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- .gitattributes +50 -0
- 2a9n_ligand_native_121/MCpath1.xyz +145 -0
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- 2a9n_ligand_native_121/MCpath44.xyz +120 -0
- 2a9n_ligand_native_121/MCpath45.xyz +110 -0
- 2a9n_ligand_native_121/MCpath46.xyz +233 -0
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- 2a9n_ligand_native_121/MCpath7.xyz +113 -0
- 2a9n_ligand_native_121/MCpath8.xyz +121 -0
.gitattributes
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1g2k_ligand_a045_774_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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2a9n_ligand_native_121/MCpath1.xyz
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| 96 |
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| 97 |
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| 98 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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S 42.6180 41.0387 31.6994
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| 109 |
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S 42.5695 40.8951 31.5350
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| 110 |
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S 42.5506 40.6395 31.3217
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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S 42.2740 39.9448 30.5996
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| 115 |
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| 116 |
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S 42.3059 39.6655 30.3315
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| 117 |
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| 118 |
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| 119 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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|
| 128 |
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S 42.3091 39.1798 29.0265
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| 129 |
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S 42.2267 39.1218 29.0816
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| 130 |
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| 131 |
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| 132 |
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S 42.4695 39.0159 29.0533
|
| 133 |
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| 134 |
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S 42.4835 38.8791 28.9842
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| 135 |
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S 42.4138 38.7387 28.8962
|
| 136 |
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S 42.4170 38.6304 28.8316
|
| 137 |
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S 42.5559 38.5876 28.8156
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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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S 42.8925 38.1624 28.3711
|
| 145 |
+
S 43.0039 38.1941 28.2916
|
2a9n_ligand_native_121/MCpath10.xyz
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
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139
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| 2 |
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139
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| 3 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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| 67 |
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S 41.2576 41.1331 33.6509
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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 41.2474 41.1674 33.0654
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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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| 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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| 91 |
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| 93 |
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| 106 |
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| 126 |
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|
| 127 |
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| 128 |
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|
| 129 |
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| 130 |
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|
| 131 |
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| 132 |
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|
| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 140 |
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| 141 |
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|
2a9n_ligand_native_121/MCpath11.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 1 |
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90
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| 2 |
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90
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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 41.5315 43.1860 33.5716
|
| 24 |
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S 41.5148 43.1487 33.5893
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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 41.5685 43.5148 33.6383
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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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S 41.6002 43.7333 33.4027
|
| 41 |
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| 42 |
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| 43 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 63 |
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| 64 |
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| 65 |
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| 69 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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S 40.5163 43.2534 30.4430
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| 75 |
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S 40.5303 43.0581 30.3901
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| 76 |
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S 40.5267 42.8169 30.3604
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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|
| 86 |
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S 40.2985 41.8355 30.5408
|
| 87 |
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S 40.3551 41.8028 30.3267
|
| 88 |
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S 40.3322 41.7982 30.1012
|
| 89 |
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S 40.2252 41.8143 29.9139
|
| 90 |
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S 40.1993 41.8416 29.6497
|
| 91 |
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S 40.1967 41.8238 29.3928
|
| 92 |
+
S 40.2699 41.7816 29.2658
|
2a9n_ligand_native_121/MCpath12.xyz
ADDED
|
@@ -0,0 +1,151 @@
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| 1 |
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149
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| 2 |
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149
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| 4 |
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| 32 |
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| 33 |
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| 37 |
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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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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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S 40.3783 41.1222 31.8095
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 116 |
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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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| 128 |
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| 130 |
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| 131 |
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|
| 132 |
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| 133 |
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| 134 |
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S 40.5527 43.5839 29.5614
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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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2a9n_ligand_native_121/MCpath13.xyz
ADDED
|
@@ -0,0 +1,150 @@
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| 1 |
+
148
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| 2 |
+
148
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| 3 |
+
S 41.2266 43.8485 33.7704
|
| 4 |
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S 41.1868 43.8392 33.7495
|
| 5 |
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|
| 6 |
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2a9n_ligand_native_121/MCpath14.xyz
ADDED
|
@@ -0,0 +1,132 @@
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| 1 |
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130
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|
| 125 |
+
S 37.5899 40.4478 29.5898
|
| 126 |
+
S 37.4873 40.3541 29.6782
|
| 127 |
+
S 37.4619 40.3520 29.7655
|
| 128 |
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S 37.3541 40.4691 29.6730
|
| 129 |
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S 37.2444 40.5891 29.5795
|
| 130 |
+
S 37.2635 40.5473 29.4440
|
| 131 |
+
S 37.1453 40.5190 29.3193
|
| 132 |
+
S 37.0188 40.4993 29.2165
|
2a9n_ligand_native_121/MCpath15.xyz
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
+
135
|
| 2 |
+
135
|
| 3 |
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S 41.2252 43.6053 33.8669
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| 4 |
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S 41.2523 43.6736 33.8777
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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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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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S 41.4125 43.5947 34.0358
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| 28 |
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S 41.4147 43.6732 33.9188
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| 29 |
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S 41.4574 43.7608 33.7185
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| 30 |
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| 31 |
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| 32 |
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S 41.2778 43.7375 33.3930
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| 33 |
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S 41.3434 43.6602 33.3718
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| 34 |
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S 41.4178 43.5302 33.2883
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| 35 |
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| 36 |
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| 37 |
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S 41.6072 43.4003 32.9194
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| 38 |
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S 41.5488 43.4308 32.7512
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| 39 |
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S 41.5893 43.4714 32.5209
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| 40 |
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S 41.6004 43.6055 32.4281
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| 41 |
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S 41.5655 43.7081 32.3015
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| 42 |
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S 41.5001 43.6608 32.1724
|
| 43 |
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S 41.4383 43.5906 32.2126
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| 44 |
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S 41.3737 43.4694 32.3439
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| 45 |
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S 41.2691 43.3792 32.3483
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| 46 |
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S 41.2457 43.2513 32.2337
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| 47 |
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S 41.1985 43.1307 32.1826
|
| 48 |
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S 41.2274 43.0806 32.1426
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| 49 |
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S 41.2660 42.9680 32.1861
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| 50 |
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S 41.2617 42.7413 32.3167
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| 51 |
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S 41.2939 42.3585 32.4016
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| 52 |
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S 41.3815 41.9631 32.4657
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| 53 |
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S 41.4209 41.6721 32.4938
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| 54 |
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S 41.4854 41.5277 32.5559
|
| 55 |
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S 41.5687 41.5376 32.7253
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| 56 |
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S 41.5133 41.6048 32.8941
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| 57 |
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S 41.4240 41.6121 32.8917
|
| 58 |
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S 41.4109 41.6216 32.7467
|
| 59 |
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S 41.4438 41.5481 32.6757
|
| 60 |
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S 41.3892 41.4403 32.6944
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| 61 |
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S 41.3022 41.2887 32.6787
|
| 62 |
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S 41.1779 41.2021 32.7531
|
| 63 |
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S 41.0917 41.1006 32.7328
|
| 64 |
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S 41.1370 40.9588 32.6428
|
| 65 |
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S 41.2445 40.8454 32.4951
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| 66 |
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S 41.2409 40.8871 32.4351
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| 67 |
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S 41.1879 40.9917 32.3232
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| 68 |
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S 41.2022 41.0234 32.2219
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| 69 |
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| 70 |
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S 41.3327 40.8661 31.9715
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| 71 |
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S 41.4297 40.6823 31.8758
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| 72 |
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S 41.4579 40.6640 31.7465
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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S 40.9767 40.7722 30.8381
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| 81 |
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S 40.7647 40.9223 30.8691
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| 82 |
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S 40.6244 41.0785 30.9427
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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S 40.6634 41.3549 31.3296
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| 87 |
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S 40.5750 41.5080 31.3715
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| 88 |
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| 89 |
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S 40.4578 41.6064 31.2562
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| 90 |
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S 40.3693 41.6699 31.2307
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| 91 |
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S 40.3069 41.7680 31.2364
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| 99 |
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| 100 |
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| 101 |
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S 40.2205 43.5846 30.4137
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| 102 |
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| 103 |
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S 40.1973 43.7484 30.5365
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| 104 |
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S 40.2958 43.7452 30.6575
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| 105 |
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| 106 |
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S 40.4625 43.9130 30.6837
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| 107 |
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S 40.6473 43.9321 30.6445
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| 108 |
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| 109 |
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| 113 |
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| 114 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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|
| 128 |
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|
| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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S 40.3048 43.6812 28.4596
|
| 137 |
+
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|
2a9n_ligand_native_121/MCpath16.xyz
ADDED
|
@@ -0,0 +1,91 @@
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|
| 1 |
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89
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| 2 |
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89
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| 3 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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S 39.2792 42.2292 29.3384
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| 89 |
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S 39.1230 42.1659 29.1437
|
| 90 |
+
S 39.0031 42.1280 29.0234
|
| 91 |
+
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|
2a9n_ligand_native_121/MCpath17.xyz
ADDED
|
@@ -0,0 +1,134 @@
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| 1 |
+
132
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| 2 |
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132
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| 3 |
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| 4 |
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| 5 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 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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| 42 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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| 50 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 83 |
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| 87 |
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| 88 |
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| 110 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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|
2a9n_ligand_native_121/MCpath18.xyz
ADDED
|
@@ -0,0 +1,161 @@
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| 1 |
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159
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159
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| 76 |
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S 41.6850 42.6357 30.7631
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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 41.7443 42.6194 30.6951
|
| 82 |
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S 41.7813 42.4936 30.5860
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| 83 |
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S 41.8198 42.3374 30.5085
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| 84 |
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| 85 |
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S 42.0414 42.0444 30.2134
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| 86 |
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S 42.1494 42.0066 30.1206
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| 87 |
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| 88 |
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S 42.3957 41.7999 30.1588
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| 89 |
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| 90 |
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S 42.6257 41.6507 30.3743
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| 91 |
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S 42.8305 41.4810 30.5397
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 98 |
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| 99 |
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S 43.6003 41.3587 31.7710
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| 100 |
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| 109 |
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| 112 |
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| 113 |
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| 114 |
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| 119 |
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| 128 |
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| 129 |
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|
| 130 |
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| 132 |
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| 133 |
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S 44.9303 40.1418 31.1250
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| 134 |
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S 44.8420 39.9299 30.8883
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S 44.8186 39.7873 30.8155
|
| 137 |
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S 44.6761 39.6912 30.6332
|
| 138 |
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S 44.5421 39.6067 30.4401
|
| 139 |
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S 44.4745 39.5795 30.2350
|
| 140 |
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|
| 141 |
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S 44.2520 39.5857 30.0691
|
| 142 |
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S 44.0990 39.6833 29.9953
|
| 143 |
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S 43.9256 39.7859 29.8430
|
| 144 |
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S 43.7043 39.7801 29.7160
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| 145 |
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S 43.4722 39.7859 29.6136
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| 146 |
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| 147 |
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S 43.2148 39.8029 29.3114
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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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| 157 |
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| 159 |
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| 160 |
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S 43.1369 39.8756 28.3833
|
| 161 |
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S 43.1537 39.8088 28.1576
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2a9n_ligand_native_121/MCpath19.xyz
ADDED
|
@@ -0,0 +1,102 @@
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| 1 |
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100
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| 56 |
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| 57 |
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| 60 |
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| 62 |
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| 65 |
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| 66 |
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|
| 67 |
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| 68 |
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| 70 |
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| 71 |
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| 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 41.0135 42.4796 30.9332
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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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S 40.1446 42.8098 29.8884
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| 87 |
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S 40.2467 42.8021 29.8119
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| 88 |
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| 89 |
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2a9n_ligand_native_121/MCpath2.xyz
ADDED
|
@@ -0,0 +1,122 @@
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| 1 |
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120
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| 2 |
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120
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| 3 |
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| 40 |
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| 47 |
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S 41.4243 41.7467 33.7494
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| 48 |
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S 41.4634 41.6976 33.7622
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| 49 |
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S 41.5470 41.6646 33.7006
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| 50 |
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S 41.6113 41.6227 33.7051
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| 51 |
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| 52 |
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S 41.5659 41.5537 33.8412
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| 53 |
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S 41.6517 41.4694 33.8582
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| 54 |
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S 41.5795 41.3807 33.7926
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 63 |
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| 69 |
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| 70 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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|
| 81 |
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| 82 |
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S 40.5306 40.6900 31.1873
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| 83 |
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S 40.4459 40.6847 31.1891
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| 84 |
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| 85 |
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| 86 |
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S 40.6114 40.5703 31.1294
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| 87 |
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S 40.6979 40.5835 31.0514
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| 88 |
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S 40.7169 40.5612 31.0603
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| 89 |
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| 90 |
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S 40.7405 40.4795 30.9371
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| 91 |
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S 40.7832 40.4365 30.8421
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| 92 |
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S 40.7277 40.3863 30.7833
|
| 93 |
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S 40.6643 40.3190 30.7115
|
| 94 |
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S 40.6665 40.3387 30.6354
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| 95 |
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S 40.7175 40.4160 30.6360
|
| 96 |
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S 40.7305 40.5147 30.5886
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| 97 |
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S 40.7425 40.6308 30.5407
|
| 98 |
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S 40.6800 40.7574 30.4552
|
| 99 |
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S 40.5208 40.8939 30.4407
|
| 100 |
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S 40.3758 40.9334 30.3681
|
| 101 |
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S 40.3111 41.0388 30.2364
|
| 102 |
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S 40.2860 41.1520 30.1535
|
| 103 |
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S 40.2720 41.2874 30.2113
|
| 104 |
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|
| 105 |
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| 106 |
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S 40.5501 41.6263 30.0136
|
| 107 |
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S 40.5066 41.8805 29.8720
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| 108 |
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S 40.4799 42.1090 29.7552
|
| 109 |
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S 40.4885 42.2724 29.7162
|
| 110 |
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S 40.5833 42.5780 29.7980
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| 111 |
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S 40.5406 42.8133 29.8542
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| 112 |
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S 40.5043 42.9485 29.8463
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| 113 |
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S 40.4798 43.0544 29.7624
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| 114 |
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S 40.4241 43.0612 29.6990
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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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S 40.3381 42.8327 29.3482
|
| 122 |
+
S 40.2441 42.7519 29.2791
|
2a9n_ligand_native_121/MCpath20.xyz
ADDED
|
@@ -0,0 +1,121 @@
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| 1 |
+
119
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| 2 |
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119
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 9 |
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| 13 |
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| 15 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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| 45 |
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|
| 46 |
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| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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|
| 60 |
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| 61 |
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|
| 62 |
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S 41.4585 41.4943 32.9450
|
| 63 |
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S 41.5057 41.4012 32.9122
|
| 64 |
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S 41.4881 41.2815 32.9223
|
| 65 |
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S 41.4805 41.2467 32.9204
|
| 66 |
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S 41.4147 41.2262 32.9187
|
| 67 |
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S 41.3733 41.1969 32.9371
|
| 68 |
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S 41.4327 41.2423 32.7823
|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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S 41.2688 41.1849 32.5589
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| 75 |
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S 41.2605 41.1444 32.5857
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| 76 |
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S 41.1704 41.1320 32.4916
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| 77 |
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S 41.0774 41.1533 32.3819
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| 78 |
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S 40.9771 41.2444 32.3018
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| 79 |
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S 40.7610 41.3577 32.2293
|
| 80 |
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S 40.6026 41.4594 32.1207
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| 81 |
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S 40.4450 41.5527 32.1106
|
| 82 |
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S 40.2271 41.6630 32.1591
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| 83 |
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S 40.1905 41.8455 32.1067
|
| 84 |
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S 40.0936 42.0391 31.9943
|
| 85 |
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S 39.8880 42.1567 31.9421
|
| 86 |
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S 39.7918 42.1992 31.8862
|
| 87 |
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S 39.8159 42.1721 31.7525
|
| 88 |
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S 39.9319 42.1153 31.6190
|
| 89 |
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S 39.9997 42.0696 31.5286
|
| 90 |
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S 40.1027 42.0067 31.4169
|
| 91 |
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S 40.2671 41.8496 31.3127
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| 92 |
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S 40.3838 41.7201 31.2598
|
| 93 |
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S 40.4813 41.5751 31.2464
|
| 94 |
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S 40.5895 41.4509 31.2117
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| 95 |
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S 40.6953 41.3758 31.2397
|
| 96 |
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S 40.7179 41.2157 31.2735
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| 97 |
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S 40.6320 41.0398 31.2197
|
| 98 |
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S 40.6967 40.9511 31.1501
|
| 99 |
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S 40.8124 40.8790 31.1039
|
| 100 |
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S 40.8948 40.8131 31.1307
|
| 101 |
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S 40.8635 40.7772 31.1999
|
| 102 |
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S 40.7458 40.7720 31.1684
|
| 103 |
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S 40.6866 40.7538 31.0322
|
| 104 |
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S 40.5697 40.7446 30.9175
|
| 105 |
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S 40.4167 40.6124 30.8673
|
| 106 |
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S 40.3059 40.5464 30.7857
|
| 107 |
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S 40.2427 40.4133 30.5757
|
| 108 |
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S 40.2536 40.2277 30.4520
|
| 109 |
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S 40.3403 40.0601 30.3737
|
| 110 |
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S 40.4518 39.9418 30.3486
|
| 111 |
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S 40.5791 40.0392 30.3453
|
| 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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S 40.3696 40.9928 29.4360
|
| 121 |
+
S 40.2716 41.0586 29.2640
|
2a9n_ligand_native_121/MCpath21.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 1 |
+
129
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| 2 |
+
129
|
| 3 |
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S 41.0557 43.8573 33.8592
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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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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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S 40.8161 43.5783 33.7618
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| 24 |
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S 40.9210 43.5307 33.7397
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| 25 |
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S 40.9497 43.4190 33.6567
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| 26 |
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S 41.0300 43.3174 33.5613
|
| 27 |
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S 41.0298 43.2802 33.4881
|
| 28 |
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S 41.0955 43.2989 33.5172
|
| 29 |
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S 41.2996 43.3114 33.6522
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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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| 44 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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S 41.4491 43.6900 32.0691
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| 51 |
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S 41.4715 43.6461 32.1058
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| 52 |
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S 41.3564 43.6011 32.2124
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| 53 |
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| 54 |
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| 55 |
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S 41.3458 43.6796 32.2302
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| 56 |
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S 41.3607 43.6853 32.1621
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| 57 |
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| 58 |
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S 41.2945 43.5020 32.0183
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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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| 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 41.4814 41.1546 31.5872
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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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| 82 |
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S 41.3682 40.4432 31.8995
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| 83 |
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S 41.5213 40.2851 31.7344
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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 41.3701 40.3816 31.3138
|
| 89 |
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S 41.3854 40.3974 31.3658
|
| 90 |
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S 41.4352 40.3346 31.4272
|
| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 98 |
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|
| 99 |
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|
| 100 |
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S 41.4324 40.2134 31.4619
|
| 101 |
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S 41.5731 40.2165 31.4843
|
| 102 |
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S 41.6112 40.3218 31.5582
|
| 103 |
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S 41.5932 40.3344 31.5971
|
| 104 |
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S 41.6541 40.3586 31.5578
|
| 105 |
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S 41.6907 40.4205 31.4864
|
| 106 |
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S 41.5948 40.4158 31.4698
|
| 107 |
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S 41.4492 40.3673 31.5248
|
| 108 |
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S 41.3273 40.3486 31.5797
|
| 109 |
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S 41.3103 40.3463 31.5943
|
| 110 |
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S 41.3607 40.4376 31.5858
|
| 111 |
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S 41.4092 40.4924 31.5951
|
| 112 |
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S 41.4406 40.4953 31.6274
|
| 113 |
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S 41.4833 40.4565 31.6235
|
| 114 |
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S 41.3848 40.4530 31.5235
|
| 115 |
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S 41.2357 40.4802 31.5007
|
| 116 |
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S 41.1485 40.4488 31.5006
|
| 117 |
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S 41.1091 40.5192 31.5011
|
| 118 |
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S 41.2180 40.6190 31.5477
|
| 119 |
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S 41.4610 40.5918 31.5327
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| 120 |
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S 41.5572 40.5845 31.5581
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| 121 |
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|
| 122 |
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S 41.5963 40.4742 31.5704
|
| 123 |
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| 124 |
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S 41.5097 40.4500 31.3762
|
| 125 |
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S 41.4914 40.4919 31.2761
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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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S 41.1519 40.3254 29.4450
|
| 131 |
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S 41.0046 40.3728 29.1821
|
2a9n_ligand_native_121/MCpath22.xyz
ADDED
|
@@ -0,0 +1,109 @@
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|
| 1 |
+
107
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107
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| 14 |
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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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| 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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| 39 |
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| 40 |
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| 44 |
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| 49 |
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| 50 |
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|
| 53 |
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S 41.8380 43.4455 32.5548
|
| 54 |
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S 41.7571 43.3702 32.5253
|
| 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 40.2813 43.3573 31.2672
|
| 63 |
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S 40.1071 43.4118 31.0622
|
| 64 |
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S 40.1306 43.4263 30.9804
|
| 65 |
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S 40.1248 43.5215 30.9826
|
| 66 |
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S 40.0840 43.5948 31.0845
|
| 67 |
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S 39.9689 43.5707 31.1401
|
| 68 |
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S 39.8379 43.5262 31.1366
|
| 69 |
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S 39.8345 43.4565 31.1096
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| 70 |
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S 39.8819 43.5215 31.0445
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| 71 |
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|
| 72 |
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|
| 73 |
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S 39.6404 43.6236 31.2012
|
| 74 |
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S 39.5404 43.6836 31.1851
|
| 75 |
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S 39.4460 43.6554 31.1806
|
| 76 |
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S 39.3723 43.6030 31.1149
|
| 77 |
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S 39.3317 43.3639 30.9215
|
| 78 |
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S 39.2602 43.1168 30.7369
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| 79 |
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S 39.1874 42.9848 30.6378
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| 80 |
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S 39.1731 42.9205 30.7141
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| 81 |
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S 39.1760 42.7888 30.7736
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| 82 |
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S 39.1536 42.6317 30.8362
|
| 83 |
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S 39.2129 42.5215 30.8041
|
| 84 |
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S 39.3324 42.4568 30.7263
|
| 85 |
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S 39.4571 42.3664 30.6123
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| 86 |
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S 39.4131 42.2156 30.5128
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| 87 |
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S 39.3736 42.0865 30.4239
|
| 88 |
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| 89 |
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| 90 |
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S 39.3930 42.1264 29.8456
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| 93 |
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S 39.3739 42.2050 29.6995
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| 94 |
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S 39.3666 42.2511 29.5564
|
| 95 |
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S 39.3999 42.3661 29.3717
|
| 96 |
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S 39.3560 42.5105 29.1825
|
| 97 |
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| 98 |
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| 100 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 109 |
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|
2a9n_ligand_native_121/MCpath23.xyz
ADDED
|
@@ -0,0 +1,95 @@
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| 1 |
+
93
|
| 2 |
+
93
|
| 3 |
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| 4 |
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|
| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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S 41.5168 43.2916 33.7015
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| 25 |
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|
| 27 |
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| 28 |
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S 41.4127 43.8348 33.2587
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| 29 |
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S 41.4494 43.7839 33.2194
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| 30 |
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|
| 31 |
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S 41.4162 43.6352 33.0598
|
| 32 |
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S 41.3751 43.6639 32.9208
|
| 33 |
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S 41.3694 43.7036 32.7583
|
| 34 |
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S 41.4423 43.6941 32.6127
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| 35 |
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S 41.4168 43.6063 32.4003
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| 36 |
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S 41.3715 43.4434 32.2732
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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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S 41.4705 43.0324 31.5017
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| 51 |
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| 52 |
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S 41.5149 42.7366 31.5383
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| 53 |
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S 41.4739 42.4882 31.6498
|
| 54 |
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S 41.4075 42.1366 31.7122
|
| 55 |
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S 41.4664 41.8642 31.7963
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| 56 |
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S 41.4745 41.7332 31.8292
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| 57 |
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S 41.5069 41.5714 31.8275
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| 58 |
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S 41.4851 41.3378 31.7220
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| 59 |
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S 41.4712 41.1231 31.6886
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| 60 |
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S 41.4685 41.0121 31.7594
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| 61 |
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S 41.4339 41.0394 31.8785
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| 62 |
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S 41.4496 41.1261 31.9368
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| 63 |
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S 41.4425 41.2155 31.9871
|
| 64 |
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S 41.6167 41.2257 32.0189
|
| 65 |
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S 41.8033 41.1852 31.8673
|
| 66 |
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S 41.8676 41.1077 31.7576
|
| 67 |
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S 41.8910 41.0518 31.7581
|
| 68 |
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S 41.8868 40.9194 31.6505
|
| 69 |
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S 41.9487 40.7526 31.5700
|
| 70 |
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S 41.9583 40.6055 31.5516
|
| 71 |
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S 41.8162 40.4736 31.6007
|
| 72 |
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S 41.8110 40.4712 31.6839
|
| 73 |
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S 41.7888 40.5441 31.6976
|
| 74 |
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S 41.7983 40.6561 31.6500
|
| 75 |
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S 41.7998 40.7181 31.5083
|
| 76 |
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S 41.8048 40.7503 31.3689
|
| 77 |
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S 41.7631 40.8171 31.2709
|
| 78 |
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S 41.7881 40.8001 31.0825
|
| 79 |
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S 41.7026 40.7742 30.7757
|
| 80 |
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S 41.5831 40.7294 30.5755
|
| 81 |
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S 41.4395 40.6978 30.3877
|
| 82 |
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S 41.3421 40.6123 30.2399
|
| 83 |
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S 41.3720 40.5081 30.2037
|
| 84 |
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S 41.3948 40.5061 30.1048
|
| 85 |
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S 41.4706 40.5276 29.9122
|
| 86 |
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S 41.4099 40.6096 29.7856
|
| 87 |
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S 41.4287 40.7032 29.7707
|
| 88 |
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S 41.4396 40.7422 29.8706
|
| 89 |
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S 41.5211 40.7120 29.9534
|
| 90 |
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S 41.6442 40.6906 29.9362
|
| 91 |
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S 41.6932 40.6511 29.9170
|
| 92 |
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S 41.7771 40.5874 29.8149
|
| 93 |
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S 41.8757 40.4825 29.6213
|
| 94 |
+
S 41.8611 40.3998 29.4584
|
| 95 |
+
S 41.7824 40.3070 29.2938
|
2a9n_ligand_native_121/MCpath24.xyz
ADDED
|
@@ -0,0 +1,139 @@
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| 1 |
+
137
|
| 2 |
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137
|
| 3 |
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S 41.1789 43.9645 34.1119
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| 4 |
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| 5 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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|
| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 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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S 41.0601 42.9780 31.3930
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| 76 |
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| 77 |
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S 40.9744 43.1559 31.0623
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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|
| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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|
| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 120 |
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| 121 |
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| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
2a9n_ligand_native_121/MCpath25.xyz
ADDED
|
@@ -0,0 +1,188 @@
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| 1 |
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186
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186
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|
2a9n_ligand_native_121/MCpath26.xyz
ADDED
|
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|
| 1 |
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215
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| 2 |
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215
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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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| 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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| 46 |
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| 47 |
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|
| 48 |
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2a9n_ligand_native_121/MCpath27.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
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128
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| 2 |
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128
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| 100 |
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S 40.2537 40.4762 31.2313
|
| 101 |
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S 40.3406 40.5589 31.2765
|
| 102 |
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S 40.4109 40.6375 31.4224
|
| 103 |
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S 40.4905 40.6982 31.5242
|
| 104 |
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|
| 105 |
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S 40.5168 40.8178 31.5975
|
| 106 |
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S 40.5806 40.8060 31.5239
|
| 107 |
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S 40.5785 40.6863 31.4513
|
| 108 |
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S 40.6209 40.5645 31.3642
|
| 109 |
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S 40.5592 40.5981 31.1997
|
| 110 |
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S 40.5314 40.6403 31.1143
|
| 111 |
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S 40.6426 40.6466 31.0560
|
| 112 |
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S 40.6840 40.6109 30.9731
|
| 113 |
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S 40.6625 40.5603 30.8560
|
| 114 |
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S 40.6389 40.5534 30.7623
|
| 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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S 40.2732 40.5857 29.3649
|
| 130 |
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S 40.2016 40.5410 29.1608
|
2a9n_ligand_native_121/MCpath28.xyz
ADDED
|
@@ -0,0 +1,108 @@
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| 1 |
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106
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106
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| 33 |
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| 69 |
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| 74 |
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| 77 |
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| 108 |
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2a9n_ligand_native_121/MCpath29.xyz
ADDED
|
@@ -0,0 +1,142 @@
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| 1 |
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140
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140
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| 142 |
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2a9n_ligand_native_121/MCpath3.xyz
ADDED
|
@@ -0,0 +1,176 @@
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| 1 |
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174
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174
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2a9n_ligand_native_121/MCpath30.xyz
ADDED
|
@@ -0,0 +1,193 @@
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|
| 1 |
+
191
|
| 2 |
+
191
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 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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| 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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| 69 |
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| 70 |
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| 74 |
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| 84 |
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| 113 |
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| 114 |
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| 143 |
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| 144 |
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| 154 |
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| 193 |
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|
2a9n_ligand_native_121/MCpath31.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
| 1 |
+
97
|
| 2 |
+
97
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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S 41.3788 41.8430 33.6743
|
| 42 |
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S 41.2818 41.7803 33.5599
|
| 43 |
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S 41.1725 41.6993 33.5817
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| 44 |
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S 41.1625 41.6077 33.6456
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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S 41.4175 41.2969 32.5074
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| 54 |
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S 41.5238 41.4483 32.1946
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| 55 |
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| 56 |
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| 57 |
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S 41.5530 41.6962 31.4238
|
| 58 |
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S 41.4304 41.6010 31.3002
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| 59 |
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S 41.3933 41.5260 31.1718
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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 41.0488 41.7245 30.9174
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| 65 |
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S 41.0054 41.7052 30.8651
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| 66 |
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S 41.0149 41.7163 30.8505
|
| 67 |
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S 41.1031 41.7016 30.9014
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| 68 |
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S 41.2035 41.5529 30.9804
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| 69 |
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S 41.3537 41.3891 30.9982
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| 70 |
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S 41.4981 41.3535 30.9982
|
| 71 |
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S 41.5686 41.2739 30.9586
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| 72 |
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S 41.5959 41.1845 30.8931
|
| 73 |
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S 41.5232 41.0591 30.7795
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| 74 |
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S 41.5348 40.8736 30.6909
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| 75 |
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S 41.5504 40.7189 30.6309
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| 76 |
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S 41.5039 40.6330 30.5156
|
| 77 |
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S 41.4061 40.4087 30.4773
|
| 78 |
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S 41.3754 40.3792 30.3701
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| 79 |
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S 41.3068 40.3540 30.3902
|
| 80 |
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S 41.2121 40.4053 30.4429
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| 81 |
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S 41.2220 40.4361 30.5895
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| 82 |
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S 41.3761 40.4351 30.6822
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| 83 |
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S 41.5482 40.3108 30.7991
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| 84 |
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S 41.6606 40.2335 30.8581
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| 85 |
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S 41.7441 40.2381 30.7497
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| 86 |
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S 41.7944 40.1612 30.5749
|
| 87 |
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S 41.8180 40.0238 30.4628
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| 88 |
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S 41.7770 40.0039 30.4504
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| 89 |
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S 41.7039 39.9171 30.4462
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| 90 |
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S 41.7339 39.7809 30.4522
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| 91 |
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S 41.6780 39.6033 30.4493
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| 92 |
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S 41.6251 39.4949 30.3962
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| 93 |
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S 41.5826 39.3706 30.3107
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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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2a9n_ligand_native_121/MCpath32.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
| 1 |
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97
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97
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| 3 |
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| 23 |
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| 28 |
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| 29 |
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| 39 |
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| 48 |
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| 50 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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S 40.6417 42.3720 30.8346
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| 65 |
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S 40.5138 42.5128 30.8260
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| 66 |
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S 40.3213 42.6837 30.7930
|
| 67 |
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S 40.2067 42.8697 30.7485
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| 68 |
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S 40.2350 42.9936 30.5109
|
| 69 |
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S 40.2980 43.0443 30.3503
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| 70 |
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S 40.2974 43.0725 30.1847
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| 71 |
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S 40.3362 43.0863 30.0726
|
| 72 |
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S 40.3204 43.0305 30.0081
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| 73 |
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S 40.4026 43.0491 29.9404
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| 74 |
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S 40.5259 43.0183 29.9132
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| 75 |
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S 40.5874 42.9842 29.8096
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| 76 |
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S 40.5371 42.9386 29.7407
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| 77 |
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S 40.5143 42.8133 29.7215
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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 40.2013 42.1289 29.7314
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| 82 |
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S 40.1554 41.9489 29.6384
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| 83 |
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S 40.0193 41.7270 29.5486
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| 84 |
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S 39.8771 41.5184 29.4483
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| 85 |
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S 39.7715 41.4138 29.3963
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| 86 |
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| 87 |
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S 39.6004 41.1925 29.5487
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| 88 |
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S 39.6391 41.0598 29.6618
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| 89 |
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S 39.7235 40.9957 29.7804
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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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S 39.1951 40.9327 29.3400
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| 99 |
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2a9n_ligand_native_121/MCpath33.xyz
ADDED
|
@@ -0,0 +1,150 @@
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| 1 |
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148
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| 2 |
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148
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S 40.4237 43.7935 33.4339
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| 48 |
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S 40.3886 43.6098 33.0928
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| 60 |
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| 61 |
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| 70 |
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| 72 |
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| 74 |
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| 82 |
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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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| 150 |
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|
2a9n_ligand_native_121/MCpath34.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
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87
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87
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| 32 |
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| 50 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 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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S 40.8001 43.6125 31.2568
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| 74 |
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S 40.6344 43.5970 31.1708
|
| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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S 40.1625 43.2735 29.1582
|
| 89 |
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2a9n_ligand_native_121/MCpath35.xyz
ADDED
|
@@ -0,0 +1,237 @@
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| 1 |
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235
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| 2 |
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235
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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2a9n_ligand_native_121/MCpath36.xyz
ADDED
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| 1 |
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131
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131
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 71 |
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| 90 |
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| 91 |
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| 94 |
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| 99 |
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| 100 |
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| 101 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 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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| 124 |
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| 125 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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|
| 133 |
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S 41.2010 40.4262 29.2895
|
2a9n_ligand_native_121/MCpath37.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
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128
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| 2 |
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128
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| 3 |
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| 4 |
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| 37 |
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| 47 |
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| 48 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 65 |
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| 66 |
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| 67 |
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| 69 |
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| 70 |
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| 74 |
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| 75 |
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| 76 |
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| 81 |
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| 83 |
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| 84 |
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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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| 94 |
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S 40.3456 40.7264 31.5780
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| 95 |
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| 104 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 114 |
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| 115 |
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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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|
2a9n_ligand_native_121/MCpath38.xyz
ADDED
|
@@ -0,0 +1,122 @@
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| 1 |
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120
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| 2 |
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120
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| 3 |
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| 14 |
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| 15 |
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| 18 |
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| 19 |
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| 23 |
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| 24 |
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| 27 |
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| 31 |
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| 32 |
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| 103 |
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| 114 |
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| 116 |
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| 117 |
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| 121 |
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|
| 122 |
+
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|
2a9n_ligand_native_121/MCpath39.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
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128
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| 2 |
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128
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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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| 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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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 40.5976 41.6425 31.6960
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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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| 87 |
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| 88 |
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| 104 |
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| 106 |
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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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|
2a9n_ligand_native_121/MCpath4.xyz
ADDED
|
@@ -0,0 +1,114 @@
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112
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2a9n_ligand_native_121/MCpath40.xyz
ADDED
|
@@ -0,0 +1,196 @@
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194
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2a9n_ligand_native_121/MCpath41.xyz
ADDED
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| 193 |
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| 208 |
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2a9n_ligand_native_121/MCpath42.xyz
ADDED
|
@@ -0,0 +1,162 @@
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160
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2a9n_ligand_native_121/MCpath43.xyz
ADDED
|
@@ -0,0 +1,168 @@
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| 1 |
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166
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166
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2a9n_ligand_native_121/MCpath44.xyz
ADDED
|
@@ -0,0 +1,120 @@
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| 1 |
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118
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118
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| 112 |
+
S 41.4429 40.3364 29.5202
|
| 113 |
+
S 41.5451 40.2786 29.4772
|
| 114 |
+
S 41.4851 40.2725 29.4939
|
| 115 |
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S 41.4208 40.3453 29.5200
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| 116 |
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S 41.3585 40.4365 29.5944
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| 117 |
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S 41.4006 40.5452 29.6019
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| 118 |
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S 41.4524 40.5968 29.4393
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| 119 |
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S 41.4857 40.4929 29.3153
|
| 120 |
+
S 41.4511 40.3168 29.2483
|
2a9n_ligand_native_121/MCpath45.xyz
ADDED
|
@@ -0,0 +1,110 @@
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| 1 |
+
108
|
| 2 |
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108
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| 3 |
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S 41.2411 43.8496 34.0325
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| 4 |
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| 5 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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S 41.3684 43.2399 33.6167
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| 24 |
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S 41.4937 43.2287 33.5388
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| 25 |
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S 41.5227 43.2135 33.4890
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| 26 |
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S 41.5945 43.2678 33.4823
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| 27 |
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S 41.5928 43.2286 33.4854
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| 28 |
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S 41.6474 43.3457 33.5303
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| 29 |
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S 41.7049 43.5058 33.5422
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| 30 |
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S 41.7116 43.5935 33.5043
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| 31 |
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S 41.7238 43.5697 33.4540
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| 32 |
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S 41.7224 43.5409 33.3689
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| 33 |
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S 41.6248 43.5515 33.3251
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| 34 |
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| 35 |
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S 41.4451 43.5983 33.5051
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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 41.4767 43.3594 33.3140
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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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S 41.3396 43.3236 31.3668
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| 67 |
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S 41.2982 43.2947 31.0011
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| 68 |
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S 41.1139 43.2871 30.8601
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| 69 |
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S 41.0435 43.2905 30.8504
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| 70 |
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S 41.0302 43.3297 30.8857
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| 71 |
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S 40.9582 43.4529 31.0164
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| 72 |
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S 40.7845 43.5917 31.2399
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| 73 |
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S 40.5910 43.7437 31.3728
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| 74 |
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S 40.4367 43.7167 31.4748
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| 75 |
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S 40.3450 43.6487 31.5192
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| 76 |
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S 40.2087 43.6149 31.5045
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| 77 |
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S 40.1412 43.5900 31.4449
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| 78 |
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S 40.0444 43.6673 31.3064
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| 79 |
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S 40.0533 43.6480 31.0928
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| 80 |
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S 40.1804 43.5611 30.9161
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| 81 |
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S 40.2446 43.4630 30.7609
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| 82 |
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S 40.1639 43.3245 30.6065
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| 83 |
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S 40.1704 43.2926 30.4578
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| 84 |
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S 40.2213 43.3048 30.3275
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| 85 |
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S 40.2661 43.2710 30.2269
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| 86 |
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S 40.3914 43.2337 30.1161
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| 87 |
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S 40.5021 43.2501 30.0219
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| 88 |
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S 40.5405 43.3108 29.8995
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| 89 |
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S 40.5708 43.3553 29.7890
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| 90 |
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S 40.5450 43.4088 29.6846
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| 91 |
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S 40.3577 43.4796 29.6507
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| 92 |
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S 40.4123 43.6331 29.5553
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| 93 |
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S 40.4388 43.7113 29.5703
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| 94 |
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S 40.5155 43.7365 29.5808
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| 95 |
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S 40.4991 43.7358 29.6437
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| 96 |
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S 40.5438 43.7050 29.8209
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| 97 |
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S 40.6644 43.6961 29.8611
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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S 40.6995 43.3966 28.7059
|
| 109 |
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S 40.6517 43.3897 28.4897
|
| 110 |
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S 40.4807 43.4158 28.3081
|
2a9n_ligand_native_121/MCpath46.xyz
ADDED
|
@@ -0,0 +1,233 @@
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|
| 1 |
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231
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| 2 |
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231
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| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 39 |
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| 66 |
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S 39.9641 44.9775 32.6603
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| 74 |
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S 40.5185 45.2882 33.4061
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| 75 |
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S 40.6417 45.3783 33.5241
|
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| 216 |
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| 230 |
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| 232 |
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| 233 |
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|
2a9n_ligand_native_121/MCpath47.xyz
ADDED
|
@@ -0,0 +1,91 @@
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| 1 |
+
89
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| 2 |
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89
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| 32 |
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| 40 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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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 41.5535 43.5700 32.0464
|
| 62 |
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S 41.6043 43.4344 31.8136
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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S 41.4636 42.9366 31.1878
|
| 67 |
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S 41.3121 42.8357 31.0560
|
| 68 |
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S 41.2120 42.8883 31.0051
|
| 69 |
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S 41.2335 42.9200 30.9150
|
| 70 |
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S 41.2104 42.9392 30.8458
|
| 71 |
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S 41.1363 43.0538 30.8327
|
| 72 |
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S 41.0367 43.1534 30.7664
|
| 73 |
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S 40.8682 43.2543 30.6958
|
| 74 |
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S 40.6267 43.4474 30.8021
|
| 75 |
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S 40.4340 43.5387 30.8945
|
| 76 |
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S 40.3764 43.5058 30.8392
|
| 77 |
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S 40.3226 43.5241 30.6158
|
| 78 |
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S 40.2137 43.4950 30.4018
|
| 79 |
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S 40.1298 43.5326 30.2360
|
| 80 |
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S 40.1391 43.6045 30.1089
|
| 81 |
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S 40.2318 43.6302 30.0718
|
| 82 |
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S 40.3085 43.5966 30.0723
|
| 83 |
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|
| 84 |
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|
| 85 |
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S 40.5469 43.3740 30.0053
|
| 86 |
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S 40.4609 43.3485 30.0093
|
| 87 |
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S 40.3944 43.3727 30.0153
|
| 88 |
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S 40.4433 43.2402 29.8670
|
| 89 |
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S 40.4636 43.0879 29.6190
|
| 90 |
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S 40.4011 42.8086 29.4312
|
| 91 |
+
S 40.3726 42.5255 29.3099
|
2a9n_ligand_native_121/MCpath48.xyz
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
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135
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| 2 |
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135
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| 3 |
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| 4 |
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| 75 |
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| 137 |
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2a9n_ligand_native_121/MCpath49.xyz
ADDED
|
@@ -0,0 +1,131 @@
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|
| 1 |
+
129
|
| 2 |
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129
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| 3 |
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| 4 |
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| 5 |
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| 8 |
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| 9 |
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| 18 |
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| 19 |
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 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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| 47 |
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| 48 |
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| 50 |
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| 55 |
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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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| 77 |
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| 78 |
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| 80 |
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| 118 |
+
S 40.5360 40.8071 30.5202
|
| 119 |
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S 40.6097 40.7016 30.4526
|
| 120 |
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S 40.7430 40.6650 30.3526
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| 121 |
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S 40.8126 40.6058 30.1996
|
| 122 |
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S 40.7654 40.5397 30.1131
|
| 123 |
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| 124 |
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S 40.7863 40.5058 29.9754
|
| 125 |
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S 40.7153 40.4934 29.8875
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| 126 |
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S 40.7145 40.4719 29.8587
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| 127 |
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S 40.7016 40.4515 29.7691
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| 128 |
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S 40.7461 40.5320 29.5649
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| 129 |
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S 40.7453 40.6331 29.4026
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| 130 |
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S 40.7283 40.7361 29.3132
|
| 131 |
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S 40.6855 40.7862 29.2121
|
2a9n_ligand_native_121/MCpath5.xyz
ADDED
|
@@ -0,0 +1,119 @@
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|
| 1 |
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117
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| 2 |
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117
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 9 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 37 |
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| 39 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 55 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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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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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 88 |
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S 40.4847 41.5814 31.2536
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| 89 |
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S 40.5175 41.6892 31.1399
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| 90 |
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S 40.5462 41.8284 30.9873
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S 40.6103 41.9484 30.8056
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| 92 |
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S 40.6197 41.9875 30.6937
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| 93 |
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S 40.6187 41.9177 30.5428
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| 94 |
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S 40.5751 41.8275 30.3496
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| 95 |
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| 98 |
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| 99 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 106 |
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| 107 |
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| 108 |
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S 40.5830 41.7671 29.8884
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| 109 |
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S 40.5233 41.8607 29.9347
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| 110 |
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S 40.5083 41.8951 29.8775
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| 111 |
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S 40.4923 41.8936 29.8843
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 118 |
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| 119 |
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|
2a9n_ligand_native_121/MCpath50.xyz
ADDED
|
@@ -0,0 +1,110 @@
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| 1 |
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108
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| 2 |
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108
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| 3 |
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| 101 |
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S 41.5811 40.4632 30.3032
|
| 102 |
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S 41.6456 40.4405 30.2501
|
| 103 |
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S 41.7029 40.4543 30.1090
|
| 104 |
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S 41.7561 40.4153 29.9052
|
| 105 |
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S 41.6949 40.3855 29.8074
|
| 106 |
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S 41.5498 40.4057 29.6978
|
| 107 |
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S 41.3831 40.4695 29.5965
|
| 108 |
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S 41.2699 40.4618 29.5207
|
| 109 |
+
S 41.1756 40.4527 29.3727
|
| 110 |
+
S 41.2117 40.4965 29.2303
|
2a9n_ligand_native_121/MCpath6.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
+
128
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| 2 |
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128
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| 3 |
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| 4 |
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| 5 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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S 41.5507 42.0267 33.5328
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| 33 |
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| 34 |
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S 41.6134 41.9066 33.2945
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| 35 |
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| 36 |
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S 41.6367 42.0236 33.4559
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| 37 |
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S 41.5749 42.0629 33.5733
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| 38 |
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| 39 |
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S 41.5569 41.9077 33.7618
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| 40 |
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S 41.5657 41.8753 33.7934
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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S 41.4436 40.9690 33.3924
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| 46 |
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S 41.4353 41.0045 33.3887
|
| 47 |
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S 41.4268 41.0838 33.2898
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| 48 |
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S 41.4424 41.1583 33.2627
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| 49 |
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| 50 |
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S 41.5359 40.8561 33.2975
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| 51 |
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S 41.6472 40.6990 33.3949
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| 52 |
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S 41.6726 40.6615 33.4831
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| 53 |
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S 41.6230 40.6556 33.4927
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| 54 |
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S 41.5353 40.6284 33.4761
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| 55 |
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S 41.5624 40.5877 33.4336
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| 56 |
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S 41.5451 40.5035 33.4590
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| 57 |
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S 41.4819 40.5306 33.4282
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| 58 |
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S 41.4449 40.6014 33.3823
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| 59 |
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S 41.5276 40.6698 33.2734
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| 60 |
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S 41.6031 40.6899 33.3713
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| 61 |
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S 41.6446 40.7287 33.5824
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| 62 |
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S 41.5278 40.7335 33.6517
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| 63 |
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S 41.4935 40.6895 33.5679
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| 64 |
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S 41.4340 40.6077 33.4913
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| 65 |
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S 41.4236 40.5675 33.4461
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| 66 |
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S 41.4346 40.5464 33.3266
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| 67 |
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S 41.3428 40.4348 33.1582
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| 68 |
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S 41.2701 40.4099 32.8254
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| 69 |
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S 41.3184 40.3618 32.4435
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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S 41.6745 40.2712 30.9640
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| 75 |
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S 41.8435 40.2708 30.8652
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| 76 |
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S 41.8562 40.4224 30.9112
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| 77 |
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S 41.7387 40.5450 31.0591
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| 78 |
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| 79 |
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| 80 |
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S 41.5711 40.9138 31.1711
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| 81 |
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S 41.6179 41.0100 31.2450
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| 82 |
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S 41.6011 41.1330 31.2308
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| 83 |
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S 41.5179 41.2531 31.2551
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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S 41.2930 42.3836 31.3803
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| 90 |
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S 41.3687 42.4693 31.3621
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| 91 |
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| 96 |
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| 101 |
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| 102 |
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| 104 |
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| 105 |
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| 106 |
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S 40.7606 43.4201 30.7913
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| 107 |
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S 40.6292 43.3989 30.7098
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| 108 |
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S 40.4470 43.4762 30.6322
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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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| 116 |
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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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S 40.3368 42.4252 29.4014
|
| 130 |
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S 40.3710 42.3757 29.2144
|
2a9n_ligand_native_121/MCpath7.xyz
ADDED
|
@@ -0,0 +1,113 @@
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|
| 1 |
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111
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| 2 |
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111
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| 3 |
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| 90 |
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S 40.3794 43.2422 30.3564
|
| 91 |
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S 40.4350 43.3103 30.4097
|
| 92 |
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S 40.3180 43.3485 30.4253
|
| 93 |
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S 40.2551 43.3777 30.3583
|
| 94 |
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S 40.2939 43.4065 30.2176
|
| 95 |
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S 40.3117 43.4161 29.9735
|
| 96 |
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S 40.2572 43.4208 29.7444
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| 97 |
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S 40.2381 43.3010 29.5907
|
| 98 |
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|
| 99 |
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S 40.1783 43.1184 29.4618
|
| 100 |
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S 40.2041 43.1644 29.4613
|
| 101 |
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S 40.3015 43.1988 29.4874
|
| 102 |
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S 40.3018 43.2710 29.4874
|
| 103 |
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S 40.3277 43.3034 29.4359
|
| 104 |
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|
| 105 |
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S 40.4473 43.3415 29.2914
|
| 106 |
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S 40.5311 43.3412 29.1696
|
| 107 |
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S 40.5515 43.3806 29.0078
|
| 108 |
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S 40.4927 43.5003 28.9074
|
| 109 |
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|
| 110 |
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| 111 |
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|
| 112 |
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S 40.1370 43.8050 28.3455
|
| 113 |
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S 40.1882 43.7536 28.2587
|
2a9n_ligand_native_121/MCpath8.xyz
ADDED
|
@@ -0,0 +1,121 @@
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|
| 1 |
+
119
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| 2 |
+
119
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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S 41.4795 43.5726 33.6762
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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| 65 |
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|
| 66 |
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| 67 |
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| 68 |
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|
| 69 |
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S 40.4245 40.8544 33.0524
|
| 70 |
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S 40.5193 40.9577 32.8034
|
| 71 |
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S 40.5164 41.0514 32.5370
|
| 72 |
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S 40.4706 41.0557 32.3497
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| 73 |
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S 40.3391 41.0136 32.2232
|
| 74 |
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|
| 75 |
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S 40.4367 40.8687 32.0513
|
| 76 |
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S 40.4120 40.7380 31.9637
|
| 77 |
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S 40.4209 40.7627 31.7689
|
| 78 |
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S 40.4773 40.8005 31.5316
|
| 79 |
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S 40.4837 40.7623 31.3417
|
| 80 |
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S 40.6204 40.6627 31.1992
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| 81 |
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S 40.7472 40.5923 31.2732
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| 82 |
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S 40.7928 40.4985 31.3754
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| 83 |
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S 40.7206 40.4528 31.4341
|
| 84 |
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|
| 85 |
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S 40.8901 40.3765 31.2984
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| 86 |
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S 40.8499 40.3414 31.2202
|
| 87 |
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|
| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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|
| 93 |
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|
| 94 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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|
| 100 |
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|
| 101 |
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| 102 |
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| 103 |
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S 40.3519 40.5992 30.0259
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| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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S 39.8072 40.4736 29.7215
|
| 109 |
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|
| 110 |
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S 39.3019 40.5437 29.7082
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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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