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- .gitattributes +50 -0
- 1uwf_ligand_native_613/MCpath1.xyz +201 -0
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- 1uwf_ligand_native_613/MCpath41.xyz +44 -0
- 1uwf_ligand_native_613/MCpath42.xyz +139 -0
- 1uwf_ligand_native_613/MCpath43.xyz +38 -0
- 1uwf_ligand_native_613/MCpath44.xyz +134 -0
- 1uwf_ligand_native_613/MCpath45.xyz +52 -0
- 1uwf_ligand_native_613/MCpath46.xyz +91 -0
- 1uwf_ligand_native_613/MCpath47.xyz +43 -0
- 1uwf_ligand_native_613/MCpath48.xyz +105 -0
- 1uwf_ligand_native_613/MCpath49.xyz +38 -0
- 1uwf_ligand_native_613/MCpath5.xyz +45 -0
- 1uwf_ligand_native_613/MCpath50.xyz +138 -0
- 1uwf_ligand_native_613/MCpath6.xyz +67 -0
- 1uwf_ligand_native_613/MCpath7.xyz +59 -0
- 1uwf_ligand_native_613/MCpath8.xyz +104 -0
.gitattributes
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1uwf_ligand_native_613/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_native_613/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_native_613/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_native_613/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1uwf_ligand_native_613/MCpath1.xyz
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| 81 |
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|
| 82 |
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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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| 105 |
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| 106 |
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| 107 |
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| 108 |
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|
| 109 |
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|
| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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|
| 151 |
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| 181 |
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| 182 |
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|
| 183 |
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|
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| 186 |
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| 187 |
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| 188 |
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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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| 201 |
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1uwf_ligand_native_613/MCpath10.xyz
ADDED
|
@@ -0,0 +1,94 @@
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+
92
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92
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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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|
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| 32 |
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| 33 |
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| 42 |
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| 43 |
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| 44 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 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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S 39.3300 35.5085 78.2843
|
| 72 |
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S 39.3576 35.3591 78.4746
|
| 73 |
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|
| 74 |
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S 39.5117 35.2679 78.6852
|
| 75 |
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S 39.3813 35.3356 78.8232
|
| 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 39.5512 35.8692 78.6048
|
| 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 38.9148 36.8229 79.7555
|
| 94 |
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|
1uwf_ligand_native_613/MCpath11.xyz
ADDED
|
@@ -0,0 +1,48 @@
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+
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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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|
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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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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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S 37.6059 37.6033 75.9211
|
| 31 |
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|
| 32 |
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|
| 33 |
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S 37.6758 37.7032 76.6921
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 37.3737 37.5311 76.7343
|
| 39 |
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S 37.2673 37.5033 76.8411
|
| 40 |
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S 37.2811 37.3409 76.8303
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 37.1485 37.2732 77.5030
|
| 48 |
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S 37.3076 37.2565 77.6309
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1uwf_ligand_native_613/MCpath12.xyz
ADDED
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@@ -0,0 +1,40 @@
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| 1 |
+
38
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| 2 |
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38
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| 3 |
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S 37.5313 37.4121 75.6870
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| 4 |
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S 37.5441 37.3398 75.6228
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| 5 |
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S 37.4419 37.3841 75.7083
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| 6 |
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S 37.3556 37.3987 75.8141
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| 7 |
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S 37.2779 37.2725 75.7303
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| 8 |
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S 37.2654 37.2383 75.6425
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| 9 |
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S 37.1674 37.2873 75.5777
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| 10 |
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S 37.1691 37.3217 75.5701
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| 11 |
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S 37.2483 37.2676 75.6024
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| 12 |
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S 37.2965 37.2248 75.5376
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| 13 |
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S 37.3088 37.2530 75.3974
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| 14 |
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S 37.3493 37.3719 75.3168
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| 15 |
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S 37.3666 37.6949 75.2862
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| 16 |
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S 37.3774 37.8314 75.2569
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| 17 |
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S 37.3546 37.8974 75.2505
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| 18 |
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S 37.3888 37.8671 75.3251
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| 19 |
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S 37.3332 37.7478 75.5174
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| 20 |
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S 37.4141 37.6776 75.6183
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| 21 |
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S 37.4347 37.7525 75.7397
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| 22 |
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S 37.4384 37.8074 76.1136
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| 23 |
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S 37.5653 37.6786 76.3790
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| 24 |
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S 37.6355 37.6406 76.5832
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| 25 |
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S 37.7121 37.6178 76.7064
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| 26 |
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S 37.7420 37.6296 76.7365
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| 27 |
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S 37.7839 37.6249 76.7208
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| 28 |
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S 37.7778 37.5525 76.6736
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| 29 |
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S 37.7644 37.5492 76.7207
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| 30 |
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S 37.6577 37.5902 76.7619
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| 31 |
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S 37.5630 37.6562 76.7784
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| 32 |
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S 37.4971 37.6569 76.8973
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| 33 |
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S 37.4506 37.5111 77.0722
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| 34 |
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S 37.3871 37.3293 77.2218
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| 35 |
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S 37.2650 37.2189 77.4152
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| 36 |
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S 37.1563 37.2329 77.5015
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| 37 |
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S 37.0253 37.2291 77.6010
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| 38 |
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S 36.9798 37.1859 77.6051
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| 39 |
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S 37.1350 37.1683 77.5536
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| 40 |
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S 37.2464 37.0798 77.6304
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1uwf_ligand_native_613/MCpath13.xyz
ADDED
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@@ -0,0 +1,127 @@
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| 1 |
+
125
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| 2 |
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125
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| 3 |
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S 37.3223 37.7608 75.5286
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| 4 |
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S 37.2587 37.7952 75.5789
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| 5 |
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S 37.2536 37.7213 75.6397
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| 6 |
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S 37.3294 37.6992 75.6311
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| 7 |
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S 37.2841 37.7153 75.5919
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| 8 |
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S 37.3473 37.7489 75.4985
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| 9 |
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S 37.4988 37.7488 75.4144
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| 10 |
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S 37.5182 37.7253 75.3372
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| 11 |
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S 37.6095 37.7188 75.3378
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| 12 |
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S 37.5840 37.7246 75.3752
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| 13 |
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S 37.5639 37.7069 75.4755
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| 14 |
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S 37.6209 37.6060 75.5314
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| 15 |
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S 37.5537 37.4707 75.6630
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| 16 |
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S 37.4811 37.3796 75.8039
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| 17 |
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S 37.4203 37.4518 75.9915
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| 18 |
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S 37.3568 37.5324 76.2544
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| 19 |
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S 37.4025 37.5682 76.3769
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| 20 |
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S 37.5279 37.6114 76.3655
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| 21 |
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S 37.6149 37.6123 76.3944
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| 22 |
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S 37.6463 37.6337 76.4756
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| 23 |
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S 37.6507 37.6162 76.4699
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| 24 |
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S 37.6094 37.5437 76.4249
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| 25 |
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S 37.6753 37.5716 76.3625
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| 26 |
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S 37.6862 37.5084 76.3587
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| 27 |
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S 37.5071 37.4457 76.4492
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| 28 |
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S 37.2741 37.2559 76.3878
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| 29 |
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S 37.1454 37.0085 76.3036
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| 30 |
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S 37.2009 36.8154 76.3175
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| 31 |
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S 37.2907 36.6570 76.3369
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| 32 |
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S 37.3379 36.5194 76.2859
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| 33 |
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S 37.4281 36.3997 76.2599
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| 34 |
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S 37.4643 36.2445 76.2110
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| 35 |
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S 37.3735 36.2069 76.1308
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| 36 |
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S 37.3373 36.3212 76.1223
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| 37 |
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S 37.3980 36.2966 76.2292
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| 38 |
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S 37.5730 36.2269 76.4005
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| 39 |
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S 37.6749 36.1186 76.7344
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| 40 |
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| 41 |
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S 37.7967 36.3507 77.2227
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| 42 |
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S 37.7732 36.6085 77.4092
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| 43 |
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| 44 |
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S 37.6161 36.6772 77.8134
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| 45 |
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S 37.6089 36.6658 77.8259
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| 46 |
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| 47 |
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S 38.0364 36.6468 77.6825
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| 48 |
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S 38.2382 36.6057 77.4987
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| 49 |
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S 38.5469 36.5948 77.3919
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| 50 |
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S 38.9008 36.4759 77.3614
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| 51 |
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S 39.2239 36.3962 77.3241
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| 52 |
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S 39.4165 36.4645 77.2650
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| 53 |
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S 39.2698 36.6640 77.2438
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| 54 |
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S 39.1328 36.8419 77.2001
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| 55 |
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S 39.0533 36.9183 77.1421
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| 56 |
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S 39.2241 36.9523 77.0444
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| 57 |
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S 39.3728 36.9174 77.0166
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| 58 |
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S 39.4693 36.8069 77.1264
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| 59 |
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S 39.5620 36.7035 77.3733
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| 60 |
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S 39.5756 36.5846 77.5573
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| 61 |
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S 39.6343 36.4609 77.5734
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| 62 |
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S 39.6548 36.4213 77.3918
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| 63 |
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S 39.6852 36.4211 77.2566
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| 64 |
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S 39.6020 36.4126 77.2577
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| 65 |
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S 39.6590 36.2791 77.2738
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| 66 |
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S 39.7417 36.1417 77.2750
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| 67 |
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S 39.7563 36.1062 77.3682
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| 68 |
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S 39.7251 36.2148 77.4517
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| 69 |
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S 39.7113 36.3165 77.4258
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| 70 |
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S 39.7216 36.3819 77.4819
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| 71 |
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S 39.8098 36.2761 77.5399
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| 72 |
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S 39.8499 36.0957 77.5964
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| 73 |
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S 40.0606 36.0379 77.7166
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| 74 |
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S 40.2321 35.8836 77.9359
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| 75 |
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S 40.0990 35.8246 78.0777
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| 76 |
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S 39.9213 35.6527 78.1110
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| 77 |
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S 39.9597 35.5366 78.2413
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| 78 |
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S 39.9270 35.4094 78.4140
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| 79 |
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S 39.9526 35.2783 78.4961
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| 80 |
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S 39.9379 35.2319 78.6764
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| 81 |
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S 39.7989 35.2921 78.8707
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| 82 |
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S 39.5585 35.3202 78.9485
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| 83 |
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S 39.3595 35.4025 79.0834
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| 84 |
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S 39.1418 35.5540 79.2051
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| 85 |
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S 38.8860 35.6365 79.3410
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| 86 |
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S 38.7648 35.6795 79.4268
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| 87 |
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S 38.7131 35.6537 79.4773
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| 88 |
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S 38.6242 35.5649 79.4822
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| 89 |
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S 38.5400 35.5322 79.5226
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| 90 |
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S 38.5134 35.5108 79.6475
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| 91 |
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S 38.5719 35.4886 79.6987
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| 92 |
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S 38.6919 35.5260 79.7700
|
| 93 |
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S 38.7846 35.6541 79.9001
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| 94 |
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S 38.7464 35.7666 79.8500
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| 95 |
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S 38.6546 35.8812 79.8310
|
| 96 |
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S 38.4956 35.9713 79.8972
|
| 97 |
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S 38.3929 35.8760 80.1383
|
| 98 |
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S 38.4807 35.7633 80.4289
|
| 99 |
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S 38.4540 35.6169 80.7399
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| 100 |
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S 38.5445 35.4111 80.9085
|
| 101 |
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S 38.6556 35.2195 81.0375
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| 102 |
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S 38.6939 35.1016 81.0414
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| 103 |
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S 38.7432 34.9233 81.0103
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| 104 |
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S 38.7209 34.9059 81.0122
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| 105 |
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S 38.5944 34.9043 81.0124
|
| 106 |
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S 38.4268 34.8975 81.0105
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| 107 |
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S 38.3860 34.8812 81.0504
|
| 108 |
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S 38.3350 34.7594 81.1948
|
| 109 |
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S 38.1836 34.7196 81.4916
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| 110 |
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S 38.1761 34.6252 81.9429
|
| 111 |
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S 38.3672 34.4935 82.1703
|
| 112 |
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S 38.5030 34.3454 82.2382
|
| 113 |
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S 38.6094 34.3129 82.2055
|
| 114 |
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S 38.5933 34.3395 82.1572
|
| 115 |
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S 38.5406 34.3529 82.1879
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| 116 |
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S 38.3936 34.3230 82.2846
|
| 117 |
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S 38.2205 34.2576 82.3213
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| 118 |
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S 38.1428 34.2872 82.3345
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| 119 |
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S 38.1047 34.2627 82.5238
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| 120 |
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S 38.0666 34.2755 82.6096
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| 121 |
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S 38.0601 34.3882 82.4818
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| 122 |
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S 38.0267 34.5539 82.4731
|
| 123 |
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S 37.9543 34.6637 82.4259
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| 124 |
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S 38.0147 34.5850 82.3704
|
| 125 |
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S 38.1600 34.3583 82.3600
|
| 126 |
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S 38.3685 34.2816 82.4197
|
| 127 |
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S 38.4485 34.3108 82.5756
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1uwf_ligand_native_613/MCpath14.xyz
ADDED
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@@ -0,0 +1,41 @@
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| 1 |
+
39
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39
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S 37.6728 37.6847 75.8304
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| 4 |
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S 37.6354 37.6257 75.7923
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| 5 |
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S 37.6010 37.5955 75.7925
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| 6 |
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S 37.5971 37.5722 75.7698
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| 7 |
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S 37.5735 37.5773 75.7958
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| 8 |
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S 37.5749 37.5757 75.8955
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| 9 |
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S 37.5160 37.6019 75.9602
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| 10 |
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S 37.5640 37.6019 76.0607
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| 11 |
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S 37.7093 37.5554 76.2146
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| 12 |
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S 37.7373 37.5734 76.3127
|
| 13 |
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S 37.6859 37.4737 76.2651
|
| 14 |
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S 37.6823 37.3787 76.1812
|
| 15 |
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S 37.7142 37.3283 76.0804
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| 16 |
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S 37.5750 37.3046 76.0225
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| 17 |
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S 37.5123 37.3340 76.0265
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| 18 |
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S 37.5072 37.3121 76.1080
|
| 19 |
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S 37.5393 37.3225 76.1619
|
| 20 |
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S 37.5457 37.3869 76.1364
|
| 21 |
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S 37.5038 37.5370 76.1911
|
| 22 |
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S 37.4791 37.7270 76.2769
|
| 23 |
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S 37.4326 37.7299 76.2887
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| 24 |
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S 37.5215 37.6471 76.3147
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| 25 |
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S 37.6308 37.4957 76.3947
|
| 26 |
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S 37.6091 37.4595 76.4692
|
| 27 |
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S 37.4995 37.4736 76.4927
|
| 28 |
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S 37.3679 37.4852 76.4761
|
| 29 |
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S 37.2812 37.5143 76.5486
|
| 30 |
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S 37.2030 37.5478 76.6093
|
| 31 |
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S 37.0757 37.4540 76.6962
|
| 32 |
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S 36.8689 37.3792 76.7429
|
| 33 |
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S 36.7476 37.3168 76.7273
|
| 34 |
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S 36.6625 37.1388 76.7573
|
| 35 |
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S 36.5826 37.1206 76.7907
|
| 36 |
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S 36.4256 37.1210 76.9276
|
| 37 |
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S 36.1802 37.1721 77.0899
|
| 38 |
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S 36.1889 37.1946 77.2220
|
| 39 |
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S 36.1960 37.3597 77.3008
|
| 40 |
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S 36.3141 37.4868 77.4323
|
| 41 |
+
S 36.3297 37.5427 77.6466
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1uwf_ligand_native_613/MCpath15.xyz
ADDED
|
@@ -0,0 +1,31 @@
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+
29
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+
29
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+
S 37.5522 37.5504 75.6930
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| 4 |
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S 37.5828 37.6436 75.7990
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| 5 |
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S 37.6011 37.7253 75.8385
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| 6 |
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S 37.6625 37.7840 75.9026
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| 7 |
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S 37.6949 37.7963 75.9389
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| 8 |
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S 37.7059 37.7788 75.9118
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| 9 |
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S 37.6846 37.7016 75.9446
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| 10 |
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S 37.5523 37.6914 76.0082
|
| 11 |
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S 37.4522 37.6748 75.9888
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| 12 |
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S 37.4381 37.7613 75.9918
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| 13 |
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S 37.4378 37.6766 76.0905
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| 14 |
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S 37.5324 37.5134 76.1863
|
| 15 |
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S 37.5757 37.4061 76.3233
|
| 16 |
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S 37.6230 37.3763 76.3653
|
| 17 |
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S 37.5469 37.3478 76.4749
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| 18 |
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S 37.5288 37.4042 76.6321
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| 19 |
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S 37.5623 37.3550 76.6535
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| 20 |
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S 37.5231 37.3782 76.6776
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| 21 |
+
S 37.3832 37.3250 76.7546
|
| 22 |
+
S 37.3544 37.2249 76.7475
|
| 23 |
+
S 37.3725 37.1311 76.7612
|
| 24 |
+
S 37.4974 37.1191 76.9226
|
| 25 |
+
S 37.5342 37.0764 77.2150
|
| 26 |
+
S 37.5282 37.2134 77.5291
|
| 27 |
+
S 37.5498 37.3271 77.6140
|
| 28 |
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S 37.6394 37.2963 77.6078
|
| 29 |
+
S 37.6728 37.1570 77.6185
|
| 30 |
+
S 37.7201 37.0849 77.6114
|
| 31 |
+
S 37.6860 37.0820 77.6753
|
1uwf_ligand_native_613/MCpath16.xyz
ADDED
|
@@ -0,0 +1,140 @@
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| 1 |
+
138
|
| 2 |
+
138
|
| 3 |
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S 37.5162 37.5287 75.6040
|
| 4 |
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S 37.4255 37.4674 75.7189
|
| 5 |
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S 37.3030 37.4435 75.8009
|
| 6 |
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S 37.2673 37.4721 75.7280
|
| 7 |
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S 37.3530 37.4558 75.6928
|
| 8 |
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S 37.3627 37.3537 75.6693
|
| 9 |
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S 37.3974 37.3199 75.7196
|
| 10 |
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|
| 11 |
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|
| 12 |
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S 37.3126 37.6201 75.7892
|
| 13 |
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S 37.4712 37.8026 75.7812
|
| 14 |
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S 37.4935 37.8349 75.7970
|
| 15 |
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S 37.6209 37.8846 75.9774
|
| 16 |
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|
| 17 |
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S 37.5150 37.7676 76.3254
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| 18 |
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S 37.4851 37.6120 76.3519
|
| 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 37.6560 37.6835 76.8970
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| 24 |
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S 37.5136 37.6735 76.9149
|
| 25 |
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S 37.3872 37.7805 76.9083
|
| 26 |
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S 37.2684 37.9184 76.8933
|
| 27 |
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S 37.2759 37.8974 76.8179
|
| 28 |
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S 37.3985 37.7321 76.8427
|
| 29 |
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S 37.4462 37.6207 76.8202
|
| 30 |
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S 37.5744 37.5359 76.7580
|
| 31 |
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S 37.7566 37.6080 76.7791
|
| 32 |
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S 37.9158 37.5829 76.8822
|
| 33 |
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S 38.0821 37.5765 76.8378
|
| 34 |
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S 38.2799 37.5912 76.7248
|
| 35 |
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S 38.4355 37.5995 76.7127
|
| 36 |
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S 38.4554 37.6254 76.8396
|
| 37 |
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S 38.4504 37.5663 77.0283
|
| 38 |
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S 38.5021 37.4617 77.0079
|
| 39 |
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S 38.5463 37.4124 76.8763
|
| 40 |
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S 38.5966 37.4601 77.0263
|
| 41 |
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S 38.6278 37.5757 77.0602
|
| 42 |
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S 38.6400 37.6022 77.0040
|
| 43 |
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S 38.5831 37.5944 77.0262
|
| 44 |
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S 38.6154 37.5152 77.0834
|
| 45 |
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S 38.6132 37.4355 77.1136
|
| 46 |
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S 38.6639 37.3560 77.1616
|
| 47 |
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S 38.6086 37.2558 77.2711
|
| 48 |
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S 38.6612 37.1540 77.4400
|
| 49 |
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S 38.6259 37.0341 77.6087
|
| 50 |
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S 38.5565 36.9557 77.6970
|
| 51 |
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S 38.4241 36.8113 77.7462
|
| 52 |
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S 38.2597 36.7259 77.8557
|
| 53 |
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S 38.0852 36.6097 78.0218
|
| 54 |
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S 38.0880 36.5402 78.1284
|
| 55 |
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S 38.0446 36.5497 78.1982
|
| 56 |
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S 38.0143 36.4175 78.1974
|
| 57 |
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S 38.1164 36.1375 78.1852
|
| 58 |
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S 38.2830 35.9243 78.1960
|
| 59 |
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S 38.3774 35.7778 78.1519
|
| 60 |
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S 38.3410 35.6398 78.0803
|
| 61 |
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S 38.4647 35.4444 78.0666
|
| 62 |
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S 38.3621 35.3986 78.1886
|
| 63 |
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S 38.3587 35.3148 78.2322
|
| 64 |
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S 38.3638 35.1860 78.3208
|
| 65 |
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S 38.2696 34.9871 78.4531
|
| 66 |
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S 38.2776 34.7478 78.3728
|
| 67 |
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S 38.3659 34.5956 78.3920
|
| 68 |
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S 38.5103 34.5704 78.4103
|
| 69 |
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S 38.3643 34.6612 78.3088
|
| 70 |
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S 38.2345 34.7449 78.1488
|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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S 38.3592 34.4606 78.0640
|
| 75 |
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S 38.5591 34.4251 78.1327
|
| 76 |
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S 38.8204 34.3590 78.0661
|
| 77 |
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S 38.8099 34.4620 78.1554
|
| 78 |
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S 38.6392 34.5827 78.2705
|
| 79 |
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S 38.6009 34.6751 78.1816
|
| 80 |
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S 38.6384 34.7088 78.1538
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| 81 |
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S 38.7073 34.7867 78.2012
|
| 82 |
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S 38.6301 34.6752 78.1262
|
| 83 |
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S 38.5651 34.5591 78.1385
|
| 84 |
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S 38.5725 34.5576 78.2606
|
| 85 |
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S 38.6282 34.6324 78.4503
|
| 86 |
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S 38.6818 34.6772 78.4302
|
| 87 |
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S 38.7217 34.6910 78.4714
|
| 88 |
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S 38.6172 34.5309 78.4475
|
| 89 |
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S 38.4441 34.2878 78.4119
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| 90 |
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S 38.5047 34.2591 78.5077
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| 91 |
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S 38.6108 34.1267 78.8608
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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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S 38.3213 33.3741 79.3405
|
| 99 |
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S 38.2921 33.4050 79.4061
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| 100 |
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S 38.4022 33.4440 79.5126
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| 101 |
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S 38.5136 33.4529 79.5523
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| 102 |
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S 38.4516 33.5233 79.5613
|
| 103 |
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| 104 |
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S 38.1681 33.5408 79.8509
|
| 105 |
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S 37.9540 33.6083 80.1194
|
| 106 |
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S 37.8303 33.5208 80.2151
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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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S 35.9866 34.4939 80.0110
|
| 125 |
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S 35.9203 34.3923 80.0169
|
| 126 |
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S 35.8622 34.3062 80.0668
|
| 127 |
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S 35.8246 34.2790 80.1147
|
| 128 |
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S 35.6311 34.2464 80.0522
|
| 129 |
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|
| 130 |
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S 34.9267 34.1556 80.0089
|
| 131 |
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S 34.7795 34.1929 80.1708
|
| 132 |
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S 34.6714 34.0893 80.2395
|
| 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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S 33.9231 35.1870 79.8025
|
| 138 |
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|
| 139 |
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S 33.7906 35.7563 79.6441
|
| 140 |
+
S 33.7969 35.9253 79.5511
|
1uwf_ligand_native_613/MCpath17.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 37.8045 38.6065 75.9179
|
| 24 |
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S 37.8692 38.5749 76.1192
|
| 25 |
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|
| 26 |
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S 38.2142 38.5948 76.3497
|
| 27 |
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S 38.3035 38.4883 76.2644
|
| 28 |
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S 38.3705 38.3847 76.3150
|
| 29 |
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S 38.4075 38.4134 76.3428
|
| 30 |
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S 38.4028 38.4210 76.4468
|
| 31 |
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S 38.4814 38.3994 76.3245
|
| 32 |
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S 38.6678 38.3548 76.2189
|
| 33 |
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S 38.8894 38.2522 76.2134
|
| 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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S 38.7358 38.6671 76.2579
|
| 42 |
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S 38.5059 38.6497 76.3446
|
| 43 |
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S 38.3103 38.6595 76.4728
|
| 44 |
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S 38.2767 38.5534 76.5801
|
| 45 |
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S 38.4082 38.5095 76.6608
|
| 46 |
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S 38.5523 38.5400 76.8649
|
| 47 |
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S 38.5781 38.4928 77.0419
|
| 48 |
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S 38.5680 38.3204 77.1591
|
| 49 |
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S 38.4613 38.2235 77.3883
|
| 50 |
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S 38.4605 38.2100 77.5958
|
| 51 |
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S 38.5659 38.2600 77.7220
|
| 52 |
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|
| 53 |
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S 38.9720 38.3113 77.7901
|
| 54 |
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|
| 55 |
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|
| 56 |
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S 39.0875 38.1768 77.9781
|
| 57 |
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S 39.2768 38.2199 77.8476
|
| 58 |
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S 39.4760 38.3002 77.7904
|
| 59 |
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S 39.5640 38.3316 77.8989
|
| 60 |
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S 39.6105 38.4009 78.0659
|
| 61 |
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S 39.7120 38.4166 78.1552
|
| 62 |
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S 39.6308 38.5236 78.2388
|
| 63 |
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S 39.5413 38.6057 78.1970
|
| 64 |
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S 39.4697 38.6282 78.2000
|
| 65 |
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S 39.5823 38.6630 78.2696
|
| 66 |
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S 39.6282 38.5558 78.4343
|
| 67 |
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S 39.6834 38.3574 78.6142
|
| 68 |
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S 39.7067 38.2516 78.7452
|
| 69 |
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S 39.6547 38.2476 78.7481
|
| 70 |
+
S 39.5080 38.2122 78.6967
|
| 71 |
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S 39.3152 38.2019 78.7154
|
| 72 |
+
S 39.1220 38.3065 78.8322
|
| 73 |
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S 39.0524 38.3584 78.9827
|
| 74 |
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S 39.0774 38.4589 79.2297
|
| 75 |
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S 39.0284 38.4989 79.3186
|
| 76 |
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S 38.9133 38.4016 79.4894
|
| 77 |
+
S 38.8605 38.3250 79.7195
|
1uwf_ligand_native_613/MCpath18.xyz
ADDED
|
@@ -0,0 +1,56 @@
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|
| 1 |
+
54
|
| 2 |
+
54
|
| 3 |
+
S 37.3085 38.0199 75.3530
|
| 4 |
+
S 37.3295 37.9476 75.3758
|
| 5 |
+
S 37.3675 37.8940 75.5040
|
| 6 |
+
S 37.4223 37.8495 75.5915
|
| 7 |
+
S 37.5000 37.7911 75.6156
|
| 8 |
+
S 37.5179 37.7052 75.6223
|
| 9 |
+
S 37.5448 37.6885 75.5322
|
| 10 |
+
S 37.5418 37.7962 75.4078
|
| 11 |
+
S 37.5951 37.7646 75.4790
|
| 12 |
+
S 37.5861 37.7007 75.5197
|
| 13 |
+
S 37.5013 37.5653 75.5149
|
| 14 |
+
S 37.3884 37.5169 75.3231
|
| 15 |
+
S 37.3442 37.4532 75.3613
|
| 16 |
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S 37.3817 37.4261 75.4125
|
| 17 |
+
S 37.3002 37.2935 75.4911
|
| 18 |
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S 37.3441 37.1331 75.5616
|
| 19 |
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S 37.3764 37.0501 75.5316
|
| 20 |
+
S 37.4364 37.0961 75.5508
|
| 21 |
+
S 37.3701 37.1234 75.5275
|
| 22 |
+
S 37.3956 37.1126 75.4873
|
| 23 |
+
S 37.3393 37.1664 75.4883
|
| 24 |
+
S 37.3333 37.2007 75.5015
|
| 25 |
+
S 37.3623 37.1594 75.4348
|
| 26 |
+
S 37.2534 37.2598 75.3823
|
| 27 |
+
S 37.1315 37.3578 75.3230
|
| 28 |
+
S 37.2384 37.5022 75.2225
|
| 29 |
+
S 37.2382 37.5134 75.1579
|
| 30 |
+
S 37.1564 37.5729 75.2383
|
| 31 |
+
S 37.1646 37.6129 75.3081
|
| 32 |
+
S 37.1850 37.6764 75.4272
|
| 33 |
+
S 37.1976 37.5954 75.4592
|
| 34 |
+
S 37.2465 37.7069 75.5481
|
| 35 |
+
S 37.3709 37.7451 75.6480
|
| 36 |
+
S 37.4516 37.7297 75.8656
|
| 37 |
+
S 37.5864 37.7748 76.2323
|
| 38 |
+
S 37.6868 37.8553 76.5980
|
| 39 |
+
S 37.6849 37.7811 76.9264
|
| 40 |
+
S 37.6471 37.6209 77.0846
|
| 41 |
+
S 37.6461 37.5516 77.0860
|
| 42 |
+
S 37.5466 37.4517 77.0578
|
| 43 |
+
S 37.3766 37.3646 77.2040
|
| 44 |
+
S 37.4077 37.1723 77.3577
|
| 45 |
+
S 37.4281 37.0129 77.5576
|
| 46 |
+
S 37.3618 36.8104 77.5827
|
| 47 |
+
S 37.1912 36.5555 77.4992
|
| 48 |
+
S 36.9815 36.2574 77.5772
|
| 49 |
+
S 36.8691 36.0606 77.6122
|
| 50 |
+
S 36.6453 35.9593 77.6293
|
| 51 |
+
S 36.7067 36.0731 77.6113
|
| 52 |
+
S 36.6487 36.1331 77.3731
|
| 53 |
+
S 36.5906 36.3382 77.2265
|
| 54 |
+
S 36.4220 36.5355 77.2303
|
| 55 |
+
S 36.2082 36.6581 77.1855
|
| 56 |
+
S 35.9582 36.6249 77.1228
|
1uwf_ligand_native_613/MCpath19.xyz
ADDED
|
@@ -0,0 +1,68 @@
|
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|
| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
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S 37.7939 37.8425 75.7457
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| 4 |
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|
| 5 |
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S 37.7768 37.9406 75.7214
|
| 6 |
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S 37.9006 38.0170 75.7982
|
| 7 |
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S 37.9304 38.0863 75.8534
|
| 8 |
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S 38.0513 38.1652 75.8823
|
| 9 |
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S 38.1049 38.2030 75.9572
|
| 10 |
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S 38.1228 38.2404 75.9499
|
| 11 |
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S 38.1226 38.1799 75.9062
|
| 12 |
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S 38.0492 38.0851 75.9005
|
| 13 |
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S 38.0599 38.1373 76.0531
|
| 14 |
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S 38.0026 38.1067 76.2167
|
| 15 |
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S 37.9817 38.0827 76.1376
|
| 16 |
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S 37.9801 38.0910 76.1252
|
| 17 |
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S 38.0844 38.1934 76.1540
|
| 18 |
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S 38.1841 38.2091 76.1796
|
| 19 |
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S 38.3079 38.1556 76.2559
|
| 20 |
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S 38.4408 38.0826 76.2687
|
| 21 |
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S 38.5148 37.9624 76.2842
|
| 22 |
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S 38.4112 37.8374 76.2310
|
| 23 |
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S 38.3143 37.6296 76.1399
|
| 24 |
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S 38.3871 37.3769 76.2138
|
| 25 |
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S 38.6055 37.1385 76.3770
|
| 26 |
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S 38.7116 36.9679 76.5784
|
| 27 |
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S 38.7211 36.7999 76.6259
|
| 28 |
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S 38.5618 36.6775 76.5003
|
| 29 |
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S 38.4329 36.6351 76.3479
|
| 30 |
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S 38.2008 36.6525 76.2901
|
| 31 |
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S 38.0983 36.6560 76.1748
|
| 32 |
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S 38.0397 36.6538 76.0507
|
| 33 |
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S 38.0258 36.8118 75.9931
|
| 34 |
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S 38.0425 36.8504 76.0726
|
| 35 |
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S 37.9459 36.7923 76.0526
|
| 36 |
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S 37.7856 36.6874 76.0618
|
| 37 |
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S 37.4811 36.6229 76.0135
|
| 38 |
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S 37.2156 36.6100 75.9860
|
| 39 |
+
S 37.0564 36.5161 76.1247
|
| 40 |
+
S 36.8585 36.5643 76.2474
|
| 41 |
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S 36.7120 36.5989 76.2538
|
| 42 |
+
S 36.5166 36.6635 76.2387
|
| 43 |
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S 36.4320 36.6185 76.2120
|
| 44 |
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S 36.4145 36.4166 76.1936
|
| 45 |
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S 36.4180 36.4365 76.2886
|
| 46 |
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S 36.3611 36.4102 76.3107
|
| 47 |
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S 36.2778 36.5312 76.2459
|
| 48 |
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S 36.2988 36.6421 76.1933
|
| 49 |
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S 36.3905 36.7377 76.1495
|
| 50 |
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S 36.3643 36.7004 76.1059
|
| 51 |
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S 36.3053 36.6246 76.0965
|
| 52 |
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S 36.3288 36.5569 76.1452
|
| 53 |
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S 36.4684 36.5122 76.2946
|
| 54 |
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S 36.6724 36.5553 76.3939
|
| 55 |
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S 36.8038 36.6510 76.4361
|
| 56 |
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S 36.8922 36.8026 76.4505
|
| 57 |
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S 36.9338 36.7964 76.4672
|
| 58 |
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S 36.8101 36.7260 76.4919
|
| 59 |
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S 36.5570 36.7253 76.4104
|
| 60 |
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S 36.3926 36.7780 76.4363
|
| 61 |
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S 36.2467 36.7801 76.5386
|
| 62 |
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S 36.0865 36.6721 76.8024
|
| 63 |
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|
| 64 |
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|
| 65 |
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S 36.4038 36.8759 77.1881
|
| 66 |
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S 36.4252 36.8303 77.3850
|
| 67 |
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S 36.4774 36.6374 77.5979
|
| 68 |
+
S 36.5715 36.5790 77.7750
|
1uwf_ligand_native_613/MCpath2.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
|
| 2 |
+
34
|
| 3 |
+
S 37.3196 37.7731 75.3270
|
| 4 |
+
S 37.1012 37.8262 75.3363
|
| 5 |
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S 37.1719 37.8195 75.3762
|
| 6 |
+
S 37.3502 37.8091 75.3961
|
| 7 |
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S 37.3560 37.8594 75.4107
|
| 8 |
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S 37.3385 37.9012 75.4595
|
| 9 |
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S 37.3388 37.8038 75.5372
|
| 10 |
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S 37.3568 37.7423 75.5106
|
| 11 |
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S 37.4138 37.6476 75.4941
|
| 12 |
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S 37.4394 37.5598 75.5710
|
| 13 |
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S 37.4158 37.5740 75.6255
|
| 14 |
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S 37.2978 37.5415 75.5986
|
| 15 |
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S 37.2007 37.5062 75.5092
|
| 16 |
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S 37.2200 37.5795 75.4147
|
| 17 |
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S 37.2570 37.6734 75.4473
|
| 18 |
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S 37.3289 37.6940 75.5475
|
| 19 |
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S 37.5386 37.6951 75.6609
|
| 20 |
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S 37.5983 37.7453 75.8582
|
| 21 |
+
S 37.5242 37.7230 76.1613
|
| 22 |
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S 37.5628 37.5382 76.4245
|
| 23 |
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S 37.6009 37.3640 76.5241
|
| 24 |
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S 37.5534 37.3319 76.6168
|
| 25 |
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S 37.5713 37.3887 76.7038
|
| 26 |
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S 37.5216 37.4611 76.8073
|
| 27 |
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S 37.5683 37.5664 76.7327
|
| 28 |
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S 37.4628 37.5482 76.6877
|
| 29 |
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S 37.4500 37.6256 76.7146
|
| 30 |
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S 37.5208 37.6367 76.7406
|
| 31 |
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S 37.5764 37.6734 76.7955
|
| 32 |
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S 37.5384 37.6265 76.9124
|
| 33 |
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S 37.5450 37.5759 77.0653
|
| 34 |
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S 37.5623 37.4118 77.2220
|
| 35 |
+
S 37.5562 37.2934 77.4881
|
| 36 |
+
S 37.5606 37.2216 77.8164
|
1uwf_ligand_native_613/MCpath20.xyz
ADDED
|
@@ -0,0 +1,82 @@
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|
| 1 |
+
80
|
| 2 |
+
80
|
| 3 |
+
S 37.3693 37.4736 75.6802
|
| 4 |
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S 37.3577 37.3939 75.6805
|
| 5 |
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|
| 6 |
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S 37.3672 37.1793 75.7765
|
| 7 |
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S 37.3448 37.1987 75.8891
|
| 8 |
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S 37.2864 37.2663 75.9575
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 37.4290 37.4504 76.1873
|
| 13 |
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S 37.4632 37.4854 76.1380
|
| 14 |
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S 37.3864 37.5987 75.9224
|
| 15 |
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S 37.2478 37.7888 75.8319
|
| 16 |
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S 37.1707 37.7932 75.8100
|
| 17 |
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S 37.2232 37.8365 75.8572
|
| 18 |
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S 37.2630 37.8666 76.0024
|
| 19 |
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S 37.2804 37.7134 76.0763
|
| 20 |
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S 37.2690 37.5084 76.1066
|
| 21 |
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S 37.2245 37.5329 76.1676
|
| 22 |
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S 37.3154 37.4590 76.2698
|
| 23 |
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S 37.5209 37.3181 76.4165
|
| 24 |
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S 37.6058 37.1685 76.5651
|
| 25 |
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S 37.5821 37.1296 76.5450
|
| 26 |
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S 37.6106 37.1085 76.4377
|
| 27 |
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S 37.6526 37.2158 76.4160
|
| 28 |
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S 37.7466 37.3372 76.4740
|
| 29 |
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S 37.6940 37.3525 76.5068
|
| 30 |
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S 37.6119 37.2837 76.5067
|
| 31 |
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|
| 32 |
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S 37.5168 37.5261 76.4853
|
| 33 |
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S 37.4299 37.5632 76.4672
|
| 34 |
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S 37.3871 37.4446 76.4590
|
| 35 |
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S 37.4766 37.4179 76.4840
|
| 36 |
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S 37.5456 37.3852 76.5496
|
| 37 |
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S 37.6779 37.5346 76.5166
|
| 38 |
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S 37.7965 37.6347 76.4632
|
| 39 |
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S 37.9124 37.5654 76.4336
|
| 40 |
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S 38.2807 37.5372 76.2807
|
| 41 |
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S 38.7556 37.6058 76.1725
|
| 42 |
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S 39.0565 37.5982 76.1776
|
| 43 |
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S 39.1591 37.5994 76.2575
|
| 44 |
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S 39.3042 37.6614 76.4240
|
| 45 |
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S 39.2555 37.6405 76.5695
|
| 46 |
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S 39.1382 37.6718 76.5912
|
| 47 |
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S 39.0404 37.6024 76.5575
|
| 48 |
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S 38.8729 37.4492 76.4939
|
| 49 |
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S 38.9440 37.3328 76.2945
|
| 50 |
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S 39.1428 37.1641 76.1276
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| 51 |
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S 39.2308 37.1041 76.0310
|
| 52 |
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S 39.3186 37.2909 76.1328
|
| 53 |
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S 39.4580 37.4084 76.2739
|
| 54 |
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S 39.4776 37.3740 76.5283
|
| 55 |
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S 39.5798 37.3384 76.5812
|
| 56 |
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S 39.7454 37.2858 76.6174
|
| 57 |
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S 39.7532 37.3266 76.7796
|
| 58 |
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S 39.7417 37.4345 77.1455
|
| 59 |
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S 39.7617 37.6363 77.3752
|
| 60 |
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S 39.6403 37.7873 77.5298
|
| 61 |
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S 39.5151 37.7657 77.6369
|
| 62 |
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S 39.5692 37.6261 77.6165
|
| 63 |
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S 39.5510 37.5297 77.7359
|
| 64 |
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S 39.3719 37.2481 77.8042
|
| 65 |
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S 39.1710 37.1054 77.7392
|
| 66 |
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S 38.9610 37.1344 77.5231
|
| 67 |
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S 39.0095 37.2475 77.4639
|
| 68 |
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S 39.1444 37.3145 77.4833
|
| 69 |
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S 39.2224 37.1942 77.5454
|
| 70 |
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S 39.2929 37.1361 77.6644
|
| 71 |
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S 39.2134 37.1216 77.8084
|
| 72 |
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S 39.0247 37.1130 77.8829
|
| 73 |
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S 38.9431 37.1279 77.8883
|
| 74 |
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S 39.0491 37.2351 77.9087
|
| 75 |
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S 39.1586 37.3786 78.0074
|
| 76 |
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S 39.3876 37.4437 78.1889
|
| 77 |
+
S 39.4736 37.6241 78.3511
|
| 78 |
+
S 39.4236 37.6178 78.5276
|
| 79 |
+
S 39.4863 37.6611 78.7260
|
| 80 |
+
S 39.3642 37.6755 78.8725
|
| 81 |
+
S 39.1025 37.7161 78.8585
|
| 82 |
+
S 38.8099 37.6180 78.9201
|
1uwf_ligand_native_613/MCpath21.xyz
ADDED
|
@@ -0,0 +1,140 @@
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| 1 |
+
138
|
| 2 |
+
138
|
| 3 |
+
S 37.7829 37.4008 75.4880
|
| 4 |
+
S 37.7078 37.3485 75.5514
|
| 5 |
+
S 37.6256 37.3306 75.6483
|
| 6 |
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S 37.4772 37.3383 75.6211
|
| 7 |
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S 37.3673 37.3760 75.4597
|
| 8 |
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S 37.3815 37.4007 75.3578
|
| 9 |
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S 37.4132 37.4324 75.3131
|
| 10 |
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S 37.5131 37.4447 75.2679
|
| 11 |
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S 37.5871 37.3886 75.2844
|
| 12 |
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S 37.5351 37.3984 75.3454
|
| 13 |
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S 37.4264 37.3988 75.4511
|
| 14 |
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S 37.3402 37.2812 75.5659
|
| 15 |
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S 37.2963 37.2309 75.6684
|
| 16 |
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S 37.1983 37.1382 75.8690
|
| 17 |
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S 37.2067 37.3139 75.9431
|
| 18 |
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S 37.1863 37.4241 75.9697
|
| 19 |
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S 37.2432 37.7657 76.0582
|
| 20 |
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S 37.3117 37.8810 76.0881
|
| 21 |
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S 37.5269 37.9062 76.2008
|
| 22 |
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S 37.7343 37.8170 76.3913
|
| 23 |
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S 37.8719 37.7921 76.6563
|
| 24 |
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S 37.8734 37.5843 76.7587
|
| 25 |
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S 37.8020 37.3417 76.7929
|
| 26 |
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S 37.6953 37.1919 76.8469
|
| 27 |
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S 37.5568 37.0784 76.9325
|
| 28 |
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S 37.4865 37.0156 77.0527
|
| 29 |
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S 37.5355 36.8649 77.1377
|
| 30 |
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S 37.6174 36.6397 77.1452
|
| 31 |
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S 37.5493 36.5167 77.2267
|
| 32 |
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S 37.3563 36.5083 77.2772
|
| 33 |
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S 37.1537 36.3846 77.2593
|
| 34 |
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S 37.1389 36.2848 77.1710
|
| 35 |
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S 37.2192 36.1605 77.1383
|
| 36 |
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S 37.2535 36.1369 77.0409
|
| 37 |
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S 37.3661 36.0672 76.9251
|
| 38 |
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S 37.6209 36.1223 76.8066
|
| 39 |
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S 37.7283 36.0350 76.8203
|
| 40 |
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S 37.7311 36.0467 77.0288
|
| 41 |
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S 37.5612 35.9691 77.2895
|
| 42 |
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S 37.4934 35.9210 77.4150
|
| 43 |
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S 37.5737 35.7618 77.5314
|
| 44 |
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S 37.6217 35.5579 77.5882
|
| 45 |
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S 37.5691 35.2002 77.5316
|
| 46 |
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S 37.5805 34.9415 77.5233
|
| 47 |
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S 37.5767 34.8435 77.6011
|
| 48 |
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S 37.6217 34.6916 77.6448
|
| 49 |
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S 37.6643 34.6437 77.5768
|
| 50 |
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S 37.8039 34.6463 77.4516
|
| 51 |
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S 37.9361 34.6154 77.3335
|
| 52 |
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S 38.1533 34.6273 77.3809
|
| 53 |
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S 38.4293 34.7143 77.5250
|
| 54 |
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S 38.6966 34.7833 77.4863
|
| 55 |
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S 38.8091 34.7509 77.4189
|
| 56 |
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S 38.8267 34.7490 77.3663
|
| 57 |
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S 38.8083 34.7134 77.4630
|
| 58 |
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S 38.9136 34.5880 77.4627
|
| 59 |
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S 39.0832 34.5485 77.3857
|
| 60 |
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S 39.1654 34.5270 77.3853
|
| 61 |
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S 39.1426 34.5318 77.4025
|
| 62 |
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S 39.1353 34.5516 77.3791
|
| 63 |
+
S 39.2266 34.6715 77.3822
|
| 64 |
+
S 39.4735 34.6243 77.3712
|
| 65 |
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S 39.4917 34.5970 77.4282
|
| 66 |
+
S 39.3895 34.5827 77.3970
|
| 67 |
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S 39.2403 34.6160 77.3799
|
| 68 |
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S 39.2003 34.6085 77.3289
|
| 69 |
+
S 39.2123 34.5674 77.3476
|
| 70 |
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S 39.1833 34.6056 77.3301
|
| 71 |
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S 39.2115 34.6575 77.3999
|
| 72 |
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S 39.3376 34.6822 77.3700
|
| 73 |
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S 39.3578 34.7340 77.3849
|
| 74 |
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S 39.4539 34.6841 77.3656
|
| 75 |
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S 39.4776 34.7488 77.3768
|
| 76 |
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S 39.4881 34.7985 77.4430
|
| 77 |
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S 39.6417 34.6678 77.4913
|
| 78 |
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S 39.7900 34.6194 77.4544
|
| 79 |
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S 39.9606 34.6949 77.3983
|
| 80 |
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S 39.9993 34.8049 77.2853
|
| 81 |
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S 40.0694 34.7610 77.0733
|
| 82 |
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S 40.1567 34.7194 77.0360
|
| 83 |
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S 40.3854 34.8419 77.1699
|
| 84 |
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S 40.5154 34.9559 77.3684
|
| 85 |
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S 40.6208 34.9916 77.4242
|
| 86 |
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S 40.8511 34.9163 77.5737
|
| 87 |
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S 40.7985 34.8182 77.8116
|
| 88 |
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S 40.6483 34.8763 78.0036
|
| 89 |
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S 40.6150 34.9589 78.1331
|
| 90 |
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S 40.7158 35.0496 78.3005
|
| 91 |
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S 40.6576 35.1646 78.5304
|
| 92 |
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S 40.4889 35.4212 78.6319
|
| 93 |
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S 40.3358 35.5284 78.6079
|
| 94 |
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S 40.1938 35.6843 78.5173
|
| 95 |
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S 39.9587 36.0049 78.4927
|
| 96 |
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S 39.7163 36.3179 78.3888
|
| 97 |
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S 39.4857 36.4214 78.1943
|
| 98 |
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S 39.2420 36.6279 78.1110
|
| 99 |
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S 39.0756 36.7638 78.2527
|
| 100 |
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S 38.9561 36.7182 78.3193
|
| 101 |
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S 38.9473 36.6721 78.4066
|
| 102 |
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S 39.0698 36.7001 78.4369
|
| 103 |
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S 39.2088 36.6632 78.3923
|
| 104 |
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S 39.3040 36.9365 78.3089
|
| 105 |
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S 39.1832 37.0129 78.2027
|
| 106 |
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S 39.1569 36.9075 78.1105
|
| 107 |
+
S 39.1983 36.7524 78.1564
|
| 108 |
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S 39.1670 36.7014 78.2593
|
| 109 |
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S 39.2812 36.7073 78.3438
|
| 110 |
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S 39.4406 36.6999 78.4000
|
| 111 |
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S 39.5646 36.6553 78.4743
|
| 112 |
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S 39.4716 36.7841 78.6247
|
| 113 |
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S 39.4146 36.8200 78.8144
|
| 114 |
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S 39.3826 36.8413 78.9409
|
| 115 |
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S 39.2870 36.7831 79.1719
|
| 116 |
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S 39.2438 36.7883 79.5410
|
| 117 |
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S 39.2584 36.6783 79.7925
|
| 118 |
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S 39.3413 36.5520 79.9822
|
| 119 |
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S 39.3829 36.4372 80.1473
|
| 120 |
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S 39.4849 36.2568 80.2409
|
| 121 |
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S 39.7686 36.2427 80.3752
|
| 122 |
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S 39.9512 36.1768 80.5893
|
| 123 |
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S 40.0075 36.2287 80.6875
|
| 124 |
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S 39.9617 36.3585 80.6729
|
| 125 |
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S 39.8651 36.5083 80.5919
|
| 126 |
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S 39.8974 36.5622 80.5726
|
| 127 |
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S 40.0688 36.5077 80.7541
|
| 128 |
+
S 40.0535 36.3500 81.1067
|
| 129 |
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S 40.1895 36.1352 81.4486
|
| 130 |
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S 40.2190 35.9396 81.8960
|
| 131 |
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S 40.0937 35.7878 82.0034
|
| 132 |
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S 40.0806 35.6161 81.9332
|
| 133 |
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S 40.1609 35.5913 81.9201
|
| 134 |
+
S 40.3612 35.5741 81.8537
|
| 135 |
+
S 40.4477 35.4345 81.7560
|
| 136 |
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S 40.4010 35.3811 81.6868
|
| 137 |
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S 40.3840 35.2866 81.7665
|
| 138 |
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S 40.4663 35.1840 81.9551
|
| 139 |
+
S 40.5917 35.2426 82.3310
|
| 140 |
+
S 40.7266 35.3551 82.6580
|
1uwf_ligand_native_613/MCpath22.xyz
ADDED
|
@@ -0,0 +1,51 @@
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|
| 1 |
+
49
|
| 2 |
+
49
|
| 3 |
+
S 37.6393 37.3027 75.7426
|
| 4 |
+
S 37.6448 37.3044 75.6822
|
| 5 |
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S 37.7563 37.3521 75.6959
|
| 6 |
+
S 37.7569 37.5112 75.7708
|
| 7 |
+
S 37.7140 37.6357 75.6851
|
| 8 |
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S 37.6222 37.5940 75.6080
|
| 9 |
+
S 37.5862 37.5277 75.4687
|
| 10 |
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S 37.5443 37.5173 75.3511
|
| 11 |
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S 37.5684 37.5051 75.3482
|
| 12 |
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S 37.4230 37.4021 75.3431
|
| 13 |
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S 37.3936 37.4292 75.4257
|
| 14 |
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S 37.5348 37.4748 75.4475
|
| 15 |
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S 37.6301 37.4540 75.5724
|
| 16 |
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S 37.6955 37.5098 75.6665
|
| 17 |
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S 37.7435 37.6032 75.8664
|
| 18 |
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S 37.7995 37.6329 76.1718
|
| 19 |
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S 37.7655 37.6016 76.4540
|
| 20 |
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S 37.7435 37.4587 76.4689
|
| 21 |
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S 37.7277 37.3892 76.4147
|
| 22 |
+
S 37.7692 37.3104 76.3829
|
| 23 |
+
S 37.7320 37.2400 76.4560
|
| 24 |
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S 37.6997 37.2141 76.5009
|
| 25 |
+
S 37.5945 37.1502 76.5275
|
| 26 |
+
S 37.6153 37.1391 76.6897
|
| 27 |
+
S 37.5550 37.0895 76.8084
|
| 28 |
+
S 37.5572 37.1259 76.9312
|
| 29 |
+
S 37.5742 37.0537 77.0335
|
| 30 |
+
S 37.6009 36.9309 77.0309
|
| 31 |
+
S 37.5599 36.7628 77.1004
|
| 32 |
+
S 37.4615 36.5327 77.1737
|
| 33 |
+
S 37.4934 36.5702 77.1797
|
| 34 |
+
S 37.5302 36.6287 77.1558
|
| 35 |
+
S 37.5925 36.5961 77.1086
|
| 36 |
+
S 37.6268 36.5321 77.1516
|
| 37 |
+
S 37.4632 36.4355 77.2140
|
| 38 |
+
S 37.3418 36.3510 77.3263
|
| 39 |
+
S 37.2557 36.2895 77.4203
|
| 40 |
+
S 37.2609 36.2449 77.4377
|
| 41 |
+
S 37.0903 36.1144 77.4771
|
| 42 |
+
S 37.0447 36.1893 77.5894
|
| 43 |
+
S 37.0496 36.3453 77.5338
|
| 44 |
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S 37.2421 36.4535 77.4376
|
| 45 |
+
S 37.3536 36.5502 77.4582
|
| 46 |
+
S 37.3988 36.4626 77.6759
|
| 47 |
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S 37.4832 36.3585 77.9726
|
| 48 |
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S 37.6467 36.3158 78.2337
|
| 49 |
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S 37.8080 36.1571 78.4883
|
| 50 |
+
S 37.7902 36.1479 78.5883
|
| 51 |
+
S 37.7668 36.1921 78.6735
|
1uwf_ligand_native_613/MCpath23.xyz
ADDED
|
@@ -0,0 +1,43 @@
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|
| 1 |
+
41
|
| 2 |
+
41
|
| 3 |
+
S 37.5406 37.4200 75.5750
|
| 4 |
+
S 37.4690 37.4631 75.6069
|
| 5 |
+
S 37.4121 37.4463 75.5372
|
| 6 |
+
S 37.4236 37.5149 75.4363
|
| 7 |
+
S 37.3544 37.5278 75.3662
|
| 8 |
+
S 37.3413 37.4729 75.3718
|
| 9 |
+
S 37.3811 37.4612 75.2921
|
| 10 |
+
S 37.5122 37.5011 75.3000
|
| 11 |
+
S 37.5891 37.5715 75.4185
|
| 12 |
+
S 37.4949 37.6489 75.4791
|
| 13 |
+
S 37.4566 37.7728 75.4187
|
| 14 |
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S 37.4698 37.7868 75.2807
|
| 15 |
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S 37.5440 37.7506 75.2165
|
| 16 |
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S 37.5802 37.7328 75.1768
|
| 17 |
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S 37.4885 37.6596 75.1957
|
| 18 |
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S 37.5766 37.5973 75.2518
|
| 19 |
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S 37.6402 37.4747 75.3625
|
| 20 |
+
S 37.6126 37.4380 75.4022
|
| 21 |
+
S 37.6319 37.4044 75.4933
|
| 22 |
+
S 37.6637 37.3914 75.6009
|
| 23 |
+
S 37.6722 37.4731 75.6077
|
| 24 |
+
S 37.5267 37.4151 75.5791
|
| 25 |
+
S 37.4882 37.3496 75.6649
|
| 26 |
+
S 37.5010 37.3369 75.9368
|
| 27 |
+
S 37.5557 37.4501 76.1390
|
| 28 |
+
S 37.5328 37.5161 76.2967
|
| 29 |
+
S 37.6143 37.5964 76.4917
|
| 30 |
+
S 37.5651 37.6639 76.7705
|
| 31 |
+
S 37.4750 37.7767 76.9422
|
| 32 |
+
S 37.2967 37.8990 76.9939
|
| 33 |
+
S 37.2716 37.6549 77.0858
|
| 34 |
+
S 37.4790 37.4329 77.1360
|
| 35 |
+
S 37.5845 37.3103 77.2360
|
| 36 |
+
S 37.5788 37.1736 77.3722
|
| 37 |
+
S 37.3845 37.1799 77.4277
|
| 38 |
+
S 37.0841 37.1470 77.4148
|
| 39 |
+
S 36.9984 37.1774 77.3595
|
| 40 |
+
S 37.0317 37.2588 77.3229
|
| 41 |
+
S 37.1725 37.3976 77.4200
|
| 42 |
+
S 37.3071 37.5481 77.5403
|
| 43 |
+
S 37.4676 37.7266 77.6581
|
1uwf_ligand_native_613/MCpath24.xyz
ADDED
|
@@ -0,0 +1,42 @@
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| 1 |
+
40
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| 2 |
+
40
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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S 37.4323 37.5705 75.7089
|
| 8 |
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S 37.4178 37.4879 75.6727
|
| 9 |
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S 37.4407 37.5444 75.6206
|
| 10 |
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S 37.4700 37.4921 75.4247
|
| 11 |
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S 37.4401 37.5979 75.3202
|
| 12 |
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S 37.4003 37.6166 75.3713
|
| 13 |
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S 37.3396 37.5120 75.4516
|
| 14 |
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S 37.3818 37.3509 75.4064
|
| 15 |
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S 37.3070 37.3456 75.3468
|
| 16 |
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S 37.2626 37.3920 75.2137
|
| 17 |
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S 37.3016 37.4064 75.1680
|
| 18 |
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S 37.2935 37.2986 75.2737
|
| 19 |
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S 37.3651 37.2311 75.3135
|
| 20 |
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S 37.4383 37.2080 75.3111
|
| 21 |
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S 37.4804 37.3053 75.4465
|
| 22 |
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S 37.5125 37.4678 75.6112
|
| 23 |
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S 37.5648 37.6819 75.7105
|
| 24 |
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S 37.4717 37.7105 76.0368
|
| 25 |
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S 37.4763 37.6088 76.4447
|
| 26 |
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S 37.5053 37.5310 76.6811
|
| 27 |
+
S 37.5749 37.4338 76.6091
|
| 28 |
+
S 37.5777 37.4236 76.6145
|
| 29 |
+
S 37.5893 37.4733 76.6397
|
| 30 |
+
S 37.4686 37.4910 76.5866
|
| 31 |
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S 37.3173 37.4549 76.5083
|
| 32 |
+
S 37.2350 37.4695 76.5890
|
| 33 |
+
S 37.3563 37.3540 76.6751
|
| 34 |
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|
| 35 |
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S 37.4237 37.2891 76.6736
|
| 36 |
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S 37.5453 37.2867 76.6403
|
| 37 |
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S 37.6406 37.4062 76.6398
|
| 38 |
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S 37.7122 37.3329 76.7621
|
| 39 |
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S 37.7059 37.3446 76.9432
|
| 40 |
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S 37.6093 37.3829 77.1036
|
| 41 |
+
S 37.5127 37.4103 77.2973
|
| 42 |
+
S 37.5659 37.4082 77.6045
|
1uwf_ligand_native_613/MCpath25.xyz
ADDED
|
@@ -0,0 +1,128 @@
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| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
+
S 37.4065 37.5201 75.2928
|
| 4 |
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S 37.4367 37.5405 75.3203
|
| 5 |
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S 37.4576 37.5624 75.4725
|
| 6 |
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S 37.4651 37.5755 75.5692
|
| 7 |
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S 37.4833 37.4803 75.5201
|
| 8 |
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S 37.5168 37.3947 75.4078
|
| 9 |
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S 37.5431 37.4201 75.2967
|
| 10 |
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S 37.4853 37.4763 75.2167
|
| 11 |
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S 37.4285 37.5506 75.2892
|
| 12 |
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S 37.4945 37.6900 75.2826
|
| 13 |
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S 37.4974 37.5813 75.2008
|
| 14 |
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S 37.5753 37.4907 75.1635
|
| 15 |
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S 37.4591 37.3489 75.2979
|
| 16 |
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S 37.3384 37.4565 75.4621
|
| 17 |
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S 37.4290 37.5139 75.5852
|
| 18 |
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S 37.5566 37.3984 75.6487
|
| 19 |
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S 37.6079 37.3550 75.8186
|
| 20 |
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S 37.5615 37.3370 76.1581
|
| 21 |
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S 37.5678 37.3396 76.3706
|
| 22 |
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S 37.5357 37.2909 76.6033
|
| 23 |
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S 37.5203 37.3385 76.7319
|
| 24 |
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S 37.5475 37.3345 76.8612
|
| 25 |
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S 37.6248 37.2360 76.8346
|
| 26 |
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S 37.7649 37.1087 76.7518
|
| 27 |
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S 37.8975 36.9946 76.6589
|
| 28 |
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|
| 29 |
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S 38.1618 36.8736 76.4176
|
| 30 |
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S 38.1408 36.9174 76.1676
|
| 31 |
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S 38.2092 36.9143 75.9245
|
| 32 |
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S 38.3246 36.8708 75.8465
|
| 33 |
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S 38.3695 36.6093 75.8217
|
| 34 |
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S 38.2505 36.3039 75.8196
|
| 35 |
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S 38.1253 36.1871 75.9979
|
| 36 |
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S 38.0357 36.1519 76.1830
|
| 37 |
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S 38.0745 36.1070 76.1631
|
| 38 |
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S 38.1183 36.1363 76.1660
|
| 39 |
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S 38.1678 36.1588 76.4299
|
| 40 |
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S 38.2885 36.2502 76.6185
|
| 41 |
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S 38.3029 36.1697 76.7535
|
| 42 |
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S 38.2307 36.1453 76.8652
|
| 43 |
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S 38.0669 36.0764 77.0846
|
| 44 |
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S 38.2018 36.1180 77.3655
|
| 45 |
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S 38.4424 36.0836 77.6838
|
| 46 |
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S 38.6118 36.1079 77.8472
|
| 47 |
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S 38.7262 36.2266 77.9872
|
| 48 |
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S 38.8490 36.2516 77.9883
|
| 49 |
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S 38.8979 36.2272 77.9691
|
| 50 |
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S 38.9600 36.3713 77.8553
|
| 51 |
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S 38.9143 36.4059 77.6022
|
| 52 |
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S 38.9073 36.4716 77.3991
|
| 53 |
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S 39.0613 36.5295 77.3547
|
| 54 |
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S 39.2551 36.5065 77.5251
|
| 55 |
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S 39.2965 36.3254 77.7617
|
| 56 |
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S 39.3080 36.0777 78.1578
|
| 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 38.6121 35.5697 78.9974
|
| 64 |
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S 38.5566 35.6647 78.8426
|
| 65 |
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S 38.5556 35.6426 78.8284
|
| 66 |
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S 38.4812 35.6180 78.9100
|
| 67 |
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S 38.3518 35.6484 79.0535
|
| 68 |
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S 38.2694 35.5522 79.2165
|
| 69 |
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S 38.1412 35.2771 79.3014
|
| 70 |
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S 38.1367 35.0561 79.4117
|
| 71 |
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|
| 72 |
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S 37.8469 34.8008 79.6322
|
| 73 |
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S 37.8083 34.6319 79.6893
|
| 74 |
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S 37.7901 34.5692 79.5521
|
| 75 |
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S 37.6372 34.5242 79.3986
|
| 76 |
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|
| 77 |
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|
| 78 |
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S 37.3344 34.0734 79.1768
|
| 79 |
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S 37.3404 34.0140 79.1617
|
| 80 |
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S 37.4054 33.9347 79.0172
|
| 81 |
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S 37.3414 33.9170 78.9548
|
| 82 |
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S 37.4033 34.0266 79.0167
|
| 83 |
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S 37.4131 34.0053 79.1012
|
| 84 |
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S 37.3281 33.9672 79.1972
|
| 85 |
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S 37.4231 33.7959 79.2757
|
| 86 |
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S 37.4487 33.6578 79.3296
|
| 87 |
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S 37.3845 33.7890 79.3084
|
| 88 |
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S 37.5118 33.9020 79.1844
|
| 89 |
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S 37.6436 33.8527 79.1126
|
| 90 |
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|
| 91 |
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|
| 92 |
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S 38.2146 33.3930 79.2753
|
| 93 |
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S 38.5012 33.3682 79.2659
|
| 94 |
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S 38.6953 33.2234 79.2397
|
| 95 |
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S 38.8677 33.1224 79.1864
|
| 96 |
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S 38.9358 33.2076 79.1291
|
| 97 |
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S 38.9384 33.3660 79.1669
|
| 98 |
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S 38.9374 33.5469 79.2650
|
| 99 |
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S 38.8552 33.6597 79.2456
|
| 100 |
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S 38.8833 33.7908 79.2522
|
| 101 |
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S 39.1085 33.8948 79.2104
|
| 102 |
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S 39.3744 33.9948 79.1090
|
| 103 |
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S 39.6477 34.1606 78.9760
|
| 104 |
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S 39.8104 34.3206 78.8737
|
| 105 |
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S 40.0220 34.5885 78.8203
|
| 106 |
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S 40.1681 34.7361 78.8190
|
| 107 |
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S 40.2199 34.6956 78.8656
|
| 108 |
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S 40.1051 34.6529 79.0232
|
| 109 |
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S 40.0638 34.6602 79.0744
|
| 110 |
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S 40.1157 34.5892 79.1478
|
| 111 |
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S 40.1565 34.4900 79.2193
|
| 112 |
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S 40.0667 34.4305 79.4039
|
| 113 |
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S 40.0039 34.5796 79.4937
|
| 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 |
+
S 38.1670 35.2547 81.5645
|
1uwf_ligand_native_613/MCpath26.xyz
ADDED
|
@@ -0,0 +1,111 @@
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|
| 1 |
+
109
|
| 2 |
+
109
|
| 3 |
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S 37.5711 37.7373 75.4034
|
| 4 |
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S 37.4495 37.7150 75.3906
|
| 5 |
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|
| 6 |
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|
| 7 |
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S 37.2695 37.7599 75.5560
|
| 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 37.9663 37.6241 76.0936
|
| 14 |
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S 37.9289 37.6044 76.3375
|
| 15 |
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S 37.9261 37.6769 76.4803
|
| 16 |
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S 38.0527 37.7030 76.5021
|
| 17 |
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S 38.3248 37.7068 76.5687
|
| 18 |
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S 38.6080 37.7221 76.5229
|
| 19 |
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S 38.7482 37.7650 76.4457
|
| 20 |
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S 38.8072 37.8009 76.2937
|
| 21 |
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S 38.8869 37.9152 76.1570
|
| 22 |
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S 38.8242 38.1530 76.0886
|
| 23 |
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S 38.6836 38.3123 76.1830
|
| 24 |
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S 38.5911 38.5465 76.3681
|
| 25 |
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S 38.6159 38.6487 76.4574
|
| 26 |
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S 38.6496 38.7973 76.3842
|
| 27 |
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S 38.6386 38.7275 76.0869
|
| 28 |
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S 38.4074 38.4956 75.8147
|
| 29 |
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S 38.3254 38.5732 75.7448
|
| 30 |
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S 38.2261 38.6406 75.9095
|
| 31 |
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S 38.1988 38.7039 76.0496
|
| 32 |
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S 38.1598 38.5736 76.0968
|
| 33 |
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S 38.2419 38.6234 76.1887
|
| 34 |
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S 38.2085 38.5106 76.3349
|
| 35 |
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S 38.2806 38.4085 76.4460
|
| 36 |
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S 38.4507 38.4219 76.4338
|
| 37 |
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S 38.6893 38.5271 76.4305
|
| 38 |
+
S 38.7142 38.6912 76.3919
|
| 39 |
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S 38.7267 38.7599 76.3201
|
| 40 |
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S 38.7251 38.8864 76.3361
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 38.4419 38.3235 77.3028
|
| 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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S 38.0113 38.0189 77.8701
|
| 62 |
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S 38.1243 38.0306 77.9205
|
| 63 |
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S 38.1279 37.9939 77.9241
|
| 64 |
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|
| 65 |
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|
| 66 |
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S 38.3144 37.5040 78.0023
|
| 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 37.1767 36.2496 77.9409
|
| 78 |
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|
| 79 |
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|
| 80 |
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S 37.0434 35.9962 77.9141
|
| 81 |
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S 37.2168 35.9258 77.9875
|
| 82 |
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S 37.2592 35.7087 78.0242
|
| 83 |
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S 37.2585 35.5206 78.1406
|
| 84 |
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S 37.4324 35.4641 78.2125
|
| 85 |
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S 37.5439 35.3541 78.3322
|
| 86 |
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S 37.5983 35.1329 78.4913
|
| 87 |
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S 37.6490 35.0419 78.6573
|
| 88 |
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S 37.6205 35.0899 78.8108
|
| 89 |
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S 37.4883 35.1396 78.9490
|
| 90 |
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S 37.2833 35.2484 79.0182
|
| 91 |
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S 37.1986 35.4125 79.0368
|
| 92 |
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S 37.2434 35.4934 79.0637
|
| 93 |
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S 37.1932 35.6287 79.1563
|
| 94 |
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S 37.1767 35.6544 79.3327
|
| 95 |
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S 37.2771 35.5644 79.5823
|
| 96 |
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S 37.3395 35.4142 79.7673
|
| 97 |
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S 37.3528 35.3927 79.9069
|
| 98 |
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S 37.4042 35.5357 80.0754
|
| 99 |
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S 37.5254 35.4783 80.2118
|
| 100 |
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S 37.6369 35.3250 80.2943
|
| 101 |
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S 37.7785 35.1667 80.4193
|
| 102 |
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S 37.8553 34.9628 80.5630
|
| 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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|
1uwf_ligand_native_613/MCpath27.xyz
ADDED
|
@@ -0,0 +1,72 @@
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|
| 1 |
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70
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70
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| 12 |
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| 13 |
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| 14 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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| 31 |
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|
| 32 |
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|
| 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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| 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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|
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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| 69 |
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| 70 |
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|
| 71 |
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|
| 72 |
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1uwf_ligand_native_613/MCpath28.xyz
ADDED
|
@@ -0,0 +1,157 @@
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| 1 |
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155
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| 2 |
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155
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| 21 |
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| 23 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 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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| 48 |
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| 63 |
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| 72 |
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| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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S 38.3904 35.4971 78.0320
|
| 89 |
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S 38.4878 35.4581 77.9360
|
| 90 |
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S 38.5218 35.4727 78.0969
|
| 91 |
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S 38.4922 35.5415 78.2321
|
| 92 |
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S 38.5593 35.5133 78.3250
|
| 93 |
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S 38.8010 35.4320 78.5529
|
| 94 |
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S 39.1110 35.4347 78.7305
|
| 95 |
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S 39.4085 35.4724 78.7327
|
| 96 |
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S 39.4655 35.5423 78.7603
|
| 97 |
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| 98 |
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S 39.4104 35.5423 78.4886
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| 99 |
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| 100 |
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|
| 101 |
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S 39.6002 35.5391 78.4996
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| 102 |
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S 39.7981 35.5575 78.5311
|
| 103 |
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S 39.8892 35.4879 78.4731
|
| 104 |
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S 39.8346 35.5169 78.4365
|
| 105 |
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S 39.8407 35.6501 78.4049
|
| 106 |
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S 39.9104 35.7682 78.3575
|
| 107 |
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S 39.9971 35.8477 78.1580
|
| 108 |
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S 40.1338 35.9993 78.0739
|
| 109 |
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S 40.1885 36.3006 78.0631
|
| 110 |
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S 40.1033 36.6244 77.9442
|
| 111 |
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S 40.0243 36.6674 77.8913
|
| 112 |
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S 40.0033 36.5425 77.8703
|
| 113 |
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S 40.1563 36.5774 77.8412
|
| 114 |
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S 40.2055 36.6239 77.9727
|
| 115 |
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S 40.1196 36.7201 78.1378
|
| 116 |
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S 40.0866 36.8188 78.2922
|
| 117 |
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S 40.1615 36.9046 78.3039
|
| 118 |
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|
| 119 |
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|
| 120 |
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S 40.0482 37.0480 78.0931
|
| 121 |
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S 40.0217 37.1134 78.0259
|
| 122 |
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S 40.0575 37.0759 77.8119
|
| 123 |
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S 40.1174 37.1341 77.6610
|
| 124 |
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S 40.1773 37.3173 77.6535
|
| 125 |
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S 40.1758 37.3862 77.8523
|
| 126 |
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S 40.1735 37.5304 78.0060
|
| 127 |
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S 40.1961 37.7594 78.1457
|
| 128 |
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S 40.2074 37.9397 78.1435
|
| 129 |
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S 40.2106 37.9749 78.2041
|
| 130 |
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S 40.1544 37.9807 78.2387
|
| 131 |
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S 40.1152 38.0495 78.2017
|
| 132 |
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S 40.0837 38.1198 78.1928
|
| 133 |
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S 40.0581 38.1667 78.2481
|
| 134 |
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S 40.1355 38.3196 78.2473
|
| 135 |
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S 40.2058 38.3687 78.3385
|
| 136 |
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S 40.1640 38.5731 78.5837
|
| 137 |
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S 40.1480 38.7507 78.6601
|
| 138 |
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S 40.2019 38.6869 78.6101
|
| 139 |
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S 40.3510 38.7422 78.5142
|
| 140 |
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S 40.5220 38.9301 78.5791
|
| 141 |
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S 40.4967 38.8997 78.6391
|
| 142 |
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S 40.4961 38.8611 78.5287
|
| 143 |
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S 40.5925 39.0835 78.4159
|
| 144 |
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S 40.5767 39.2835 78.2756
|
| 145 |
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S 40.4786 39.4775 78.2214
|
| 146 |
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S 40.2308 39.5561 78.1303
|
| 147 |
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S 40.0414 39.5164 78.0376
|
| 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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S 40.4019 39.8175 78.1724
|
| 157 |
+
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|
1uwf_ligand_native_613/MCpath29.xyz
ADDED
|
@@ -0,0 +1,43 @@
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| 1 |
+
41
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41
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| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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S 37.3354 37.1510 75.2175
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| 12 |
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|
| 13 |
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S 37.4254 37.2200 75.4819
|
| 14 |
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|
| 15 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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S 37.5924 37.6387 76.5266
|
| 26 |
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S 37.7435 37.7214 76.5601
|
| 27 |
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S 37.6858 37.6848 76.6184
|
| 28 |
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S 37.5922 37.6820 76.5461
|
| 29 |
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S 37.4783 37.6437 76.5225
|
| 30 |
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S 37.4305 37.6376 76.5330
|
| 31 |
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S 37.4468 37.5044 76.5095
|
| 32 |
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S 37.4424 37.3576 76.4352
|
| 33 |
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S 37.4229 37.2950 76.3436
|
| 34 |
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S 37.4429 37.3162 76.3486
|
| 35 |
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S 37.4286 37.5110 76.3790
|
| 36 |
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S 37.4821 37.6759 76.4730
|
| 37 |
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S 37.7182 37.7220 76.6705
|
| 38 |
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S 37.8684 37.6569 76.8897
|
| 39 |
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S 37.8633 37.5607 77.0873
|
| 40 |
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S 37.8784 37.4302 77.1427
|
| 41 |
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S 37.8312 37.4041 77.2066
|
| 42 |
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S 37.6199 37.4458 77.3705
|
| 43 |
+
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|
1uwf_ligand_native_613/MCpath3.xyz
ADDED
|
@@ -0,0 +1,98 @@
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| 1 |
+
96
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96
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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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S 38.7444 37.0753 78.8233
|
| 63 |
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S 38.6735 36.9736 78.7923
|
| 64 |
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|
| 65 |
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|
| 66 |
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S 38.5520 36.5528 78.5847
|
| 67 |
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S 38.5730 36.4019 78.7426
|
| 68 |
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S 38.5037 36.4288 78.9992
|
| 69 |
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S 38.3415 36.3730 79.1824
|
| 70 |
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S 38.2526 36.2201 79.3584
|
| 71 |
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S 38.3075 36.0266 79.5221
|
| 72 |
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S 38.3935 35.7539 79.4802
|
| 73 |
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S 38.6078 35.5005 79.3530
|
| 74 |
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S 38.6497 35.3000 79.2301
|
| 75 |
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S 38.6417 35.3109 79.1741
|
| 76 |
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S 38.6213 35.4312 79.0738
|
| 77 |
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S 38.4575 35.3709 78.8658
|
| 78 |
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S 38.4443 35.2523 78.7063
|
| 79 |
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S 38.4666 35.1949 78.6589
|
| 80 |
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S 38.5299 35.1576 78.7315
|
| 81 |
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S 38.5767 35.1968 78.8946
|
| 82 |
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S 38.6651 35.3245 79.0612
|
| 83 |
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S 38.6807 35.3647 79.2287
|
| 84 |
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S 38.7351 35.4222 79.3619
|
| 85 |
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S 38.8018 35.4671 79.5048
|
| 86 |
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|
| 87 |
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S 38.4092 35.3699 79.7811
|
| 88 |
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S 38.3454 35.5488 79.9712
|
| 89 |
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S 38.1774 35.5594 80.2056
|
| 90 |
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S 38.0834 35.4786 80.5835
|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
+
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|
1uwf_ligand_native_613/MCpath30.xyz
ADDED
|
@@ -0,0 +1,56 @@
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+
54
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+
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| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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S 37.5425 37.6175 75.5474
|
| 8 |
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S 37.5943 37.5431 75.6077
|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 37.3560 37.5963 75.5735
|
| 13 |
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S 37.3374 37.5761 75.4545
|
| 14 |
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S 37.3607 37.5814 75.3509
|
| 15 |
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S 37.3549 37.4991 75.3300
|
| 16 |
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|
| 17 |
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S 37.3455 37.6273 75.4357
|
| 18 |
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S 37.3181 37.6457 75.4404
|
| 19 |
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S 37.2326 37.6366 75.4615
|
| 20 |
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S 37.2537 37.7059 75.4999
|
| 21 |
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S 37.2631 37.6936 75.5972
|
| 22 |
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S 37.2296 37.7029 75.5780
|
| 23 |
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S 37.2614 37.6510 75.4635
|
| 24 |
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S 37.2914 37.6117 75.4947
|
| 25 |
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S 37.2741 37.5349 75.5233
|
| 26 |
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S 37.3675 37.5255 75.5200
|
| 27 |
+
S 37.2770 37.5884 75.5627
|
| 28 |
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S 37.1771 37.4891 75.6782
|
| 29 |
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S 37.2541 37.4665 76.0748
|
| 30 |
+
S 37.3656 37.5593 76.6273
|
| 31 |
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S 37.3107 37.4734 76.8837
|
| 32 |
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S 37.0806 37.3386 76.9463
|
| 33 |
+
S 36.9464 37.1940 76.9258
|
| 34 |
+
S 37.0571 37.1658 76.9746
|
| 35 |
+
S 37.1532 37.2324 76.9783
|
| 36 |
+
S 37.1997 37.2375 76.8109
|
| 37 |
+
S 37.0234 37.3871 76.8401
|
| 38 |
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S 36.8492 37.4192 77.0062
|
| 39 |
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S 36.7373 37.4331 77.0354
|
| 40 |
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S 36.6428 37.3707 77.0078
|
| 41 |
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S 36.5159 37.2390 76.8684
|
| 42 |
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S 36.2841 37.1046 76.7078
|
| 43 |
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S 36.1305 37.0606 76.5039
|
| 44 |
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S 36.0289 37.1051 76.3358
|
| 45 |
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S 35.8534 37.2771 76.4977
|
| 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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|
1uwf_ligand_native_613/MCpath31.xyz
ADDED
|
@@ -0,0 +1,142 @@
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| 1 |
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140
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| 2 |
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140
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| 3 |
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| 4 |
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| 5 |
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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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| 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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| 132 |
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| 134 |
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| 142 |
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|
1uwf_ligand_native_613/MCpath32.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
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73
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| 2 |
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73
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 37 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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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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| 63 |
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| 64 |
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| 65 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 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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|
1uwf_ligand_native_613/MCpath33.xyz
ADDED
|
@@ -0,0 +1,39 @@
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| 1 |
+
37
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| 2 |
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37
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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S 37.5413 37.5257 76.3589
|
| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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S 37.7408 37.7518 76.2076
|
| 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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|
1uwf_ligand_native_613/MCpath34.xyz
ADDED
|
@@ -0,0 +1,212 @@
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| 1 |
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210
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| 2 |
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210
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 48 |
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| 49 |
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| 50 |
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| 70 |
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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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| 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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| 210 |
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| 211 |
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| 212 |
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1uwf_ligand_native_613/MCpath35.xyz
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
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100
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| 2 |
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100
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| 19 |
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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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| 32 |
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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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1uwf_ligand_native_613/MCpath36.xyz
ADDED
|
@@ -0,0 +1,155 @@
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| 1 |
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153
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| 97 |
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S 39.4653 34.5123 78.3270
|
| 98 |
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S 39.5255 34.4428 78.2661
|
| 99 |
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S 39.5589 34.3896 78.2081
|
| 100 |
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S 39.5357 34.3929 78.1723
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| 101 |
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| 102 |
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|
| 103 |
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S 39.7219 34.2257 78.4077
|
| 104 |
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S 39.7212 34.1731 78.3835
|
| 105 |
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S 39.7130 34.3658 78.5609
|
| 106 |
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S 39.6370 34.4156 78.6938
|
| 107 |
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S 39.4637 34.4410 78.7756
|
| 108 |
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S 39.4551 34.5056 78.7691
|
| 109 |
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S 39.3834 34.5944 78.7640
|
| 110 |
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S 39.2501 34.5541 78.7920
|
| 111 |
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S 39.2395 34.5396 78.9620
|
| 112 |
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S 39.1730 34.5404 79.0988
|
| 113 |
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S 39.2124 34.5577 79.0716
|
| 114 |
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S 39.3580 34.6149 79.2388
|
| 115 |
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S 39.5135 34.6601 79.3602
|
| 116 |
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S 39.5479 34.7922 79.5183
|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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S 38.9438 35.3333 80.0207
|
| 121 |
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S 39.0394 35.3797 80.3031
|
| 122 |
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|
| 123 |
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S 39.2780 35.6927 81.0491
|
| 124 |
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S 39.2853 35.6557 81.3083
|
| 125 |
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S 39.3010 35.6173 81.4877
|
| 126 |
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S 39.4145 35.6617 81.5700
|
| 127 |
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S 39.6095 35.6331 81.5226
|
| 128 |
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S 39.8308 35.5913 81.4572
|
| 129 |
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S 39.9237 35.4284 81.3347
|
| 130 |
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S 39.8619 35.2133 81.2840
|
| 131 |
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S 39.7975 35.0483 81.3528
|
| 132 |
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S 39.7626 34.9028 81.4187
|
| 133 |
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S 39.7176 34.6336 81.3827
|
| 134 |
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S 39.6232 34.3718 81.3836
|
| 135 |
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S 39.6042 34.3289 81.4813
|
| 136 |
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S 39.7451 34.4210 81.5872
|
| 137 |
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S 39.7487 34.4586 81.7062
|
| 138 |
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S 39.6265 34.3865 81.7741
|
| 139 |
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S 39.5422 34.3188 81.7023
|
| 140 |
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S 39.4810 34.2559 81.6090
|
| 141 |
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S 39.5775 34.2812 81.5166
|
| 142 |
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S 39.6752 34.2752 81.6116
|
| 143 |
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S 39.7173 34.1706 81.6809
|
| 144 |
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S 39.7256 33.8885 81.6712
|
| 145 |
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S 39.8283 33.6130 81.7300
|
| 146 |
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S 39.9850 33.4700 81.8050
|
| 147 |
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S 40.1961 33.3978 81.9114
|
| 148 |
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S 40.4659 33.3852 82.1175
|
| 149 |
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S 40.7996 33.3573 82.3326
|
| 150 |
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S 41.0880 33.3402 82.4829
|
| 151 |
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|
| 152 |
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|
| 153 |
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|
| 154 |
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S 41.3790 32.7221 82.5078
|
| 155 |
+
S 41.2213 32.7774 82.5941
|
1uwf_ligand_native_613/MCpath37.xyz
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
83
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| 2 |
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83
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| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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S 37.6874 37.3008 76.4243
|
| 27 |
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S 37.6106 37.4818 76.5072
|
| 28 |
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S 37.5442 37.5708 76.5874
|
| 29 |
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|
| 30 |
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| 31 |
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|
| 32 |
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S 37.2788 37.3266 76.7279
|
| 33 |
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S 37.3643 37.3672 76.9141
|
| 34 |
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S 37.4342 37.4136 77.1757
|
| 35 |
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S 37.5592 37.3011 77.3622
|
| 36 |
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S 37.6066 37.0557 77.4145
|
| 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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S 39.3387 36.2859 78.2281
|
| 69 |
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S 39.5133 36.2094 78.1787
|
| 70 |
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S 39.6514 36.2435 78.1762
|
| 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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S 39.0746 36.3807 79.8132
|
| 85 |
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S 38.7353 36.3629 79.7700
|
1uwf_ligand_native_613/MCpath38.xyz
ADDED
|
@@ -0,0 +1,153 @@
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| 1 |
+
151
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| 2 |
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151
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| 3 |
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| 4 |
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| 13 |
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| 18 |
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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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| 37 |
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| 48 |
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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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| 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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S 39.3616 36.1432 78.4605
|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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S 39.2152 35.8879 77.5892
|
| 87 |
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S 39.0787 35.8782 77.2181
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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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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 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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| 123 |
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| 124 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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|
| 153 |
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|
1uwf_ligand_native_613/MCpath39.xyz
ADDED
|
@@ -0,0 +1,142 @@
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|
| 1 |
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140
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| 2 |
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140
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| 3 |
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| 28 |
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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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| 81 |
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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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| 127 |
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| 129 |
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| 130 |
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| 134 |
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| 135 |
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| 136 |
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| 142 |
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1uwf_ligand_native_613/MCpath4.xyz
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
+
66
|
| 2 |
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66
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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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| 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 37.7784 37.5146 76.2546
|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 37.7467 37.0785 76.4030
|
| 28 |
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S 37.7947 36.9965 76.3381
|
| 29 |
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S 37.8374 36.8707 76.3323
|
| 30 |
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S 37.7453 36.7761 76.2423
|
| 31 |
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S 37.6966 36.6651 76.0792
|
| 32 |
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S 37.7795 36.6648 76.0425
|
| 33 |
+
S 37.6876 36.6389 76.1137
|
| 34 |
+
S 37.5233 36.4880 76.1250
|
| 35 |
+
S 37.3894 36.4333 76.1190
|
| 36 |
+
S 37.3768 36.3647 76.1975
|
| 37 |
+
S 37.3971 36.1957 76.3125
|
| 38 |
+
S 37.3855 35.9846 76.5483
|
| 39 |
+
S 37.3548 35.9877 76.8170
|
| 40 |
+
S 37.3819 36.1910 76.8560
|
| 41 |
+
S 37.3755 36.4291 76.9828
|
| 42 |
+
S 37.2889 36.4763 77.1622
|
| 43 |
+
S 37.2618 36.3756 77.3796
|
| 44 |
+
S 37.3806 36.1235 77.6736
|
| 45 |
+
S 37.4452 35.9739 77.8404
|
| 46 |
+
S 37.4769 35.8894 77.8070
|
| 47 |
+
S 37.5279 35.9607 77.8026
|
| 48 |
+
S 37.6226 35.9833 77.7774
|
| 49 |
+
S 37.7882 36.0546 77.8765
|
| 50 |
+
S 37.8906 36.2689 77.9860
|
| 51 |
+
S 37.7914 36.3430 77.9500
|
| 52 |
+
S 37.6996 36.4467 77.8521
|
| 53 |
+
S 37.6826 36.4904 77.8796
|
| 54 |
+
S 37.5920 36.4796 77.8661
|
| 55 |
+
S 37.6229 36.4428 77.9536
|
| 56 |
+
S 37.6748 36.4379 77.9976
|
| 57 |
+
S 37.6662 36.4348 78.0746
|
| 58 |
+
S 37.8405 36.4555 78.0864
|
| 59 |
+
S 37.9291 36.4794 78.2186
|
| 60 |
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S 38.3034 36.4479 78.4744
|
| 61 |
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S 38.5992 36.5084 78.5430
|
| 62 |
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S 38.6597 36.4945 78.6654
|
| 63 |
+
S 38.5736 36.4426 78.7381
|
| 64 |
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S 38.4116 36.3973 78.8367
|
| 65 |
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S 38.3066 36.3151 78.9208
|
| 66 |
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S 38.2124 36.3377 79.0139
|
| 67 |
+
S 38.0664 36.2868 79.0478
|
| 68 |
+
S 37.9168 36.2064 79.0347
|
1uwf_ligand_native_613/MCpath40.xyz
ADDED
|
@@ -0,0 +1,118 @@
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| 1 |
+
116
|
| 2 |
+
116
|
| 3 |
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S 37.4063 37.7399 75.3569
|
| 4 |
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S 37.3936 37.7251 75.4743
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| 5 |
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S 37.3314 37.7210 75.4539
|
| 6 |
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S 37.3591 37.7789 75.3650
|
| 7 |
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S 37.4107 37.7644 75.3486
|
| 8 |
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S 37.4548 37.7379 75.4564
|
| 9 |
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S 37.3641 37.6709 75.4641
|
| 10 |
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S 37.3537 37.6250 75.4090
|
| 11 |
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S 37.3525 37.6309 75.3570
|
| 12 |
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S 37.2932 37.6395 75.2966
|
| 13 |
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S 37.2909 37.7659 75.4126
|
| 14 |
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S 37.3686 37.9324 75.4974
|
| 15 |
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S 37.4365 38.0355 75.4701
|
| 16 |
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S 37.4589 38.2522 75.5220
|
| 17 |
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S 37.3706 38.3750 75.6832
|
| 18 |
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S 37.4316 38.5037 75.8339
|
| 19 |
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S 37.4798 38.4501 76.0710
|
| 20 |
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S 37.5852 38.3508 76.2534
|
| 21 |
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S 37.7219 38.2055 76.3593
|
| 22 |
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S 37.7859 38.1851 76.2688
|
| 23 |
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S 37.6342 38.3122 76.2859
|
| 24 |
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S 37.6052 38.5611 76.3072
|
| 25 |
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S 37.4983 38.5169 76.2880
|
| 26 |
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S 37.3519 38.4005 76.2953
|
| 27 |
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S 37.2309 38.2771 76.3650
|
| 28 |
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S 37.2311 38.2660 76.5079
|
| 29 |
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S 37.3049 38.3443 76.5399
|
| 30 |
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S 37.3388 38.3412 76.5575
|
| 31 |
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S 37.4170 38.3219 76.3965
|
| 32 |
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S 37.4915 38.4932 76.3209
|
| 33 |
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S 37.4669 38.7343 76.3795
|
| 34 |
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S 37.4664 38.8245 76.5258
|
| 35 |
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S 37.6856 38.8237 76.4980
|
| 36 |
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S 37.8500 38.6806 76.5012
|
| 37 |
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S 38.0121 38.6514 76.4304
|
| 38 |
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S 38.3842 38.5050 76.1761
|
| 39 |
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S 38.7430 38.3787 75.9787
|
| 40 |
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S 38.9206 38.2120 76.1396
|
| 41 |
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S 38.9502 38.1745 76.2441
|
| 42 |
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S 38.8838 38.0445 76.2463
|
| 43 |
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S 38.8961 38.0791 76.1543
|
| 44 |
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S 38.9079 38.3001 76.0139
|
| 45 |
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S 38.8599 38.3353 75.9694
|
| 46 |
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S 38.9199 38.3529 76.0972
|
| 47 |
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S 39.1105 38.3953 76.2573
|
| 48 |
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S 39.3197 38.3845 76.4130
|
| 49 |
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S 39.4587 38.4298 76.5460
|
| 50 |
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|
| 51 |
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| 52 |
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|
| 53 |
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S 39.5982 38.2863 76.9475
|
| 54 |
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|
| 55 |
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|
| 56 |
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S 39.5661 38.2518 77.5925
|
| 57 |
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S 39.5691 38.2104 77.8290
|
| 58 |
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S 39.4708 38.1607 77.8536
|
| 59 |
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S 39.3625 38.1547 77.7549
|
| 60 |
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S 39.3215 38.1163 77.6355
|
| 61 |
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|
| 62 |
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S 39.3618 38.1230 77.6112
|
| 63 |
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S 39.3782 37.9324 77.7026
|
| 64 |
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S 39.2765 37.9661 77.7646
|
| 65 |
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S 39.2756 38.0300 77.8250
|
| 66 |
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S 39.2162 37.9618 77.9121
|
| 67 |
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S 39.3181 37.7452 77.8937
|
| 68 |
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S 39.5032 37.6228 77.9053
|
| 69 |
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S 39.5769 37.4950 78.1242
|
| 70 |
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S 39.6375 37.3906 78.3556
|
| 71 |
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S 39.6428 37.2375 78.4962
|
| 72 |
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S 39.6949 37.0659 78.5756
|
| 73 |
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S 39.5796 36.8138 78.5318
|
| 74 |
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S 39.5753 36.5637 78.3772
|
| 75 |
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S 39.5128 36.4481 78.3463
|
| 76 |
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S 39.4163 36.3178 78.4108
|
| 77 |
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S 39.3522 36.1829 78.4471
|
| 78 |
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S 39.2492 36.1460 78.3306
|
| 79 |
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S 39.1552 36.0982 78.1700
|
| 80 |
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S 39.1281 36.0812 78.0930
|
| 81 |
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S 39.2711 36.0693 78.0968
|
| 82 |
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S 39.2162 35.9690 78.1696
|
| 83 |
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S 39.1882 35.9140 78.1766
|
| 84 |
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S 38.9860 35.8471 78.1844
|
| 85 |
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S 38.7014 35.7874 78.1220
|
| 86 |
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S 38.5030 35.7080 77.9996
|
| 87 |
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S 38.3204 35.6827 77.9364
|
| 88 |
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S 38.2646 35.6059 77.7293
|
| 89 |
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S 38.2962 35.6462 77.6194
|
| 90 |
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S 38.2603 35.6605 77.4846
|
| 91 |
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S 38.2258 35.7420 77.3011
|
| 92 |
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S 38.2938 35.8505 77.1080
|
| 93 |
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S 38.3458 36.0337 76.9047
|
| 94 |
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S 38.1493 36.2804 76.9463
|
| 95 |
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S 37.8334 36.6355 76.8210
|
| 96 |
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S 37.7609 36.8173 76.9086
|
| 97 |
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S 37.6605 36.9404 77.0360
|
| 98 |
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S 37.6047 36.8623 77.2291
|
| 99 |
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S 37.4900 36.8791 77.3387
|
| 100 |
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S 37.4253 36.8293 77.4227
|
| 101 |
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S 37.2522 36.8171 77.5488
|
| 102 |
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S 37.0307 36.8239 77.6082
|
| 103 |
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S 36.7770 36.8055 77.4886
|
| 104 |
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S 36.6785 36.6629 77.4165
|
| 105 |
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S 36.5694 36.5314 77.2854
|
| 106 |
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S 36.5178 36.6658 77.0881
|
| 107 |
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S 36.5054 36.8539 76.9692
|
| 108 |
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S 36.4964 36.9397 76.9158
|
| 109 |
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S 36.4897 36.9320 76.8731
|
| 110 |
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S 36.3792 36.7758 77.0169
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| 111 |
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|
| 112 |
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S 36.2197 36.6579 77.3131
|
| 113 |
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S 36.2303 36.6256 77.4701
|
| 114 |
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S 36.2167 36.5777 77.5311
|
| 115 |
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S 36.2335 36.7691 77.4627
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| 116 |
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S 36.1306 36.9195 77.3568
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| 117 |
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S 35.9922 36.9032 77.3281
|
| 118 |
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S 35.7999 36.7599 77.2549
|
1uwf_ligand_native_613/MCpath41.xyz
ADDED
|
@@ -0,0 +1,44 @@
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| 1 |
+
42
|
| 2 |
+
42
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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S 37.5052 37.4321 75.4834
|
| 9 |
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S 37.4344 37.3620 75.5228
|
| 10 |
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S 37.4725 37.3479 75.5386
|
| 11 |
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S 37.3971 37.3117 75.4726
|
| 12 |
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S 37.4724 37.1875 75.6117
|
| 13 |
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S 37.5333 37.1984 75.6571
|
| 14 |
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S 37.5748 37.2437 75.8750
|
| 15 |
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S 37.6578 37.3438 76.1937
|
| 16 |
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S 37.6440 37.4080 76.2705
|
| 17 |
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|
| 18 |
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S 37.4114 37.5965 76.4483
|
| 19 |
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|
| 20 |
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S 37.6776 37.8255 76.2246
|
| 21 |
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S 37.6640 37.9245 76.1070
|
| 22 |
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S 37.6972 37.8690 75.9641
|
| 23 |
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S 37.7580 37.7171 75.9834
|
| 24 |
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S 37.7436 37.5042 76.0058
|
| 25 |
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|
| 26 |
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S 37.6346 37.4934 76.3071
|
| 27 |
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S 37.5469 37.5315 76.3440
|
| 28 |
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S 37.5993 37.5005 76.3965
|
| 29 |
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S 37.4909 37.4609 76.4626
|
| 30 |
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S 37.4420 37.4743 76.4106
|
| 31 |
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|
| 32 |
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S 37.6076 37.4125 76.4603
|
| 33 |
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S 37.6611 37.3983 76.5290
|
| 34 |
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S 37.6975 37.2876 76.6624
|
| 35 |
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|
| 36 |
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S 37.6308 37.4522 76.8033
|
| 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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1uwf_ligand_native_613/MCpath42.xyz
ADDED
|
@@ -0,0 +1,139 @@
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| 1 |
+
137
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| 2 |
+
137
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| 3 |
+
S 37.6201 37.7334 75.8449
|
| 4 |
+
S 37.5254 37.7959 75.8602
|
| 5 |
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S 37.4951 37.8826 75.9216
|
| 6 |
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S 37.5500 37.8271 75.8932
|
| 7 |
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S 37.5759 37.7194 75.8553
|
| 8 |
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S 37.6149 37.6744 75.8671
|
| 9 |
+
S 37.5525 37.6278 75.9428
|
| 10 |
+
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| 28 |
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| 30 |
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| 115 |
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| 119 |
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1uwf_ligand_native_613/MCpath43.xyz
ADDED
|
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36
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36
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| 37 |
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|
| 38 |
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1uwf_ligand_native_613/MCpath44.xyz
ADDED
|
@@ -0,0 +1,134 @@
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| 1 |
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132
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| 48 |
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| 86 |
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|
| 87 |
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S 38.2515 35.6809 79.0900
|
| 88 |
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S 38.0799 35.8264 79.1716
|
| 89 |
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S 37.9379 35.8753 79.3656
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| 90 |
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S 37.8268 35.9171 79.5002
|
| 91 |
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S 37.6756 35.8615 79.5599
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| 92 |
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S 37.5097 35.7612 79.6975
|
| 93 |
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S 37.5267 35.6987 79.7689
|
| 94 |
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S 37.5387 35.7042 79.8261
|
| 95 |
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S 37.6159 35.6184 79.7428
|
| 96 |
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S 37.7147 35.5272 79.7169
|
| 97 |
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S 37.9076 35.3570 79.7523
|
| 98 |
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S 38.1516 35.2247 79.8274
|
| 99 |
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S 38.3456 35.1822 79.9321
|
| 100 |
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S 38.4762 35.0364 80.0356
|
| 101 |
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S 38.5407 34.9158 80.0978
|
| 102 |
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S 38.6152 34.9712 80.2720
|
| 103 |
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S 38.6079 34.9584 80.3054
|
| 104 |
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S 38.5106 34.8347 80.3756
|
| 105 |
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S 38.4652 34.6597 80.5116
|
| 106 |
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S 38.4077 34.5421 80.7115
|
| 107 |
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S 38.2502 34.4479 80.8669
|
| 108 |
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S 38.0579 34.4309 81.0921
|
| 109 |
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S 37.9388 34.4605 81.3189
|
| 110 |
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S 37.7763 34.5821 81.4799
|
| 111 |
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S 37.6671 34.6011 81.6039
|
| 112 |
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S 37.5856 34.6249 81.6378
|
| 113 |
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S 37.4223 34.5787 81.5110
|
| 114 |
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S 37.2228 34.4923 81.2976
|
| 115 |
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S 36.9713 34.2596 81.1135
|
| 116 |
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S 36.8272 34.1868 81.0259
|
| 117 |
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S 36.6658 34.3240 81.0966
|
| 118 |
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S 36.5236 34.3181 81.1332
|
| 119 |
+
S 36.3297 34.3915 81.1468
|
| 120 |
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S 36.0723 34.4569 81.2593
|
| 121 |
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S 35.9118 34.4484 81.4773
|
| 122 |
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S 35.8060 34.4101 81.6872
|
| 123 |
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S 35.5986 34.4775 81.7954
|
| 124 |
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S 35.4448 34.5851 81.8638
|
| 125 |
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S 35.2850 34.5793 81.9699
|
| 126 |
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S 35.2530 34.6178 82.1891
|
| 127 |
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S 35.1917 34.7758 82.3485
|
| 128 |
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S 35.1334 34.8366 82.3214
|
| 129 |
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S 35.0796 34.7944 82.2990
|
| 130 |
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S 35.0120 34.8252 82.3242
|
| 131 |
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S 34.7795 34.7746 82.2956
|
| 132 |
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S 34.5487 34.8259 82.2756
|
| 133 |
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S 34.2485 34.9910 82.2928
|
| 134 |
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|
1uwf_ligand_native_613/MCpath45.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
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| 2 |
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50
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| 14 |
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| 15 |
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S 37.2079 37.3362 75.7784
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| 16 |
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S 37.2303 37.3957 75.8470
|
| 17 |
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S 37.3484 37.2281 75.9158
|
| 18 |
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S 37.4116 37.0535 76.0837
|
| 19 |
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S 37.4651 37.0046 76.2331
|
| 20 |
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S 37.5229 36.9319 76.2986
|
| 21 |
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S 37.5816 36.7858 76.3510
|
| 22 |
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S 37.5054 36.6235 76.4340
|
| 23 |
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S 37.4792 36.4912 76.2922
|
| 24 |
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S 37.4627 36.3880 76.0492
|
| 25 |
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S 37.5498 36.5564 76.1061
|
| 26 |
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S 37.6243 36.6613 76.2752
|
| 27 |
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S 37.6114 36.6914 76.3205
|
| 28 |
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S 37.6068 36.6717 76.2664
|
| 29 |
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S 37.5808 36.6277 76.2994
|
| 30 |
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S 37.4465 36.6781 76.2866
|
| 31 |
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S 37.3164 36.5943 76.2971
|
| 32 |
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S 37.2484 36.5980 76.3603
|
| 33 |
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S 37.2700 36.5702 76.4783
|
| 34 |
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S 37.2976 36.5200 76.6212
|
| 35 |
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S 37.3690 36.5780 76.7015
|
| 36 |
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S 37.4710 36.7205 76.7313
|
| 37 |
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S 37.4770 36.8024 76.8694
|
| 38 |
+
S 37.5260 36.8904 77.0501
|
| 39 |
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S 37.6284 36.9443 77.3080
|
| 40 |
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S 37.6008 36.8712 77.5689
|
| 41 |
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S 37.5677 36.9142 77.7186
|
| 42 |
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S 37.6091 36.9070 77.7274
|
| 43 |
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S 37.6204 36.8611 77.6970
|
| 44 |
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S 37.6380 36.8826 77.7931
|
| 45 |
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S 37.6377 36.8303 77.8758
|
| 46 |
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S 37.6292 36.6915 77.8584
|
| 47 |
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S 37.5994 36.7072 77.8678
|
| 48 |
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S 37.5447 36.6749 77.9912
|
| 49 |
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S 37.4745 36.5914 78.0703
|
| 50 |
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|
| 51 |
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S 37.3743 36.5755 78.4951
|
| 52 |
+
S 37.3506 36.4478 78.6439
|
1uwf_ligand_native_613/MCpath46.xyz
ADDED
|
@@ -0,0 +1,91 @@
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| 1 |
+
89
|
| 2 |
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89
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| 3 |
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| 8 |
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| 13 |
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| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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|
| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 39.2725 36.8422 77.8316
|
| 65 |
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S 39.2791 36.8988 77.8112
|
| 66 |
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|
| 67 |
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|
| 68 |
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S 39.1833 36.8339 78.2272
|
| 69 |
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|
| 70 |
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|
| 71 |
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S 39.3466 36.8301 78.5911
|
| 72 |
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S 39.4330 36.9124 78.4476
|
| 73 |
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S 39.4806 36.9055 78.3667
|
| 74 |
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S 39.5213 36.8565 78.2383
|
| 75 |
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S 39.4809 36.7788 78.1473
|
| 76 |
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S 39.3944 36.7395 78.3356
|
| 77 |
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S 39.3196 36.7008 78.5199
|
| 78 |
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S 39.4480 36.5358 78.5762
|
| 79 |
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S 39.5092 36.5473 78.5934
|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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S 38.9513 36.1496 80.4551
|
| 88 |
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S 38.9507 36.2623 80.4833
|
| 89 |
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|
| 90 |
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|
| 91 |
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|
1uwf_ligand_native_613/MCpath47.xyz
ADDED
|
@@ -0,0 +1,43 @@
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| 1 |
+
41
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| 2 |
+
41
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| 3 |
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|
| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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S 37.4323 37.7363 75.7987
|
| 9 |
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S 37.4367 37.7609 75.8134
|
| 10 |
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|
| 11 |
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S 37.2109 37.6161 75.7479
|
| 12 |
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S 37.1126 37.6051 75.7443
|
| 13 |
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S 37.0641 37.8105 75.9105
|
| 14 |
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S 37.0622 37.7704 75.9742
|
| 15 |
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S 37.2296 37.7308 76.0132
|
| 16 |
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|
| 17 |
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S 37.5297 37.3658 76.1786
|
| 18 |
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S 37.5345 37.2126 76.1669
|
| 19 |
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|
| 20 |
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S 37.4753 37.2111 76.4509
|
| 21 |
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S 37.5507 37.2340 76.6813
|
| 22 |
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S 37.6899 37.2068 76.8152
|
| 23 |
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S 37.7359 37.3082 76.8189
|
| 24 |
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S 37.6123 37.3920 76.8449
|
| 25 |
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S 37.4495 37.5134 76.7225
|
| 26 |
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S 37.3278 37.6895 76.5273
|
| 27 |
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S 37.2836 37.6078 76.4217
|
| 28 |
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S 37.3642 37.5065 76.3350
|
| 29 |
+
S 37.5691 37.5229 76.3392
|
| 30 |
+
S 37.7349 37.5968 76.4124
|
| 31 |
+
S 37.8177 37.6607 76.5258
|
| 32 |
+
S 37.7945 37.4905 76.5358
|
| 33 |
+
S 37.8061 37.4082 76.5170
|
| 34 |
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S 37.9017 37.4062 76.5166
|
| 35 |
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S 37.8564 37.3770 76.5030
|
| 36 |
+
S 37.7311 37.4016 76.5300
|
| 37 |
+
S 37.6190 37.4900 76.5970
|
| 38 |
+
S 37.5067 37.3071 76.6396
|
| 39 |
+
S 37.3645 37.3154 76.6531
|
| 40 |
+
S 37.2813 37.3625 76.8799
|
| 41 |
+
S 37.3579 37.4328 77.1041
|
| 42 |
+
S 37.5268 37.4893 77.4294
|
| 43 |
+
S 37.5776 37.5086 77.7331
|
1uwf_ligand_native_613/MCpath48.xyz
ADDED
|
@@ -0,0 +1,105 @@
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|
| 1 |
+
103
|
| 2 |
+
103
|
| 3 |
+
S 37.6773 37.4330 75.5207
|
| 4 |
+
S 37.6212 37.4274 75.5306
|
| 5 |
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S 37.6132 37.4628 75.4869
|
| 6 |
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S 37.6387 37.5017 75.4928
|
| 7 |
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S 37.5457 37.6292 75.5664
|
| 8 |
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S 37.5099 37.7050 75.5584
|
| 9 |
+
S 37.5270 37.7229 75.5728
|
| 10 |
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S 37.5505 37.7921 75.5325
|
| 11 |
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S 37.5279 37.8580 75.4701
|
| 12 |
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S 37.4697 37.8048 75.3466
|
| 13 |
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S 37.4320 37.7680 75.2829
|
| 14 |
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S 37.3399 37.7113 75.3558
|
| 15 |
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S 37.3701 37.5804 75.4739
|
| 16 |
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S 37.3467 37.5559 75.4800
|
| 17 |
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S 37.3529 37.5167 75.4221
|
| 18 |
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S 37.2411 37.5779 75.4820
|
| 19 |
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S 37.2510 37.7638 75.5987
|
| 20 |
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S 37.2707 37.8556 75.5831
|
| 21 |
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S 37.2862 37.7277 75.4855
|
| 22 |
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S 37.2622 37.5224 75.4976
|
| 23 |
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S 37.2263 37.2819 75.5560
|
| 24 |
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S 37.2196 37.1851 75.6408
|
| 25 |
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S 37.3286 37.2179 75.8137
|
| 26 |
+
S 37.3960 37.1774 76.2047
|
| 27 |
+
S 37.5199 37.3034 76.5688
|
| 28 |
+
S 37.7223 37.3906 76.8224
|
| 29 |
+
S 37.7934 37.4774 76.7906
|
| 30 |
+
S 37.6837 37.4815 76.6891
|
| 31 |
+
S 37.7164 37.6787 76.6618
|
| 32 |
+
S 37.7393 37.7219 76.6670
|
| 33 |
+
S 37.7498 37.6963 76.6030
|
| 34 |
+
S 37.5810 37.5734 76.5805
|
| 35 |
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S 37.5480 37.4436 76.5160
|
| 36 |
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S 37.7272 37.3998 76.5637
|
| 37 |
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S 37.7956 37.4467 76.6825
|
| 38 |
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S 37.7329 37.3971 76.6927
|
| 39 |
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S 37.7680 37.4681 76.8818
|
| 40 |
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S 37.7715 37.3799 77.0515
|
| 41 |
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S 37.8889 37.2160 77.1542
|
| 42 |
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S 38.0609 37.0273 77.1179
|
| 43 |
+
S 38.3323 36.8758 76.9841
|
| 44 |
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S 38.5441 36.7219 76.7916
|
| 45 |
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S 38.6621 36.7820 76.7757
|
| 46 |
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S 38.6759 36.7729 76.8043
|
| 47 |
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S 38.6992 36.6828 76.8434
|
| 48 |
+
S 38.6252 36.6412 76.9884
|
| 49 |
+
S 38.5230 36.5703 77.1525
|
| 50 |
+
S 38.6571 36.5603 77.1967
|
| 51 |
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S 38.6688 36.5461 77.2306
|
| 52 |
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S 38.7745 36.5250 77.3029
|
| 53 |
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S 38.9401 36.4089 77.3914
|
| 54 |
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S 38.9786 36.3282 77.4065
|
| 55 |
+
S 39.0911 36.3078 77.3615
|
| 56 |
+
S 39.1995 36.3793 77.3080
|
| 57 |
+
S 39.3392 36.5046 77.1857
|
| 58 |
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S 39.3649 36.7117 77.0730
|
| 59 |
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S 39.3584 36.8014 77.1137
|
| 60 |
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S 39.3547 36.9674 77.2460
|
| 61 |
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S 39.3538 37.1020 77.3360
|
| 62 |
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S 39.4202 37.3746 77.3252
|
| 63 |
+
S 39.3980 37.7752 77.2404
|
| 64 |
+
S 39.4823 37.9977 77.2642
|
| 65 |
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S 39.5009 38.0296 77.2272
|
| 66 |
+
S 39.4109 38.0387 77.1814
|
| 67 |
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S 39.3272 38.0921 77.0890
|
| 68 |
+
S 39.2711 38.0860 77.0282
|
| 69 |
+
S 39.2326 38.1494 76.9745
|
| 70 |
+
S 39.2694 38.0662 77.0377
|
| 71 |
+
S 39.4044 38.0675 77.0231
|
| 72 |
+
S 39.4457 38.1605 77.0644
|
| 73 |
+
S 39.3194 38.3398 77.2269
|
| 74 |
+
S 39.3116 38.3546 77.3959
|
| 75 |
+
S 39.2609 38.2496 77.5307
|
| 76 |
+
S 39.2577 38.2177 77.6545
|
| 77 |
+
S 39.2463 38.2091 77.6768
|
| 78 |
+
S 39.2792 38.1539 77.7159
|
| 79 |
+
S 39.3673 38.0843 77.8524
|
| 80 |
+
S 39.4531 38.0993 78.1032
|
| 81 |
+
S 39.3498 38.0876 78.2973
|
| 82 |
+
S 39.2581 38.2329 78.2923
|
| 83 |
+
S 39.2110 38.2631 78.3978
|
| 84 |
+
S 39.2934 38.4427 78.4749
|
| 85 |
+
S 39.1868 38.5647 78.4819
|
| 86 |
+
S 39.0406 38.6303 78.5497
|
| 87 |
+
S 38.9887 38.7502 78.6295
|
| 88 |
+
S 38.9621 38.6034 78.6313
|
| 89 |
+
S 39.0527 38.4261 78.6037
|
| 90 |
+
S 39.0805 38.4056 78.4948
|
| 91 |
+
S 38.9943 38.3134 78.2734
|
| 92 |
+
S 39.0579 38.3515 78.1726
|
| 93 |
+
S 39.1362 38.3755 78.2037
|
| 94 |
+
S 39.2289 38.2331 78.2424
|
| 95 |
+
S 39.3281 38.1423 78.2773
|
| 96 |
+
S 39.4356 38.1579 78.3149
|
| 97 |
+
S 39.4544 38.2577 78.2466
|
| 98 |
+
S 39.4981 38.2313 78.2655
|
| 99 |
+
S 39.4237 38.2145 78.4013
|
| 100 |
+
S 39.3661 38.2186 78.5719
|
| 101 |
+
S 39.3616 38.2345 78.7286
|
| 102 |
+
S 39.3556 38.1523 79.0011
|
| 103 |
+
S 39.4367 38.0249 79.3027
|
| 104 |
+
S 39.5279 37.8262 79.5111
|
| 105 |
+
S 39.5414 37.4732 79.7354
|
1uwf_ligand_native_613/MCpath49.xyz
ADDED
|
@@ -0,0 +1,38 @@
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|
| 1 |
+
36
|
| 2 |
+
36
|
| 3 |
+
S 37.6689 37.6518 75.4860
|
| 4 |
+
S 37.6729 37.6757 75.4201
|
| 5 |
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S 37.6024 37.6399 75.5243
|
| 6 |
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S 37.5155 37.7073 75.6987
|
| 7 |
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S 37.5134 37.7233 75.8662
|
| 8 |
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S 37.4562 37.6876 75.8819
|
| 9 |
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S 37.3379 37.7031 75.8869
|
| 10 |
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S 37.3592 37.7297 75.7847
|
| 11 |
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S 37.3468 37.6174 75.7733
|
| 12 |
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S 37.3668 37.6220 75.8483
|
| 13 |
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S 37.4046 37.5660 75.8158
|
| 14 |
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S 37.4800 37.5519 75.8604
|
| 15 |
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S 37.5618 37.6122 75.9006
|
| 16 |
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S 37.5481 37.5647 75.9645
|
| 17 |
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S 37.5483 37.5539 76.0032
|
| 18 |
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S 37.5648 37.5576 75.9836
|
| 19 |
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S 37.5983 37.5677 75.9842
|
| 20 |
+
S 37.4845 37.5872 76.0658
|
| 21 |
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S 37.4676 37.4866 76.2917
|
| 22 |
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S 37.5557 37.4480 76.5087
|
| 23 |
+
S 37.5637 37.4216 76.6871
|
| 24 |
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S 37.6155 37.4199 76.7278
|
| 25 |
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S 37.6057 37.4802 76.7638
|
| 26 |
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S 37.5595 37.5269 76.7538
|
| 27 |
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S 37.5554 37.5622 76.8294
|
| 28 |
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S 37.5645 37.5629 76.9546
|
| 29 |
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S 37.6074 37.5548 76.9846
|
| 30 |
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S 37.5123 37.4178 77.0312
|
| 31 |
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S 37.4727 37.3103 77.1875
|
| 32 |
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S 37.5826 37.2780 77.3377
|
| 33 |
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S 37.5832 37.2837 77.5798
|
| 34 |
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S 37.3867 37.2477 77.6810
|
| 35 |
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S 37.3595 37.1464 77.4968
|
| 36 |
+
S 37.2985 37.1272 77.4558
|
| 37 |
+
S 37.2730 37.0903 77.5564
|
| 38 |
+
S 37.2733 37.1543 77.7584
|
1uwf_ligand_native_613/MCpath5.xyz
ADDED
|
@@ -0,0 +1,45 @@
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|
| 1 |
+
43
|
| 2 |
+
43
|
| 3 |
+
S 37.4599 37.7880 75.3888
|
| 4 |
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S 37.3800 37.7169 75.4757
|
| 5 |
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|
| 6 |
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S 37.3225 37.6583 75.4519
|
| 7 |
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S 37.3428 37.6760 75.5275
|
| 8 |
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S 37.4141 37.6459 75.5703
|
| 9 |
+
S 37.4833 37.6014 75.5184
|
| 10 |
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S 37.4994 37.5704 75.4624
|
| 11 |
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S 37.5022 37.6846 75.3710
|
| 12 |
+
S 37.5285 37.7207 75.3705
|
| 13 |
+
S 37.5224 37.6392 75.4475
|
| 14 |
+
S 37.4549 37.3941 75.4459
|
| 15 |
+
S 37.4357 37.1980 75.4438
|
| 16 |
+
S 37.4305 37.1565 75.5069
|
| 17 |
+
S 37.5120 37.1918 75.7064
|
| 18 |
+
S 37.5298 37.3326 75.9077
|
| 19 |
+
S 37.4551 37.4230 76.0905
|
| 20 |
+
S 37.3151 37.4511 76.1957
|
| 21 |
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S 37.2041 37.4810 76.0933
|
| 22 |
+
S 37.1905 37.5604 76.0690
|
| 23 |
+
S 37.2366 37.6557 76.1106
|
| 24 |
+
S 37.5260 37.6463 76.1559
|
| 25 |
+
S 37.7472 37.6224 76.2441
|
| 26 |
+
S 37.7670 37.6268 76.3104
|
| 27 |
+
S 37.7365 37.6096 76.4659
|
| 28 |
+
S 37.7449 37.6121 76.5969
|
| 29 |
+
S 37.7633 37.5683 76.7764
|
| 30 |
+
S 37.8233 37.5323 76.8557
|
| 31 |
+
S 37.8472 37.4921 76.8890
|
| 32 |
+
S 37.7025 37.4024 76.8871
|
| 33 |
+
S 37.6619 37.2802 76.9205
|
| 34 |
+
S 37.5493 37.1291 77.1186
|
| 35 |
+
S 37.5483 37.1342 77.2352
|
| 36 |
+
S 37.6141 37.1629 77.2306
|
| 37 |
+
S 37.5953 37.1055 77.2413
|
| 38 |
+
S 37.5739 37.1001 77.1463
|
| 39 |
+
S 37.5846 37.1529 77.0893
|
| 40 |
+
S 37.4299 37.1942 77.0877
|
| 41 |
+
S 37.2522 37.2528 77.2726
|
| 42 |
+
S 37.2237 37.4953 77.3911
|
| 43 |
+
S 37.2430 37.5535 77.4588
|
| 44 |
+
S 37.4440 37.5355 77.5240
|
| 45 |
+
S 37.5504 37.4582 77.6435
|
1uwf_ligand_native_613/MCpath50.xyz
ADDED
|
@@ -0,0 +1,138 @@
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| 1 |
+
136
|
| 2 |
+
136
|
| 3 |
+
S 37.6693 37.4604 75.5455
|
| 4 |
+
S 37.6030 37.4135 75.6346
|
| 5 |
+
S 37.4739 37.4474 75.6156
|
| 6 |
+
S 37.3724 37.5200 75.5685
|
| 7 |
+
S 37.2303 37.5775 75.5131
|
| 8 |
+
S 37.0961 37.6095 75.4470
|
| 9 |
+
S 37.0568 37.6577 75.3994
|
| 10 |
+
S 37.2391 37.6391 75.3628
|
| 11 |
+
S 37.4051 37.5953 75.4297
|
| 12 |
+
S 37.4944 37.5622 75.4517
|
| 13 |
+
S 37.5455 37.4673 75.4268
|
| 14 |
+
S 37.6784 37.4539 75.5400
|
| 15 |
+
S 37.7946 37.4241 75.5919
|
| 16 |
+
S 37.6974 37.4792 75.7933
|
| 17 |
+
S 37.6631 37.4758 76.0298
|
| 18 |
+
S 37.6556 37.4072 76.2442
|
| 19 |
+
S 37.6055 37.3699 76.3051
|
| 20 |
+
S 37.5434 37.4714 76.3577
|
| 21 |
+
S 37.4536 37.6099 76.3741
|
| 22 |
+
S 37.4154 37.6379 76.3167
|
| 23 |
+
S 37.4940 37.5800 76.2789
|
| 24 |
+
S 37.7656 37.5921 76.2411
|
| 25 |
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S 38.0303 37.5954 76.1831
|
| 26 |
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|
| 27 |
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S 38.6408 37.6206 76.3827
|
| 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 38.8527 37.2549 77.9745
|
| 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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| 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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| 81 |
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| 82 |
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| 90 |
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|
| 91 |
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| 92 |
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S 39.1590 35.3464 77.5990
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| 93 |
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|
| 94 |
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|
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|
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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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S 39.9864 35.2148 77.9617
|
| 108 |
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|
| 109 |
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|
| 110 |
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S 40.2894 35.4557 77.9813
|
| 111 |
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S 40.3759 35.4006 78.0749
|
| 112 |
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|
| 113 |
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S 40.5720 35.5992 78.4266
|
| 114 |
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|
| 115 |
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|
| 116 |
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S 40.4541 35.6142 79.0200
|
| 117 |
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S 40.1231 35.5964 79.0392
|
| 118 |
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S 39.9990 35.5224 79.0374
|
| 119 |
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S 39.9642 35.5755 79.0705
|
| 120 |
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S 39.8660 35.5056 79.0934
|
| 121 |
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S 39.7380 35.3910 78.9855
|
| 122 |
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S 39.4636 35.3210 79.1287
|
| 123 |
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S 39.2510 35.2176 79.3711
|
| 124 |
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S 39.1100 35.1998 79.7089
|
| 125 |
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S 39.1418 35.2378 79.9634
|
| 126 |
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S 39.1604 35.3003 80.0061
|
| 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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|
1uwf_ligand_native_613/MCpath6.xyz
ADDED
|
@@ -0,0 +1,67 @@
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| 19 |
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| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 39.4406 37.6883 76.2085
|
| 33 |
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S 39.3982 37.5747 76.2594
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 39.6766 37.8112 76.6407
|
| 39 |
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S 39.5442 37.7786 76.8957
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 39.0721 37.3538 77.6870
|
| 48 |
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|
| 49 |
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S 39.0825 37.3799 77.6921
|
| 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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|
1uwf_ligand_native_613/MCpath7.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 7 |
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 37.8002 37.6890 75.7843
|
| 27 |
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S 37.7242 37.7628 75.9781
|
| 28 |
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S 37.5759 37.8208 76.1156
|
| 29 |
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S 37.4668 37.8170 76.2850
|
| 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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S 37.1842 36.2612 76.7205
|
| 43 |
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S 36.9791 36.3810 77.0123
|
| 44 |
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S 36.6795 36.5852 77.1670
|
| 45 |
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S 36.5313 36.6751 77.1546
|
| 46 |
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S 36.4213 36.6747 77.2918
|
| 47 |
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S 36.4401 36.7774 77.4617
|
| 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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S 36.4411 36.2130 77.6470
|
| 57 |
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S 36.4928 36.4348 77.6225
|
| 58 |
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|
| 59 |
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|
1uwf_ligand_native_613/MCpath8.xyz
ADDED
|
@@ -0,0 +1,104 @@
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| 1 |
+
102
|
| 2 |
+
102
|
| 3 |
+
S 37.6757 37.7537 75.5423
|
| 4 |
+
S 37.6039 37.7893 75.5069
|
| 5 |
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S 37.6376 37.7682 75.5288
|
| 6 |
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S 37.6658 37.7741 75.5242
|
| 7 |
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S 37.5658 37.7624 75.5187
|
| 8 |
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S 37.3783 37.8058 75.4824
|
| 9 |
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S 37.3036 37.7238 75.4368
|
| 10 |
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S 37.3679 37.6436 75.4580
|
| 11 |
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S 37.4276 37.4673 75.4621
|
| 12 |
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S 37.4155 37.3549 75.3924
|
| 13 |
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S 37.3742 37.3767 75.3998
|
| 14 |
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S 37.4817 37.2990 75.4786
|
| 15 |
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S 37.5924 37.3008 75.6054
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| 16 |
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S 37.6260 37.3674 75.5886
|
| 17 |
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S 37.5430 37.3466 75.5383
|
| 18 |
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S 37.5528 37.1959 75.6077
|
| 19 |
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S 37.4950 37.3684 75.4803
|
| 20 |
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S 37.4435 37.5243 75.3954
|
| 21 |
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S 37.4089 37.6007 75.5756
|
| 22 |
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S 37.3370 37.5733 75.6378
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| 23 |
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S 37.3500 37.5142 75.6167
|
| 24 |
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S 37.4081 37.5266 75.5743
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| 25 |
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S 37.4207 37.5823 75.5309
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| 26 |
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S 37.2369 37.5355 75.4932
|
| 27 |
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S 37.1757 37.5403 75.4814
|
| 28 |
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S 37.1767 37.6280 75.4148
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| 29 |
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S 37.2703 37.6501 75.4245
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| 30 |
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S 37.2903 37.5895 75.4763
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| 31 |
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S 37.1577 37.5707 75.4861
|
| 32 |
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S 37.1262 37.6514 75.4474
|
| 33 |
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S 37.2596 37.6509 75.4490
|
| 34 |
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S 37.4732 37.6086 75.3803
|
| 35 |
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S 37.6219 37.6881 75.4568
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| 36 |
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S 37.7011 37.6200 75.5683
|
| 37 |
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S 37.6383 37.4856 75.5724
|
| 38 |
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S 37.6433 37.2698 75.5559
|
| 39 |
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S 37.6014 37.0785 75.5545
|
| 40 |
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S 37.4929 37.0631 75.5622
|
| 41 |
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S 37.4907 37.0004 75.5294
|
| 42 |
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S 37.5455 36.7305 75.5325
|
| 43 |
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S 37.5504 36.4263 75.5392
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| 44 |
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S 37.6284 36.1950 75.5407
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| 45 |
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S 37.6557 36.0573 75.6104
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| 46 |
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S 37.6332 35.9816 75.5935
|
| 47 |
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S 37.5665 35.8806 75.5733
|
| 48 |
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S 37.6101 35.8297 75.7209
|
| 49 |
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S 37.6428 35.8419 75.9964
|
| 50 |
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S 37.6337 35.8536 76.3130
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| 51 |
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S 37.5042 35.8707 76.5501
|
| 52 |
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S 37.4261 35.9496 76.7037
|
| 53 |
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S 37.4926 36.1714 76.6362
|
| 54 |
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S 37.5824 36.4054 76.6294
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| 55 |
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S 37.6557 36.5939 76.7014
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| 56 |
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S 37.6552 36.6880 76.8948
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| 57 |
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S 37.7019 36.7460 77.0979
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| 58 |
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S 37.7838 36.7749 77.2053
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| 59 |
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S 37.9358 36.6935 77.3618
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| 60 |
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S 38.0580 36.5093 77.5477
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| 61 |
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S 38.2165 36.4558 77.7285
|
| 62 |
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S 38.3926 36.5290 77.8339
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| 63 |
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S 38.5462 36.6587 77.9074
|
| 64 |
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S 38.4932 36.7262 77.8946
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| 65 |
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S 38.3363 36.8300 77.8664
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| 66 |
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S 38.1336 36.8576 77.7323
|
| 67 |
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S 38.0688 36.9408 77.6807
|
| 68 |
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S 38.0132 37.1048 77.7206
|
| 69 |
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S 38.1136 37.2742 77.6291
|
| 70 |
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S 38.3597 37.3441 77.4561
|
| 71 |
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S 38.5982 37.5003 77.4046
|
| 72 |
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S 38.7041 37.6611 77.5591
|
| 73 |
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S 38.6568 37.6890 77.8255
|
| 74 |
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S 38.6758 37.7438 77.9091
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| 75 |
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S 38.6866 37.8959 77.9518
|
| 76 |
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S 38.6821 38.0075 78.0236
|
| 77 |
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S 38.8016 38.1136 77.9848
|
| 78 |
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S 38.7398 38.2039 77.9392
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| 79 |
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S 38.6794 38.2475 77.8709
|
| 80 |
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S 38.5678 38.3607 77.7472
|
| 81 |
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S 38.4149 38.4144 77.5806
|
| 82 |
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S 38.3797 38.6596 77.4599
|
| 83 |
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S 38.4098 38.7556 77.3602
|
| 84 |
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S 38.5139 38.8035 77.2876
|
| 85 |
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S 38.5909 38.8340 77.1760
|
| 86 |
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S 38.5900 38.8691 77.1920
|
| 87 |
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S 38.4731 38.9771 77.3284
|
| 88 |
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S 38.4270 39.1818 77.5074
|
| 89 |
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S 38.5191 39.2824 77.6130
|
| 90 |
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S 38.5259 39.2917 77.5049
|
| 91 |
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S 38.5176 39.2622 77.2999
|
| 92 |
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S 38.4682 39.1919 77.2871
|
| 93 |
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S 38.3726 39.3565 77.2891
|
| 94 |
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S 38.3718 39.5242 77.4188
|
| 95 |
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S 38.4978 39.5574 77.4396
|
| 96 |
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S 38.5168 39.4706 77.3108
|
| 97 |
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S 38.4963 39.5115 77.2974
|
| 98 |
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S 38.4611 39.5010 77.4254
|
| 99 |
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S 38.4335 39.5751 77.4170
|
| 100 |
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S 38.5523 39.7298 77.4535
|
| 101 |
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S 38.5031 39.8539 77.4437
|
| 102 |
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S 38.3817 39.9253 77.3886
|
| 103 |
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S 38.1111 39.9121 77.2726
|
| 104 |
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S 38.0293 39.9401 77.3378
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