1989 86.5629
|
| 85 |
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S 32.2363 45.1578 86.6986
|
| 86 |
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S 32.0276 45.1712 86.7762
|
| 87 |
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S 31.8828 45.1686 86.8010
|
| 88 |
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S 31.8146 45.1157 86.8089
|
| 89 |
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S 31.7301 45.0459 86.7056
|
| 90 |
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|
| 91 |
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S 31.3650 44.6192 86.5578
|
| 92 |
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S 31.2081 44.3578 86.5369
|
| 93 |
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S 31.1339 44.1769 86.5653
|
| 94 |
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S 31.1428 44.1603 86.4472
|
| 95 |
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|
| 96 |
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S 31.1176 44.0905 86.0628
|
| 97 |
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S 31.1714 44.0076 85.9592
|
5nvx_ligand_native_129/MCpath3.xyz
ADDED
|
@@ -0,0 +1,182 @@
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|
|
|
| 1 |
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180
|
| 2 |
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180
|
| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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S 31.1117 45.3195 82.0914
|
| 50 |
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S 31.1548 45.3399 81.9965
|
| 51 |
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S 31.2213 45.3144 82.0441
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 100 |
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| 110 |
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| 111 |
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| 147 |
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S 25.8638 46.3005 85.9894
|
| 148 |
+
S 25.6849 46.3687 86.1863
|
| 149 |
+
S 25.4846 46.4409 86.4569
|
| 150 |
+
S 25.3157 46.5479 86.6528
|
| 151 |
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S 25.2320 46.6538 86.6793
|
| 152 |
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S 25.1827 46.7269 86.6757
|
| 153 |
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S 25.1359 46.7545 86.6829
|
| 154 |
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S 25.0698 46.7604 86.6145
|
| 155 |
+
S 24.9419 46.6922 86.5324
|
| 156 |
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S 24.8202 46.5635 86.5548
|
| 157 |
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S 24.7451 46.4852 86.5691
|
| 158 |
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S 24.7152 46.4630 86.5676
|
| 159 |
+
S 24.6102 46.4605 86.5523
|
| 160 |
+
S 24.4189 46.4835 86.4650
|
| 161 |
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S 24.3043 46.5350 86.3733
|
| 162 |
+
S 24.3249 46.6175 86.3652
|
| 163 |
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S 24.3573 46.6143 86.3113
|
| 164 |
+
S 24.3502 46.5464 86.2707
|
| 165 |
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S 24.3274 46.5942 86.1284
|
| 166 |
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S 24.3173 46.5922 85.9624
|
| 167 |
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S 24.1995 46.5913 85.7836
|
| 168 |
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S 24.0497 46.6034 85.6911
|
| 169 |
+
S 23.9942 46.6345 85.7066
|
| 170 |
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S 23.8996 46.6705 85.7498
|
| 171 |
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S 23.8617 46.6652 85.6962
|
| 172 |
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S 23.8079 46.4957 85.6702
|
| 173 |
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S 23.7182 46.3695 85.6295
|
| 174 |
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S 23.6585 46.2855 85.5286
|
| 175 |
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S 23.5112 46.1617 85.4106
|
| 176 |
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S 23.4388 46.1478 85.2189
|
| 177 |
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S 23.5285 46.2012 85.0430
|
| 178 |
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S 23.6150 46.2779 84.9485
|
| 179 |
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S 23.6237 46.3739 84.9409
|
| 180 |
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S 23.6603 46.5019 85.0007
|
| 181 |
+
S 23.5186 46.6239 85.0409
|
| 182 |
+
S 23.4326 46.6509 85.2003
|
5nvx_ligand_native_129/MCpath30.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
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S 33.2195 45.6461 82.4037
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| 4 |
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S 33.2900 45.6773 82.3877
|
| 5 |
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|
| 6 |
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|
| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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S 32.4480 45.8018 82.5421
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| 27 |
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S 32.4297 45.7230 82.5477
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| 28 |
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S 32.4264 45.6739 82.5122
|
| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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S 32.1497 45.3789 82.3758
|
| 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 31.5051 45.4827 82.3777
|
| 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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S 31.0994 45.7330 82.2726
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| 49 |
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|
| 50 |
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S 30.8930 45.8126 82.3856
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| 51 |
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S 30.8342 45.7739 82.4235
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| 52 |
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S 30.7632 45.7255 82.4609
|
| 53 |
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S 30.6434 45.6908 82.5352
|
| 54 |
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S 30.5953 45.7133 82.5697
|
| 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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S 29.9860 45.6189 82.5290
|
| 64 |
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S 29.8274 45.6097 82.6021
|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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| 88 |
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|
| 89 |
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S 27.4312 45.6593 82.1900
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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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| 103 |
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|
| 104 |
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|
| 105 |
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| 106 |
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|
| 107 |
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|
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|
| 109 |
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| 110 |
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| 111 |
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S 25.6890 45.5613 82.3454
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| 112 |
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|
| 113 |
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|
| 114 |
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| 115 |
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| 126 |
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|
| 127 |
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S 24.4661 46.2000 83.5624
|
| 128 |
+
S 24.4028 46.0987 83.7070
|
5nvx_ligand_native_129/MCpath31.xyz
ADDED
|
@@ -0,0 +1,125 @@
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|
| 1 |
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123
|
| 2 |
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123
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 10 |
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| 13 |
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| 16 |
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|
| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 32.6145 45.4951 82.3174
|
| 28 |
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S 32.5883 45.5805 82.3293
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 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 31.2117 45.1754 82.3592
|
| 50 |
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S 31.1988 45.1904 82.3171
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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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S 30.9668 45.5469 82.5483
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| 63 |
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S 30.8031 45.5262 82.6473
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| 64 |
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S 30.5368 45.4823 82.6941
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| 65 |
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| 66 |
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| 67 |
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| 69 |
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| 70 |
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| 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 30.4227 45.8181 82.5655
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| 78 |
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| 79 |
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S 30.2175 45.9277 82.7043
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| 80 |
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S 30.2016 45.9351 82.6799
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| 81 |
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| 82 |
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| 83 |
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S 29.7971 45.7350 82.3336
|
| 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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S 28.9064 45.2407 82.7877
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| 94 |
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| 95 |
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S 28.8062 45.1834 82.8812
|
| 96 |
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S 28.6584 45.0844 82.9053
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| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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S 28.2656 44.8673 83.3577
|
| 101 |
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S 28.2008 44.8760 83.4956
|
| 102 |
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S 28.1536 44.8871 83.5398
|
| 103 |
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S 28.1730 44.7986 83.5381
|
| 104 |
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S 28.1984 44.7443 83.5342
|
| 105 |
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S 28.1708 44.7840 83.6149
|
| 106 |
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S 28.0515 44.8079 83.6941
|
| 107 |
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|
| 108 |
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|
| 109 |
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S 27.6638 44.6552 83.7170
|
| 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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|
5nvx_ligand_native_129/MCpath32.xyz
ADDED
|
@@ -0,0 +1,136 @@
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| 1 |
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134
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| 2 |
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134
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| 3 |
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| 4 |
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| 5 |
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| 24 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 82 |
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| 83 |
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| 87 |
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| 129 |
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| 135 |
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| 136 |
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|
5nvx_ligand_native_129/MCpath33.xyz
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
+
146
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| 2 |
+
146
|
| 3 |
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S 33.0318 45.7245 82.3784
|
| 4 |
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S 32.9951 45.7861 82.3721
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| 6 |
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| 8 |
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| 9 |
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S 32.8065 45.6355 82.5164
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| 15 |
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| 16 |
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5nvx_ligand_native_129/MCpath34.xyz
ADDED
|
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| 1 |
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186
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| 2 |
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186
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| 3 |
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| 117 |
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S 31.2767 45.8619 84.8829
|
| 118 |
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S 31.1292 45.8496 84.8466
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| 119 |
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S 30.9145 45.8084 84.9669
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| 120 |
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S 30.6493 45.8407 85.1039
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| 121 |
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S 30.4516 45.8809 85.2070
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| 122 |
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S 30.2169 45.9133 85.2731
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| 123 |
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S 30.1004 45.8297 85.3327
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| 124 |
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S 29.9969 45.6413 85.3419
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| 125 |
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S 29.8227 45.4981 85.2731
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| 126 |
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S 29.6544 45.4124 85.2481
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| 127 |
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S 29.4906 45.2680 85.2777
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| 128 |
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S 29.3576 45.2681 85.3106
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| 129 |
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S 29.2658 45.2309 85.3192
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| 130 |
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S 29.2194 45.2318 85.3769
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 139 |
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| 140 |
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S 28.5725 45.0905 85.4608
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| 141 |
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S 28.5217 45.0640 85.4152
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| 142 |
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S 28.5507 44.9611 85.3343
|
| 143 |
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S 28.6021 44.8054 85.2433
|
| 144 |
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S 28.6569 44.6742 85.1504
|
| 145 |
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|
| 146 |
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S 28.5298 44.3196 84.9001
|
| 147 |
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S 28.4434 44.1586 84.8323
|
| 148 |
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S 28.3813 44.1159 84.8063
|
| 149 |
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S 28.3454 44.0926 84.8254
|
| 150 |
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|
| 151 |
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|
| 152 |
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|
| 153 |
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S 28.2293 44.2570 84.8969
|
| 154 |
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S 28.1798 44.1219 85.0035
|
| 155 |
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|
| 156 |
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S 28.0389 44.0697 85.1438
|
| 157 |
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S 28.0416 44.1171 85.2535
|
| 158 |
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S 27.9511 44.2079 85.3541
|
| 159 |
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S 27.8722 44.2767 85.4131
|
| 160 |
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|
| 161 |
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|
| 162 |
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S 27.6512 44.5108 85.4214
|
| 163 |
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S 27.6160 44.5451 85.4568
|
| 164 |
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S 27.4931 44.5562 85.4558
|
| 165 |
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S 27.3097 44.5112 85.4704
|
| 166 |
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S 27.1057 44.4408 85.4512
|
| 167 |
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S 26.8927 44.4356 85.4319
|
| 168 |
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S 26.7090 44.5100 85.3754
|
| 169 |
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S 26.5307 44.5982 85.2653
|
| 170 |
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S 26.3874 44.7381 85.2136
|
| 171 |
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|
| 172 |
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S 26.1796 44.8163 85.3226
|
| 173 |
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S 26.1838 44.8250 85.3702
|
| 174 |
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| 175 |
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|
| 176 |
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|
| 177 |
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|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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S 25.4465 44.7961 85.5147
|
| 188 |
+
S 25.2431 44.7726 85.5737
|
5nvx_ligand_native_129/MCpath35.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
+
131
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| 2 |
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131
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 20 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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S 30.6861 46.2702 82.6038
|
| 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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| 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 32.6755 44.3220 82.6455
|
| 78 |
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S 32.8573 44.3348 82.7424
|
| 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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S 32.8085 44.3117 83.3532
|
| 84 |
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|
| 85 |
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S 33.0469 44.3580 83.7093
|
| 87 |
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S 33.0316 44.3880 83.7970
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| 88 |
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S 33.0431 44.5602 83.8550
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| 89 |
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S 33.0473 44.6863 83.9101
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| 90 |
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| 97 |
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| 98 |
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| 99 |
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| 101 |
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| 103 |
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| 104 |
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| 109 |
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| 110 |
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| 125 |
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| 126 |
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|
| 127 |
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|
| 128 |
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| 129 |
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| 130 |
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| 131 |
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|
| 132 |
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|
| 133 |
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|
5nvx_ligand_native_129/MCpath36.xyz
ADDED
|
@@ -0,0 +1,98 @@
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| 1 |
+
96
|
| 2 |
+
96
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| 3 |
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| 4 |
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| 16 |
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|
| 17 |
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| 18 |
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S 32.8707 46.0532 82.4233
|
| 19 |
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S 32.8464 45.9794 82.4084
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| 20 |
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S 32.8170 45.8470 82.4099
|
| 21 |
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S 32.8102 45.6644 82.3458
|
| 22 |
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|
| 23 |
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| 24 |
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S 32.6314 45.4401 82.2454
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| 25 |
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S 32.5973 45.3981 82.3752
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| 26 |
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S 32.5164 45.4310 82.4667
|
| 27 |
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S 32.4622 45.5808 82.5600
|
| 28 |
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S 32.4159 45.5959 82.6322
|
| 29 |
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| 30 |
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| 31 |
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| 32 |
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5nvx_ligand_native_129/MCpath37.xyz
ADDED
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| 1 |
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193
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|
| 178 |
+
S 25.3555 46.7782 89.5698
|
| 179 |
+
S 25.1226 46.7403 89.6037
|
| 180 |
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S 24.9826 46.6763 89.5860
|
| 181 |
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S 24.9314 46.6627 89.5305
|
| 182 |
+
S 24.9430 46.6097 89.5797
|
| 183 |
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S 24.9147 46.5860 89.6025
|
| 184 |
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S 24.8751 46.5520 89.5522
|
| 185 |
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|
| 186 |
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S 24.8483 46.5536 89.4291
|
| 187 |
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S 24.8137 46.5491 89.3999
|
| 188 |
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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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S 24.5939 46.7726 89.3092
|
| 194 |
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S 24.5298 46.6453 89.2146
|
| 195 |
+
S 24.4097 46.5968 89.1668
|
5nvx_ligand_native_129/MCpath38.xyz
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
+
107
|
| 2 |
+
107
|
| 3 |
+
S 33.1377 45.8994 82.2974
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| 4 |
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S 33.0885 45.8989 82.3716
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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S 33.0054 45.7770 82.2169
|
| 10 |
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S 32.8469 45.7641 82.2359
|
| 11 |
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S 32.7798 45.6851 82.2464
|
| 12 |
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S 32.8083 45.6069 82.2747
|
| 13 |
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S 32.8777 45.5284 82.3484
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| 14 |
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S 32.8672 45.6020 82.3793
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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S 32.7037 45.6923 82.3404
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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 32.5684 45.4537 82.6503
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| 24 |
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S 32.5491 45.3706 82.5857
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| 25 |
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S 32.6558 45.3889 82.5815
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| 26 |
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S 32.7600 45.4918 82.6548
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| 27 |
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S 32.8159 45.6193 82.6613
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| 28 |
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S 32.7851 45.7175 82.6021
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| 29 |
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S 32.7566 45.6883 82.5841
|
| 30 |
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S 32.7216 45.6294 82.5984
|
| 31 |
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S 32.6263 45.6483 82.6244
|
| 32 |
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S 32.5842 45.5855 82.6181
|
| 33 |
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S 32.5564 45.5546 82.5871
|
| 34 |
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S 32.4208 45.5396 82.5009
|
| 35 |
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S 32.3313 45.4890 82.4090
|
| 36 |
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S 32.3405 45.4231 82.3291
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| 37 |
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S 32.3789 45.4846 82.2864
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| 38 |
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S 32.4442 45.5400 82.2695
|
| 39 |
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S 32.4107 45.5582 82.2759
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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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S 30.4461 45.2394 82.3385
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| 65 |
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| 66 |
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S 30.2298 45.3516 82.6466
|
| 67 |
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|
| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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|
| 72 |
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|
| 73 |
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S 30.0839 45.5028 82.5044
|
| 74 |
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S 30.0044 45.4830 82.4845
|
| 75 |
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| 76 |
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| 77 |
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S 29.8467 45.4713 82.6516
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| 78 |
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S 29.7273 45.5248 82.8078
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| 79 |
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|
| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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|
5nvx_ligand_native_129/MCpath39.xyz
ADDED
|
@@ -0,0 +1,257 @@
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| 1 |
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255
|
| 2 |
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255
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| 3 |
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| 4 |
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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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| 14 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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|
| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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|
5nvx_ligand_native_129/MCpath4.xyz
ADDED
|
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|
| 1 |
+
180
|
| 2 |
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180
|
| 3 |
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| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 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 32.2746 45.3264 82.5759
|
| 25 |
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|
| 26 |
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S 32.1529 45.3274 82.4522
|
| 27 |
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S 32.1989 45.1452 82.4473
|
| 28 |
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S 32.1343 45.0411 82.3768
|
| 29 |
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S 32.0326 45.0730 82.3115
|
| 30 |
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S 32.0241 45.2549 82.2699
|
| 31 |
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|
| 32 |
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S 32.0393 45.5466 82.3540
|
| 33 |
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S 31.9975 45.5866 82.2853
|
| 34 |
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S 31.9701 45.5620 82.1788
|
| 35 |
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S 32.0165 45.5126 82.1323
|
| 36 |
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S 31.9799 45.4910 82.0888
|
| 37 |
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S 31.8201 45.5386 82.0672
|
| 38 |
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S 31.7479 45.5714 82.0971
|
| 39 |
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S 31.6696 45.6235 82.2003
|
| 40 |
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S 31.6521 45.6896 82.3164
|
| 41 |
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S 31.5504 45.6476 82.3417
|
| 42 |
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S 31.4395 45.6408 82.3341
|
| 43 |
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S 31.2995 45.6883 82.3642
|
| 44 |
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S 31.2603 45.6846 82.4300
|
| 45 |
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S 31.2960 45.6037 82.4987
|
| 46 |
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S 31.2211 45.5112 82.4989
|
| 47 |
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S 31.1336 45.4276 82.4921
|
| 48 |
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S 31.1298 45.4534 82.4392
|
| 49 |
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S 31.0400 45.5324 82.3535
|
| 50 |
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S 30.9638 45.5359 82.2524
|
| 51 |
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S 30.8673 45.5105 82.1888
|
| 52 |
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S 30.8421 45.4892 82.2182
|
| 53 |
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5nvx_ligand_native_129/MCpath40.xyz
ADDED
|
@@ -0,0 +1,145 @@
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| 1 |
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143
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| 135 |
+
S 24.9354 46.2629 83.0923
|
| 136 |
+
S 24.9353 46.3979 83.0738
|
| 137 |
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S 24.9215 46.4810 83.1138
|
| 138 |
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S 24.8783 46.5670 83.1754
|
| 139 |
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S 24.8311 46.6296 83.2891
|
| 140 |
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S 24.7862 46.6734 83.3675
|
| 141 |
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S 24.6983 46.6853 83.3898
|
| 142 |
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S 24.6247 46.6781 83.3890
|
| 143 |
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S 24.5611 46.7079 83.3795
|
| 144 |
+
S 24.4663 46.7940 83.3194
|
| 145 |
+
S 24.4185 46.8936 83.3403
|
5nvx_ligand_native_129/MCpath41.xyz
ADDED
|
@@ -0,0 +1,123 @@
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| 1 |
+
121
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| 2 |
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121
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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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S 32.6946 45.8709 82.3185
|
| 14 |
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S 32.6537 45.8229 82.3351
|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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S 32.7609 45.7520 82.4200
|
| 19 |
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S 32.7857 45.6956 82.3233
|
| 20 |
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S 32.7425 45.6521 82.2696
|
| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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S 31.2756 45.3034 82.1614
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 28.4971 45.3048 82.5682
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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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| 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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| 99 |
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| 100 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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S 25.8343 46.6048 83.3760
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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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|
| 123 |
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|
5nvx_ligand_native_129/MCpath42.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 1 |
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129
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| 2 |
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129
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| 3 |
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| 32 |
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5nvx_ligand_native_129/MCpath43.xyz
ADDED
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| 1 |
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350
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| 2 |
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350
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|
5nvx_ligand_native_129/MCpath44.xyz
ADDED
|
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|
| 1 |
+
116
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| 2 |
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116
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| 3 |
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| 4 |
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| 10 |
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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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| 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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S 29.9241 45.1314 82.0100
|
| 65 |
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|
| 66 |
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S 30.0502 45.1238 81.9754
|
| 67 |
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S 30.0944 45.1332 82.0126
|
| 68 |
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S 30.0587 45.1225 82.0020
|
| 69 |
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S 30.0348 45.1180 81.9802
|
| 70 |
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S 29.9476 45.1988 82.0271
|
| 71 |
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S 29.9083 45.2654 82.0815
|
| 72 |
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S 29.8965 45.2858 82.1890
|
| 73 |
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S 29.8335 45.3448 82.1858
|
| 74 |
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5nvx_ligand_native_129/MCpath45.xyz
ADDED
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| 1 |
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284
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284
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| 28 |
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| 33 |
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| 194 |
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| 286 |
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|
5nvx_ligand_native_129/MCpath46.xyz
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
+
142
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| 2 |
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142
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| 64 |
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| 66 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 125 |
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| 129 |
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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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S 24.5466 45.6465 86.5679
|
| 144 |
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S 24.3942 45.6627 86.5637
|
5nvx_ligand_native_129/MCpath47.xyz
ADDED
|
@@ -0,0 +1,309 @@
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| 1 |
+
307
|
| 2 |
+
307
|
| 3 |
+
S 33.2051 45.7794 82.4294
|
| 4 |
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S 33.0767 45.7321 82.4267
|
| 5 |
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S 32.9964 45.6581 82.3731
|
| 6 |
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S 32.9289 45.5795 82.3197
|
| 7 |
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S 32.8789 45.5402 82.3028
|
| 8 |
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S 32.9312 45.5030 82.3544
|
| 9 |
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S 33.0239 45.5616 82.3712
|
| 10 |
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S 33.0922 45.6103 82.3950
|
| 11 |
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S 33.1606 45.6190 82.4592
|
| 12 |
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S 33.2212 45.6529 82.4200
|
| 13 |
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S 33.2848 45.6110 82.4173
|
| 14 |
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S 33.2576 45.5109 82.4313
|
| 15 |
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S 33.3097 45.4286 82.4548
|
| 16 |
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S 33.4394 45.4413 82.4373
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| 17 |
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S 33.5524 45.5118 82.3637
|
| 18 |
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S 33.5894 45.5445 82.3683
|
| 19 |
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S 33.5912 45.5415 82.4690
|
| 20 |
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S 33.5532 45.5115 82.5726
|
| 21 |
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S 33.4937 45.4961 82.6105
|
| 22 |
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S 33.4278 45.4955 82.6101
|
| 23 |
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S 33.4018 45.5020 82.5763
|
| 24 |
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S 33.3251 45.4625 82.5323
|
| 25 |
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S 33.3642 45.4598 82.5181
|
| 26 |
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S 33.4866 45.5088 82.4226
|
| 27 |
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S 33.6684 45.4676 82.2483
|
| 28 |
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S 33.7298 45.4720 82.1346
|
| 29 |
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S 33.7115 45.4756 82.1332
|
| 30 |
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S 33.6537 45.4743 82.1623
|
| 31 |
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S 33.5475 45.4261 82.1334
|
| 32 |
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S 33.4819 45.4824 82.1384
|
| 33 |
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S 33.5059 45.4762 82.1560
|
| 34 |
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S 33.5277 45.4227 82.1859
|
| 35 |
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S 33.5316 45.3690 82.2471
|
| 36 |
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S 33.5302 45.4788 82.3010
|
| 37 |
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S 33.4997 45.6236 82.3516
|
| 38 |
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S 33.5102 45.6580 82.3647
|
| 39 |
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S 33.5098 45.6780 82.4437
|
| 40 |
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S 33.4859 45.7038 82.4667
|
| 41 |
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S 33.5268 45.6703 82.4622
|
| 42 |
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S 33.6131 45.6622 82.4567
|
| 43 |
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S 33.5610 45.6329 82.3756
|
| 44 |
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S 33.5280 45.6504 82.3030
|
| 45 |
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S 33.4967 45.5618 82.2366
|
| 46 |
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S 33.4780 45.3984 82.3234
|
| 47 |
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S 33.5623 45.3016 82.4425
|
| 48 |
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S 33.6315 45.2693 82.5264
|
| 49 |
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S 33.6208 45.3116 82.6435
|
| 50 |
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S 33.6505 45.3720 82.7384
|
| 51 |
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S 33.6922 45.4241 82.7284
|
| 52 |
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S 33.7018 45.4610 82.6890
|
| 53 |
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S 33.6593 45.5501 82.6637
|
| 54 |
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S 33.6028 45.6663 82.7401
|
| 55 |
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S 33.5557 45.6601 82.7923
|
| 56 |
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S 33.5305 45.5150 82.7863
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| 57 |
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S 33.5138 45.4410 82.8392
|
| 58 |
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S 33.4812 45.4101 83.1414
|
| 59 |
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S 33.5400 45.3915 83.5947
|
| 60 |
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S 33.5375 45.3799 84.0345
|
| 61 |
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S 33.5556 45.3885 84.3469
|
| 62 |
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S 33.5662 45.4538 84.5737
|
| 63 |
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S 33.4909 45.5157 84.6607
|
| 64 |
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S 33.4174 45.6075 84.7725
|
| 65 |
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S 33.4130 45.6940 84.7830
|
| 66 |
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S 33.3493 45.6755 84.7154
|
| 67 |
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S 33.4344 45.6304 84.6356
|
| 68 |
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S 33.5066 45.5703 84.5907
|
| 69 |
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S 33.5208 45.4768 84.6156
|
| 70 |
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S 33.5074 45.3550 84.7405
|
| 71 |
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S 33.4629 45.2317 84.8543
|
| 72 |
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S 33.4122 45.1876 84.8586
|
| 73 |
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S 33.4002 45.2077 84.7752
|
| 74 |
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S 33.4092 45.1423 84.7182
|
| 75 |
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S 33.4452 45.1516 84.7451
|
| 76 |
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S 33.3463 45.1751 84.8066
|
| 77 |
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S 33.2474 45.1856 84.8829
|
| 78 |
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S 33.0759 45.2114 84.8993
|
| 79 |
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S 32.9678 45.2631 84.9119
|
| 80 |
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S 32.8514 45.3661 84.9112
|
| 81 |
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S 32.7145 45.4194 84.9175
|
| 82 |
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S 32.5332 45.3895 84.8681
|
| 83 |
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S 32.3825 45.3542 84.8658
|
| 84 |
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S 32.2804 45.2792 84.8504
|
| 85 |
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S 32.1736 45.2640 84.7388
|
| 86 |
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S 32.0344 45.2990 84.5229
|
| 87 |
+
S 32.0038 45.2844 84.2496
|
| 88 |
+
S 31.9617 45.3055 83.9602
|
| 89 |
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S 31.8434 45.2922 83.7632
|
| 90 |
+
S 31.7492 45.2612 83.5896
|
| 91 |
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S 31.7052 45.1843 83.4776
|
| 92 |
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S 31.6123 45.1437 83.4514
|
| 93 |
+
S 31.5274 45.1651 83.3807
|
| 94 |
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S 31.3388 45.1636 83.3512
|
| 95 |
+
S 31.2198 45.1696 83.4031
|
| 96 |
+
S 31.2683 45.1488 83.4614
|
| 97 |
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S 31.2973 45.0469 83.5366
|
| 98 |
+
S 31.3207 45.0523 83.5354
|
| 99 |
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S 31.3269 45.0858 83.4862
|
| 100 |
+
S 31.3126 45.0777 83.3882
|
| 101 |
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S 31.3369 45.0080 83.2427
|
| 102 |
+
S 31.3834 44.8400 83.0909
|
| 103 |
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S 31.3938 44.5910 82.8477
|
| 104 |
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S 31.3606 44.3343 82.6868
|
| 105 |
+
S 31.2677 44.1587 82.5908
|
| 106 |
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S 31.1712 44.1323 82.5240
|
| 107 |
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S 31.0981 44.2179 82.4705
|
| 108 |
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S 31.0556 44.2529 82.3507
|
| 109 |
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S 31.0205 44.3181 82.2810
|
| 110 |
+
S 30.9463 44.4014 82.2279
|
| 111 |
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S 30.8266 44.4611 82.1427
|
| 112 |
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S 30.8221 44.5017 82.0956
|
| 113 |
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S 30.8112 44.5068 82.0287
|
| 114 |
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S 30.7145 44.5500 81.9583
|
| 115 |
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S 30.6153 44.5875 81.9606
|
| 116 |
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S 30.5173 44.6709 81.9851
|
| 117 |
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S 30.4019 44.6119 81.9833
|
| 118 |
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S 30.3143 44.5892 81.9440
|
| 119 |
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S 30.2309 44.5561 82.0220
|
| 120 |
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S 30.1910 44.5558 82.1304
|
| 121 |
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S 30.1841 44.5950 82.2971
|
| 122 |
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S 30.1624 44.6611 82.4319
|
| 123 |
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S 30.2314 44.6777 82.4622
|
| 124 |
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S 30.1830 44.5997 82.5665
|
| 125 |
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S 30.0568 44.5593 82.6635
|
| 126 |
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S 29.8942 44.5902 82.7253
|
| 127 |
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S 29.7123 44.6782 82.8159
|
| 128 |
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S 29.5520 44.6977 82.8830
|
| 129 |
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S 29.4523 44.7233 82.9634
|
| 130 |
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S 29.3901 44.7273 83.0790
|
| 131 |
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S 29.3413 44.7071 83.2181
|
| 132 |
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S 29.3971 44.6874 83.3040
|
| 133 |
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S 29.5414 44.6040 83.3399
|
| 134 |
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S 29.6152 44.5211 83.4317
|
| 135 |
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S 29.5855 44.4412 83.6416
|
| 136 |
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S 29.5418 44.4221 83.8812
|
| 137 |
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S 29.5291 44.4737 84.1119
|
| 138 |
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S 29.4879 44.4593 84.2715
|
| 139 |
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S 29.4585 44.4871 84.4520
|
| 140 |
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S 29.3806 44.5509 84.7377
|
| 141 |
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S 29.2067 44.5242 84.9431
|
| 142 |
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S 29.1237 44.4876 85.0195
|
| 143 |
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S 29.0373 44.3775 85.0303
|
| 144 |
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S 28.9855 44.2262 84.9541
|
| 145 |
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S 28.9768 44.2034 84.9615
|
| 146 |
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S 28.9943 44.2411 85.0247
|
| 147 |
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S 28.9893 44.2975 85.1861
|
| 148 |
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S 28.9901 44.3708 85.3165
|
| 149 |
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S 28.9905 44.4030 85.3516
|
| 150 |
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S 28.9716 44.4296 85.3178
|
| 151 |
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S 28.9744 44.4083 85.2759
|
| 152 |
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S 28.9494 44.4380 85.2715
|
| 153 |
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S 28.9224 44.5644 85.2280
|
| 154 |
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S 28.8249 44.6740 85.2065
|
| 155 |
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S 28.7689 44.7247 85.2614
|
| 156 |
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S 28.6888 44.7858 85.3194
|
| 157 |
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S 28.5927 44.8016 85.4007
|
| 158 |
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S 28.4961 44.7212 85.5573
|
| 159 |
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S 28.4451 44.6314 85.6849
|
| 160 |
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S 28.2423 44.5600 85.7318
|
| 161 |
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S 28.0277 44.6246 85.7465
|
| 162 |
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S 27.9560 44.8139 85.7709
|
| 163 |
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S 27.9386 44.9118 85.7886
|
| 164 |
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S 27.8950 45.0207 85.7852
|
| 165 |
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S 27.7814 45.1222 85.7369
|
| 166 |
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S 27.7757 45.1438 85.6950
|
| 167 |
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S 27.7581 45.1545 85.6560
|
| 168 |
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S 27.7268 45.1158 85.6668
|
| 169 |
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S 27.6918 45.1857 85.5879
|
| 170 |
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S 27.6003 45.2537 85.4458
|
| 171 |
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S 27.4377 45.2594 85.2794
|
| 172 |
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S 27.3188 45.2763 85.1904
|
| 173 |
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S 27.2358 45.1963 85.1273
|
| 174 |
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S 27.2332 45.1918 85.0921
|
| 175 |
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S 27.2013 45.1863 85.1365
|
| 176 |
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S 27.1698 45.1969 85.1633
|
| 177 |
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S 27.1974 45.2248 85.1843
|
| 178 |
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S 27.1316 45.2705 85.2458
|
| 179 |
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S 27.0374 45.2468 85.2825
|
| 180 |
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S 26.9260 45.2173 85.3352
|
| 181 |
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S 26.7659 45.2278 85.4338
|
| 182 |
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S 26.6258 45.2957 85.5503
|
| 183 |
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S 26.4452 45.3802 85.6084
|
| 184 |
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S 26.2965 45.5118 85.5828
|
| 185 |
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S 26.2450 45.6540 85.5581
|
| 186 |
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S 26.2528 45.6492 85.4924
|
| 187 |
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S 26.1572 45.5008 85.4760
|
| 188 |
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S 25.9926 45.5152 85.4567
|
| 189 |
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S 25.8550 45.5391 85.4072
|
| 190 |
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S 25.8266 45.6535 85.3145
|
| 191 |
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S 25.7948 45.8190 85.1884
|
| 192 |
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S 25.8184 45.9590 85.1203
|
| 193 |
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S 25.7564 45.9672 85.1096
|
| 194 |
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S 25.6504 45.9278 85.1339
|
| 195 |
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S 25.5274 45.9063 85.1732
|
| 196 |
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S 25.3811 45.9081 85.2424
|
| 197 |
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S 25.2110 45.9632 85.3035
|
| 198 |
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S 25.0981 46.0305 85.3976
|
| 199 |
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S 25.0200 46.1543 85.5448
|
| 200 |
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S 24.9540 46.2911 85.6982
|
| 201 |
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S 24.8815 46.4461 85.7936
|
| 202 |
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S 24.8523 46.5639 85.8543
|
| 203 |
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S 24.8729 46.5966 85.9743
|
| 204 |
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S 24.8758 46.6852 86.1416
|
| 205 |
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S 24.9039 46.8074 86.2770
|
| 206 |
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S 24.9258 46.9915 86.3140
|
| 207 |
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S 24.9270 47.1920 86.3711
|
| 208 |
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S 24.8758 47.3646 86.3984
|
| 209 |
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S 24.8095 47.5674 86.2800
|
| 210 |
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S 24.7958 47.6661 86.2590
|
| 211 |
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S 24.7546 47.7379 86.3187
|
| 212 |
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S 24.6998 47.8696 86.3656
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5nvx_ligand_native_129/MCpath48.xyz
ADDED
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| 1 |
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197
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5nvx_ligand_native_129/MCpath49.xyz
ADDED
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+
S 25.6916 45.7407 89.2675
|
| 196 |
+
S 25.5917 45.7132 89.3140
|
| 197 |
+
S 25.4829 45.7439 89.4025
|
| 198 |
+
S 25.3821 45.7848 89.4352
|
5nvx_ligand_native_129/MCpath5.xyz
ADDED
|
@@ -0,0 +1,146 @@
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| 1 |
+
144
|
| 2 |
+
144
|
| 3 |
+
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|
| 4 |
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S 33.0915 45.7830 82.1348
|
| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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S 30.9538 45.2265 82.4046
|
| 50 |
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S 30.9460 45.2102 82.5340
|
| 51 |
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|
| 52 |
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S 30.9176 45.3769 82.5822
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| 53 |
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|
| 54 |
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S 30.7650 45.4964 82.4849
|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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|
| 68 |
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S 29.3460 45.9619 82.6209
|
| 69 |
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S 29.3363 46.0404 82.6193
|
| 70 |
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|
| 71 |
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|
| 72 |
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S 29.6297 46.3392 82.6338
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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S 25.5775 46.6840 81.9474
|
| 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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|
5nvx_ligand_native_129/MCpath50.xyz
ADDED
|
@@ -0,0 +1,208 @@
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|
| 1 |
+
206
|
| 2 |
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206
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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S 32.4457 45.4855 82.6090
|
| 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 32.4415 45.5386 82.5352
|
| 33 |
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|
| 34 |
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S 32.4700 45.6280 82.6221
|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 32.4949 45.5631 82.6479
|
| 39 |
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S 32.5153 45.5834 82.6846
|
| 40 |
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S 32.4521 45.6285 82.6198
|
| 41 |
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| 42 |
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|
5nvx_ligand_native_129/MCpath6.xyz
ADDED
|
@@ -0,0 +1,138 @@
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|
| 1 |
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136
|
| 2 |
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136
|
| 3 |
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| 4 |
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| 5 |
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| 19 |
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| 25 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 39 |
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| 40 |
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| 48 |
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| 55 |
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| 56 |
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| 57 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 97 |
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| 98 |
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5nvx_ligand_native_129/MCpath7.xyz
ADDED
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| 1 |
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219
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5nvx_ligand_native_129/MCpath8.xyz
ADDED
|
@@ -0,0 +1,175 @@
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| 1 |
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173
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| 2 |
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173
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