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- .gitattributes +50 -0
- 4yxo_ligand_native_264/MCpath1.xyz +141 -0
- 4yxo_ligand_native_264/MCpath10.xyz +62 -0
- 4yxo_ligand_native_264/MCpath11.xyz +104 -0
- 4yxo_ligand_native_264/MCpath12.xyz +56 -0
- 4yxo_ligand_native_264/MCpath13.xyz +38 -0
- 4yxo_ligand_native_264/MCpath14.xyz +35 -0
- 4yxo_ligand_native_264/MCpath15.xyz +41 -0
- 4yxo_ligand_native_264/MCpath16.xyz +39 -0
- 4yxo_ligand_native_264/MCpath17.xyz +112 -0
- 4yxo_ligand_native_264/MCpath18.xyz +93 -0
- 4yxo_ligand_native_264/MCpath19.xyz +52 -0
- 4yxo_ligand_native_264/MCpath2.xyz +65 -0
- 4yxo_ligand_native_264/MCpath20.xyz +66 -0
- 4yxo_ligand_native_264/MCpath21.xyz +32 -0
- 4yxo_ligand_native_264/MCpath22.xyz +67 -0
- 4yxo_ligand_native_264/MCpath23.xyz +42 -0
- 4yxo_ligand_native_264/MCpath24.xyz +69 -0
- 4yxo_ligand_native_264/MCpath25.xyz +74 -0
- 4yxo_ligand_native_264/MCpath26.xyz +60 -0
- 4yxo_ligand_native_264/MCpath27.xyz +99 -0
- 4yxo_ligand_native_264/MCpath28.xyz +66 -0
- 4yxo_ligand_native_264/MCpath29.xyz +121 -0
- 4yxo_ligand_native_264/MCpath3.xyz +134 -0
- 4yxo_ligand_native_264/MCpath30.xyz +57 -0
- 4yxo_ligand_native_264/MCpath31.xyz +120 -0
- 4yxo_ligand_native_264/MCpath32.xyz +95 -0
- 4yxo_ligand_native_264/MCpath33.xyz +85 -0
- 4yxo_ligand_native_264/MCpath34.xyz +46 -0
- 4yxo_ligand_native_264/MCpath35.xyz +146 -0
- 4yxo_ligand_native_264/MCpath36.xyz +81 -0
- 4yxo_ligand_native_264/MCpath37.xyz +101 -0
- 4yxo_ligand_native_264/MCpath38.xyz +94 -0
- 4yxo_ligand_native_264/MCpath39.xyz +36 -0
- 4yxo_ligand_native_264/MCpath4.xyz +56 -0
- 4yxo_ligand_native_264/MCpath40.xyz +64 -0
- 4yxo_ligand_native_264/MCpath41.xyz +38 -0
- 4yxo_ligand_native_264/MCpath42.xyz +175 -0
- 4yxo_ligand_native_264/MCpath43.xyz +65 -0
- 4yxo_ligand_native_264/MCpath44.xyz +52 -0
- 4yxo_ligand_native_264/MCpath45.xyz +105 -0
- 4yxo_ligand_native_264/MCpath46.xyz +89 -0
- 4yxo_ligand_native_264/MCpath47.xyz +61 -0
- 4yxo_ligand_native_264/MCpath48.xyz +87 -0
- 4yxo_ligand_native_264/MCpath49.xyz +55 -0
- 4yxo_ligand_native_264/MCpath5.xyz +37 -0
- 4yxo_ligand_native_264/MCpath50.xyz +81 -0
- 4yxo_ligand_native_264/MCpath6.xyz +79 -0
- 4yxo_ligand_native_264/MCpath7.xyz +54 -0
- 4yxo_ligand_native_264/MCpath8.xyz +40 -0
.gitattributes
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4xe0_ligand_native_407/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4xe0_ligand_native_407/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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4xe0_ligand_native_407/system.pdb filter=lfs diff=lfs merge=lfs -text
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4xe0_ligand_native_407/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4xe0_ligand_native_407/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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4xe0_ligand_native_407/system.pdb filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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4yxo_ligand_native_264/MCpath1.xyz
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S 50.9489 51.4076 47.8937
|
| 103 |
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|
| 104 |
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S 50.7395 50.6485 47.9280
|
| 105 |
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S 50.5560 50.4586 47.7105
|
| 106 |
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S 50.6746 50.5315 47.5779
|
| 107 |
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S 50.8322 50.7158 47.2932
|
| 108 |
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S 51.0588 50.8279 46.9272
|
| 109 |
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S 51.1115 50.9238 46.5718
|
| 110 |
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S 51.1086 51.0071 46.2731
|
| 111 |
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S 51.2227 51.0112 46.1995
|
| 112 |
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S 51.1127 51.0723 46.2117
|
| 113 |
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S 50.9455 51.2046 46.2500
|
| 114 |
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S 50.8776 51.1966 46.3219
|
| 115 |
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S 50.7048 51.2578 46.4358
|
| 116 |
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S 50.4982 51.3931 46.2686
|
| 117 |
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S 50.1562 51.6642 46.1251
|
| 118 |
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S 49.8269 51.8495 45.9191
|
| 119 |
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S 49.4999 51.8373 45.6814
|
| 120 |
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S 49.2548 51.7944 45.5979
|
| 121 |
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S 49.2327 51.7930 45.5021
|
| 122 |
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S 49.1591 51.7207 45.4561
|
| 123 |
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S 49.1015 51.6773 45.3951
|
| 124 |
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S 49.1742 51.4955 45.3752
|
| 125 |
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S 49.1519 51.2682 45.5790
|
| 126 |
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S 49.2350 51.1094 45.7058
|
| 127 |
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S 49.2844 50.9415 45.7827
|
| 128 |
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S 49.2786 50.9655 45.7658
|
| 129 |
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S 49.4189 51.0495 45.7543
|
| 130 |
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S 49.5879 51.1484 45.8121
|
| 131 |
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S 49.6183 51.2468 45.9075
|
| 132 |
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S 49.6521 51.2754 45.9832
|
| 133 |
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S 49.8199 51.1221 46.0412
|
| 134 |
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S 49.7898 51.0854 46.0238
|
| 135 |
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S 49.6004 51.2401 45.8626
|
| 136 |
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S 49.4307 51.3825 45.8833
|
| 137 |
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S 49.1981 51.4472 45.9084
|
| 138 |
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S 49.1491 51.6260 45.8629
|
| 139 |
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|
| 140 |
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S 49.2748 52.3333 45.4377
|
| 141 |
+
S 49.3949 53.1144 45.4226
|
4yxo_ligand_native_264/MCpath10.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 1 |
+
60
|
| 2 |
+
60
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| 14 |
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S 49.3781 48.3801 49.4908
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| 15 |
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|
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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|
| 26 |
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S 49.2970 48.5557 49.8396
|
| 27 |
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S 49.5266 48.7277 49.9171
|
| 28 |
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S 49.7166 48.8279 49.8838
|
| 29 |
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S 49.6701 49.0862 49.7828
|
| 30 |
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S 49.3903 49.7079 49.5357
|
| 31 |
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S 49.3986 50.2422 49.2255
|
| 32 |
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S 49.7128 50.5913 49.0946
|
| 33 |
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S 50.0379 51.0016 48.9955
|
| 34 |
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S 50.2223 51.1331 48.7721
|
| 35 |
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S 50.3417 51.1814 48.6584
|
| 36 |
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S 50.4597 51.2031 48.6261
|
| 37 |
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S 50.5626 50.9912 48.6015
|
| 38 |
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S 50.5650 50.6935 48.6038
|
| 39 |
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S 50.4731 50.3659 48.5491
|
| 40 |
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S 50.3235 50.1582 48.6099
|
| 41 |
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S 50.2931 49.9445 48.7270
|
| 42 |
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S 50.3102 49.8220 48.8631
|
| 43 |
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S 50.4673 49.9761 48.8845
|
| 44 |
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S 50.4951 50.2273 48.7267
|
| 45 |
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S 50.6175 50.3776 48.4551
|
| 46 |
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S 50.8399 50.5282 48.2532
|
| 47 |
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S 50.9332 50.6414 48.0648
|
| 48 |
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S 50.8876 50.7772 48.1074
|
| 49 |
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S 50.8195 50.9890 48.2572
|
| 50 |
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S 50.5734 51.3376 48.2821
|
| 51 |
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|
| 52 |
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S 50.1890 52.1073 48.4734
|
| 53 |
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S 50.2663 52.2780 48.5445
|
| 54 |
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S 50.3506 52.4853 48.5733
|
| 55 |
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S 50.4728 52.6740 48.5440
|
| 56 |
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S 50.6841 52.7637 48.4239
|
| 57 |
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|
| 58 |
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|
| 59 |
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S 51.1310 52.9020 48.2102
|
| 60 |
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|
| 61 |
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S 51.4330 52.8844 48.0881
|
| 62 |
+
S 51.5931 52.9102 48.0089
|
4yxo_ligand_native_264/MCpath11.xyz
ADDED
|
@@ -0,0 +1,104 @@
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|
| 1 |
+
102
|
| 2 |
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102
|
| 3 |
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| 4 |
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|
| 12 |
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|
| 13 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 40 |
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| 41 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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|
| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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S 51.9025 51.1744 49.7795
|
| 69 |
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S 52.2991 51.6072 49.7264
|
| 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 52.9577 52.4611 49.2230
|
| 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 51.3957 52.2976 50.7132
|
| 89 |
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S 51.4480 52.4822 51.0368
|
| 90 |
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| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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|
| 103 |
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|
| 104 |
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|
4yxo_ligand_native_264/MCpath12.xyz
ADDED
|
@@ -0,0 +1,56 @@
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|
| 1 |
+
54
|
| 2 |
+
54
|
| 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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S 49.5313 49.0687 49.4704
|
| 15 |
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|
| 16 |
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S 49.1589 49.1612 49.8153
|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 49.1512 49.5070 49.6678
|
| 21 |
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|
| 22 |
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S 49.2223 49.6287 49.7887
|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 49.5517 49.4791 49.6842
|
| 27 |
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S 49.5132 49.4972 49.6718
|
| 28 |
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S 49.4879 49.4952 49.6660
|
| 29 |
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S 49.4543 49.4656 49.6398
|
| 30 |
+
S 49.5129 49.4414 49.5619
|
| 31 |
+
S 49.4268 49.3196 49.5213
|
| 32 |
+
S 49.3579 49.2039 49.5821
|
| 33 |
+
S 49.2833 49.2249 49.5315
|
| 34 |
+
S 49.2606 49.2646 49.5784
|
| 35 |
+
S 49.2933 49.3305 49.5464
|
| 36 |
+
S 49.3898 49.5516 49.7227
|
| 37 |
+
S 49.3842 49.8932 49.7834
|
| 38 |
+
S 49.4176 50.3846 49.7996
|
| 39 |
+
S 49.4629 51.1608 49.7331
|
| 40 |
+
S 49.6502 51.7645 49.6347
|
| 41 |
+
S 49.7117 52.0593 49.5421
|
| 42 |
+
S 49.7046 52.2668 49.5207
|
| 43 |
+
S 49.7081 52.3109 49.6196
|
| 44 |
+
S 49.6760 52.0868 49.6920
|
| 45 |
+
S 49.6174 51.8552 49.8348
|
| 46 |
+
S 49.7209 51.8080 49.8347
|
| 47 |
+
S 49.8194 51.8938 49.6960
|
| 48 |
+
S 49.8421 52.0252 49.5484
|
| 49 |
+
S 49.7974 52.0852 49.3319
|
| 50 |
+
S 49.8821 52.3101 49.2695
|
| 51 |
+
S 49.9702 52.5070 49.2546
|
| 52 |
+
S 50.3304 52.6089 49.1958
|
| 53 |
+
S 50.8311 52.6913 48.9148
|
| 54 |
+
S 51.3146 52.8001 48.5917
|
| 55 |
+
S 51.5766 52.8975 48.2192
|
| 56 |
+
S 51.7722 52.9451 47.8218
|
4yxo_ligand_native_264/MCpath13.xyz
ADDED
|
@@ -0,0 +1,38 @@
|
|
|
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|
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|
|
|
|
| 1 |
+
36
|
| 2 |
+
36
|
| 3 |
+
S 49.3613 49.0174 49.3609
|
| 4 |
+
S 49.2578 49.0600 49.3761
|
| 5 |
+
S 49.3175 49.0708 49.4988
|
| 6 |
+
S 49.3209 49.1141 49.5214
|
| 7 |
+
S 49.3512 49.1424 49.5593
|
| 8 |
+
S 49.4168 49.2010 49.6899
|
| 9 |
+
S 49.3625 49.2108 49.6838
|
| 10 |
+
S 49.3207 49.1824 49.4195
|
| 11 |
+
S 49.4421 49.1972 49.2000
|
| 12 |
+
S 49.4684 49.3833 49.0054
|
| 13 |
+
S 49.5240 49.6556 48.8041
|
| 14 |
+
S 49.6138 49.7714 48.6910
|
| 15 |
+
S 49.7886 49.7223 48.6554
|
| 16 |
+
S 49.9810 49.6934 48.6267
|
| 17 |
+
S 50.2694 49.6905 48.5233
|
| 18 |
+
S 50.5507 49.7487 48.5391
|
| 19 |
+
S 50.7464 49.9900 48.5771
|
| 20 |
+
S 50.7685 50.2010 48.5732
|
| 21 |
+
S 50.6123 50.3250 48.4584
|
| 22 |
+
S 50.4904 50.5767 48.3855
|
| 23 |
+
S 50.4909 50.8254 48.2846
|
| 24 |
+
S 50.3085 51.0161 48.2203
|
| 25 |
+
S 50.2325 51.1633 48.1206
|
| 26 |
+
S 50.1994 51.1898 48.0580
|
| 27 |
+
S 50.3719 51.2654 47.9874
|
| 28 |
+
S 50.5546 51.3584 47.8066
|
| 29 |
+
S 50.6771 51.5903 47.6038
|
| 30 |
+
S 50.8514 51.6781 47.4589
|
| 31 |
+
S 51.0555 51.7245 47.3776
|
| 32 |
+
S 51.2451 51.8263 47.2175
|
| 33 |
+
S 51.3779 52.0701 47.1875
|
| 34 |
+
S 51.5054 52.3404 47.3220
|
| 35 |
+
S 51.6250 52.5296 47.2787
|
| 36 |
+
S 51.8183 52.6628 47.2678
|
| 37 |
+
S 51.8145 52.8235 47.2433
|
| 38 |
+
S 51.8221 52.9892 47.1111
|
4yxo_ligand_native_264/MCpath14.xyz
ADDED
|
@@ -0,0 +1,35 @@
|
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|
| 1 |
+
33
|
| 2 |
+
33
|
| 3 |
+
S 49.7617 49.0070 49.4112
|
| 4 |
+
S 49.7231 49.0752 49.5239
|
| 5 |
+
S 49.8187 49.1213 49.6263
|
| 6 |
+
S 49.9055 49.1044 49.4908
|
| 7 |
+
S 49.9463 49.1456 49.3871
|
| 8 |
+
S 49.9156 49.2247 49.2517
|
| 9 |
+
S 49.9741 49.3171 49.2598
|
| 10 |
+
S 49.9847 49.2675 49.3097
|
| 11 |
+
S 50.0343 49.2897 49.3991
|
| 12 |
+
S 50.1020 49.4542 49.4166
|
| 13 |
+
S 50.1460 49.5719 49.2274
|
| 14 |
+
S 50.3260 49.7156 49.1066
|
| 15 |
+
S 50.4739 49.8221 49.0012
|
| 16 |
+
S 50.6298 49.9175 48.8098
|
| 17 |
+
S 50.6750 50.1538 48.6327
|
| 18 |
+
S 50.5571 50.3712 48.4379
|
| 19 |
+
S 50.5091 50.5844 48.3659
|
| 20 |
+
S 50.6547 50.8330 48.3487
|
| 21 |
+
S 50.9834 51.1397 48.3982
|
| 22 |
+
S 51.3220 51.3515 48.5252
|
| 23 |
+
S 51.5380 51.5413 48.6139
|
| 24 |
+
S 51.5517 51.6254 48.5844
|
| 25 |
+
S 51.5329 51.7090 48.5534
|
| 26 |
+
S 51.4065 51.7606 48.4734
|
| 27 |
+
S 51.2801 51.8703 48.4182
|
| 28 |
+
S 51.2282 52.0676 48.4048
|
| 29 |
+
S 51.2295 52.3800 48.3545
|
| 30 |
+
S 51.2302 52.7525 48.3505
|
| 31 |
+
S 51.2770 53.1322 48.2524
|
| 32 |
+
S 51.4595 53.3273 48.0973
|
| 33 |
+
S 51.5895 53.5184 48.1013
|
| 34 |
+
S 51.5426 53.6908 48.1692
|
| 35 |
+
S 51.4187 53.8318 48.2898
|
4yxo_ligand_native_264/MCpath15.xyz
ADDED
|
@@ -0,0 +1,41 @@
|
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|
| 1 |
+
39
|
| 2 |
+
39
|
| 3 |
+
S 49.6910 49.2616 49.2823
|
| 4 |
+
S 49.7276 49.2433 49.2926
|
| 5 |
+
S 49.7047 49.2474 49.3144
|
| 6 |
+
S 49.7162 49.1682 49.3870
|
| 7 |
+
S 49.7244 49.1146 49.3477
|
| 8 |
+
S 49.6590 49.1269 49.4076
|
| 9 |
+
S 49.5782 49.2070 49.4560
|
| 10 |
+
S 49.4582 49.1927 49.4256
|
| 11 |
+
S 49.3626 49.1830 49.5887
|
| 12 |
+
S 49.3823 49.2550 49.8217
|
| 13 |
+
S 49.3068 49.3369 49.8374
|
| 14 |
+
S 49.3224 49.4254 49.7992
|
| 15 |
+
S 49.3281 49.6048 49.4637
|
| 16 |
+
S 49.5019 49.7620 49.3191
|
| 17 |
+
S 49.6033 49.8737 49.1404
|
| 18 |
+
S 49.7236 50.0485 48.9495
|
| 19 |
+
S 49.7911 50.4676 48.8870
|
| 20 |
+
S 49.7813 50.8884 48.6268
|
| 21 |
+
S 49.9650 51.0512 48.4065
|
| 22 |
+
S 50.2126 51.0751 48.2169
|
| 23 |
+
S 50.5766 51.1362 47.9578
|
| 24 |
+
S 50.9390 51.1590 47.7603
|
| 25 |
+
S 51.0186 51.1308 47.4767
|
| 26 |
+
S 51.0658 51.0102 47.1816
|
| 27 |
+
S 51.1071 50.9549 47.1962
|
| 28 |
+
S 51.0586 50.9281 47.3162
|
| 29 |
+
S 51.1597 50.9421 47.3774
|
| 30 |
+
S 51.1859 50.9308 47.4144
|
| 31 |
+
S 51.2643 51.0018 47.4390
|
| 32 |
+
S 51.3456 51.0345 47.5619
|
| 33 |
+
S 51.3334 51.1991 47.7029
|
| 34 |
+
S 51.3913 51.3116 47.8489
|
| 35 |
+
S 51.5654 51.3928 47.8538
|
| 36 |
+
S 51.6733 51.5174 47.8344
|
| 37 |
+
S 51.6774 51.6945 47.7313
|
| 38 |
+
S 51.7441 51.9066 47.6340
|
| 39 |
+
S 51.7262 52.1994 47.5898
|
| 40 |
+
S 51.7081 52.6742 47.5783
|
| 41 |
+
S 51.9060 53.2071 47.5076
|
4yxo_ligand_native_264/MCpath16.xyz
ADDED
|
@@ -0,0 +1,39 @@
|
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|
| 1 |
+
37
|
| 2 |
+
37
|
| 3 |
+
S 49.5921 49.2792 49.1575
|
| 4 |
+
S 49.6652 49.3110 49.2740
|
| 5 |
+
S 49.7554 49.3468 49.3623
|
| 6 |
+
S 49.8727 49.3577 49.3236
|
| 7 |
+
S 49.9720 49.3244 49.2638
|
| 8 |
+
S 50.0176 49.3148 49.2249
|
| 9 |
+
S 50.0784 49.5033 49.2087
|
| 10 |
+
S 50.1567 49.7084 49.2017
|
| 11 |
+
S 50.1808 49.8356 49.2757
|
| 12 |
+
S 50.0623 49.8431 49.1242
|
| 13 |
+
S 50.1702 49.7917 49.0125
|
| 14 |
+
S 50.4713 49.6365 48.8035
|
| 15 |
+
S 50.5835 49.5304 48.5939
|
| 16 |
+
S 50.5760 49.4948 48.4826
|
| 17 |
+
S 50.4889 49.4773 48.3997
|
| 18 |
+
S 50.3684 49.6643 48.4182
|
| 19 |
+
S 50.4218 49.8520 48.4376
|
| 20 |
+
S 50.4076 50.1115 48.4199
|
| 21 |
+
S 50.4484 50.5522 48.3668
|
| 22 |
+
S 50.5805 51.1120 48.2411
|
| 23 |
+
S 50.6406 51.4953 48.2031
|
| 24 |
+
S 50.6119 51.8605 48.1009
|
| 25 |
+
S 50.6084 52.2790 47.8491
|
| 26 |
+
S 50.7121 52.5564 47.6883
|
| 27 |
+
S 50.7820 52.7217 47.5104
|
| 28 |
+
S 50.9187 52.8607 47.5573
|
| 29 |
+
S 51.0036 52.8796 47.6911
|
| 30 |
+
S 51.1480 52.7144 47.8578
|
| 31 |
+
S 51.2590 52.4632 47.8772
|
| 32 |
+
S 51.3909 52.1628 47.6776
|
| 33 |
+
S 51.4566 52.0457 47.4515
|
| 34 |
+
S 51.5297 52.0172 47.2537
|
| 35 |
+
S 51.8023 51.9608 47.2261
|
| 36 |
+
S 51.9499 52.1223 47.2249
|
| 37 |
+
S 52.1427 52.4721 47.2777
|
| 38 |
+
S 52.5058 52.7967 47.2652
|
| 39 |
+
S 52.7369 53.0713 47.2055
|
4yxo_ligand_native_264/MCpath17.xyz
ADDED
|
@@ -0,0 +1,112 @@
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|
|
|
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|
| 1 |
+
110
|
| 2 |
+
110
|
| 3 |
+
S 49.6078 48.7369 49.6013
|
| 4 |
+
S 49.5214 48.8254 49.4862
|
| 5 |
+
S 49.4541 49.0436 49.4148
|
| 6 |
+
S 49.4995 49.2566 49.3993
|
| 7 |
+
S 49.5960 49.3561 49.4281
|
| 8 |
+
S 49.6957 49.3909 49.4460
|
| 9 |
+
S 49.7275 49.3789 49.3198
|
| 10 |
+
S 49.7332 49.2436 49.2038
|
| 11 |
+
S 49.8070 49.1396 49.1910
|
| 12 |
+
S 49.8785 49.1003 49.2702
|
| 13 |
+
S 49.7505 49.1745 49.2874
|
| 14 |
+
S 49.5467 49.2595 49.3378
|
| 15 |
+
S 49.4327 49.3440 49.4062
|
| 16 |
+
S 49.4721 49.2952 49.5762
|
| 17 |
+
S 49.5917 49.1622 49.5962
|
| 18 |
+
S 49.6298 49.2577 49.5418
|
| 19 |
+
S 49.4746 49.4508 49.3823
|
| 20 |
+
S 49.4466 49.6594 49.5020
|
| 21 |
+
S 49.5257 49.7392 49.4577
|
| 22 |
+
S 49.6982 49.6530 49.4822
|
| 23 |
+
S 49.6975 49.6015 49.5122
|
| 24 |
+
S 49.6325 49.6038 49.5885
|
| 25 |
+
S 49.6498 49.7272 49.7491
|
| 26 |
+
S 49.5654 49.7581 49.9189
|
| 27 |
+
S 49.5429 49.6728 49.9355
|
| 28 |
+
S 49.5471 49.5640 49.8081
|
| 29 |
+
S 49.6759 49.3883 49.7076
|
| 30 |
+
S 49.6429 49.3513 49.6666
|
| 31 |
+
S 49.4250 49.3897 49.7370
|
| 32 |
+
S 49.2279 49.3682 49.7879
|
| 33 |
+
S 49.0240 49.2057 49.7721
|
| 34 |
+
S 48.6396 48.9987 49.7399
|
| 35 |
+
S 48.0759 48.9628 49.9576
|
| 36 |
+
S 47.7773 49.1356 50.2044
|
| 37 |
+
S 47.6323 49.1978 50.3515
|
| 38 |
+
S 47.6167 49.1947 50.5911
|
| 39 |
+
S 47.7355 49.2546 50.6117
|
| 40 |
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S 47.8654 49.2875 50.5444
|
| 41 |
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S 47.9218 49.2400 50.5922
|
| 42 |
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S 47.9616 49.2638 50.5671
|
| 43 |
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S 47.9139 49.1967 50.5984
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| 44 |
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S 47.9176 49.0810 50.6364
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| 45 |
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S 48.0344 49.1457 50.6076
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| 46 |
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S 48.1025 49.2877 50.8219
|
| 47 |
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S 48.1515 49.4605 51.2118
|
| 48 |
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| 49 |
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S 48.2432 49.1509 51.6686
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| 50 |
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S 48.4554 49.0312 51.6301
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| 51 |
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| 52 |
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S 48.4838 49.2109 51.3861
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| 53 |
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S 48.4081 49.3014 51.2866
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| 54 |
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| 55 |
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|
| 56 |
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| 57 |
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S 49.0480 49.3251 51.2268
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| 58 |
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| 59 |
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S 49.3794 49.1094 51.3459
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| 60 |
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S 49.4437 49.0299 51.4574
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| 61 |
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S 49.3833 49.1696 51.5273
|
| 62 |
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S 49.2283 49.3484 51.3911
|
| 63 |
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S 49.1221 49.4910 51.2676
|
| 64 |
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S 49.1012 49.6544 51.2844
|
| 65 |
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S 49.1202 49.7072 51.3562
|
| 66 |
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S 49.1740 49.6897 51.5690
|
| 67 |
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S 49.2056 49.4555 51.5847
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| 68 |
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S 49.3153 49.3111 51.4617
|
| 69 |
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|
| 70 |
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S 49.2599 49.4563 51.4229
|
| 71 |
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S 49.3333 49.4317 51.3768
|
| 72 |
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|
| 73 |
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S 49.3516 49.2334 51.3345
|
| 74 |
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S 49.3377 49.2459 51.3447
|
| 75 |
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S 49.4279 49.3150 51.3864
|
| 76 |
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S 49.5424 49.4257 51.5957
|
| 77 |
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S 49.3177 49.4413 51.6841
|
| 78 |
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S 49.2666 49.5617 51.7386
|
| 79 |
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S 49.4384 49.6903 51.7015
|
| 80 |
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S 49.6426 49.8432 51.7467
|
| 81 |
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S 49.5818 50.1099 51.6400
|
| 82 |
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S 49.3818 50.6739 51.3085
|
| 83 |
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S 49.2725 51.4257 51.0541
|
| 84 |
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S 49.2951 51.7620 50.6798
|
| 85 |
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S 49.4828 52.0503 50.3176
|
| 86 |
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S 49.5577 52.2067 50.0904
|
| 87 |
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S 49.6786 52.2092 49.8533
|
| 88 |
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S 49.7218 52.3084 49.6126
|
| 89 |
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S 49.7334 52.2679 49.3616
|
| 90 |
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S 49.8815 52.1057 49.2528
|
| 91 |
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S 49.8817 52.0930 49.1598
|
| 92 |
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S 49.9519 52.1040 48.8961
|
| 93 |
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S 50.0518 52.1611 48.5776
|
| 94 |
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S 50.0826 52.2243 48.2599
|
| 95 |
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S 50.1883 52.3648 47.9155
|
| 96 |
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S 50.4119 52.4418 47.8015
|
| 97 |
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S 50.7042 52.5660 47.9328
|
| 98 |
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S 50.9124 52.6885 48.0097
|
| 99 |
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S 51.0342 52.9179 48.1906
|
| 100 |
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S 51.1487 52.8884 48.3562
|
| 101 |
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S 51.2241 52.7521 48.5300
|
| 102 |
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S 51.4355 52.6016 48.5350
|
| 103 |
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S 51.6806 52.5909 48.4630
|
| 104 |
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S 51.9029 52.5346 48.1814
|
| 105 |
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S 52.1227 52.4453 48.0375
|
| 106 |
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S 52.1776 52.4582 47.9322
|
| 107 |
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S 52.2886 52.3868 47.8588
|
| 108 |
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S 52.5216 52.2335 47.8137
|
| 109 |
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S 52.6350 52.1525 47.7265
|
| 110 |
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S 52.8452 52.2616 47.3925
|
| 111 |
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S 53.1385 52.3386 47.0899
|
| 112 |
+
S 53.3072 52.3123 46.7717
|
4yxo_ligand_native_264/MCpath18.xyz
ADDED
|
@@ -0,0 +1,93 @@
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| 1 |
+
91
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| 2 |
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91
|
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| 4 |
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|
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| 10 |
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|
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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S 48.6627 49.3159 50.5490
|
| 33 |
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S 48.3585 49.3147 50.2796
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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S 48.3030 49.3478 50.6954
|
| 44 |
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S 48.2370 49.4621 50.7462
|
| 45 |
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|
| 46 |
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|
| 47 |
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S 48.2677 49.5969 50.6731
|
| 48 |
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S 48.2971 49.5921 50.5991
|
| 49 |
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S 48.4474 49.6090 50.5762
|
| 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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S 48.6320 52.0990 50.4611
|
| 60 |
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S 48.8885 52.1504 50.3643
|
| 61 |
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S 49.1641 52.2270 50.2856
|
| 62 |
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S 49.5045 52.2223 50.1800
|
| 63 |
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S 49.7233 52.2211 50.0466
|
| 64 |
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S 49.9235 52.3544 49.9176
|
| 65 |
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S 50.1918 52.4383 49.5622
|
| 66 |
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S 50.4640 52.4265 49.1148
|
| 67 |
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S 50.5762 52.4776 48.9381
|
| 68 |
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S 50.6494 52.5541 48.8455
|
| 69 |
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S 50.8120 52.5973 48.7594
|
| 70 |
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S 51.0634 52.7238 48.6210
|
| 71 |
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S 51.1384 52.7728 48.4289
|
| 72 |
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S 51.1959 52.6690 48.2651
|
| 73 |
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S 51.2587 52.5328 47.9478
|
| 74 |
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S 51.1988 52.4067 47.6379
|
| 75 |
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S 51.0058 52.2864 47.3779
|
| 76 |
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S 50.9655 52.0502 47.2885
|
| 77 |
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S 51.0823 51.9155 47.2498
|
| 78 |
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S 51.2448 51.9537 47.0811
|
| 79 |
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S 51.2756 51.9591 46.9285
|
| 80 |
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S 51.3290 51.8925 46.8246
|
| 81 |
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S 51.4093 51.8620 46.6799
|
| 82 |
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S 51.4101 51.8472 46.7147
|
| 83 |
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S 51.3477 51.7975 46.7508
|
| 84 |
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S 51.3757 51.6486 46.6281
|
| 85 |
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|
| 86 |
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S 51.7550 51.3465 46.6792
|
| 87 |
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S 51.8159 51.3143 46.7482
|
| 88 |
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S 51.7410 51.2756 46.7074
|
| 89 |
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S 51.6649 51.0903 46.5877
|
| 90 |
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S 51.7046 50.9784 46.3401
|
| 91 |
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|
| 92 |
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|
| 93 |
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4yxo_ligand_native_264/MCpath19.xyz
ADDED
|
@@ -0,0 +1,52 @@
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| 1 |
+
50
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50
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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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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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S 50.5830 52.3030 48.4105
|
| 29 |
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S 50.5006 52.3935 48.4933
|
| 30 |
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|
| 31 |
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S 50.4770 52.2194 48.5530
|
| 32 |
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|
| 33 |
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S 50.7035 51.8833 48.7566
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 50.6761 51.6917 48.6725
|
| 38 |
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S 50.7669 51.7872 48.7278
|
| 39 |
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S 50.6958 51.8295 48.6043
|
| 40 |
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S 50.5816 51.8867 48.3296
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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S 52.3021 53.9457 49.6117
|
| 50 |
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|
| 51 |
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|
| 52 |
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|
4yxo_ligand_native_264/MCpath2.xyz
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
63
|
| 2 |
+
63
|
| 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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S 50.4198 50.2112 49.2776
|
| 19 |
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S 50.4822 50.2183 49.4291
|
| 20 |
+
S 50.5905 50.3977 49.5746
|
| 21 |
+
S 50.4533 50.5722 49.6888
|
| 22 |
+
S 50.2283 50.6423 49.9163
|
| 23 |
+
S 50.1368 50.7501 49.9582
|
| 24 |
+
S 50.2647 50.9782 49.8887
|
| 25 |
+
S 50.4989 51.2688 49.4918
|
| 26 |
+
S 50.8920 51.5955 49.0935
|
| 27 |
+
S 51.1884 51.9344 48.8455
|
| 28 |
+
S 51.2958 52.1677 48.6655
|
| 29 |
+
S 51.4107 52.2651 48.5094
|
| 30 |
+
S 51.5425 52.3837 48.3515
|
| 31 |
+
S 51.7386 52.5092 48.3151
|
| 32 |
+
S 51.9004 52.4491 48.2405
|
| 33 |
+
S 51.8300 52.4872 48.0680
|
| 34 |
+
S 51.6483 52.5489 47.9529
|
| 35 |
+
S 51.4451 52.5878 47.7613
|
| 36 |
+
S 51.3078 52.5535 47.4323
|
| 37 |
+
S 51.2841 52.4489 47.1948
|
| 38 |
+
S 51.1915 52.4777 46.9911
|
| 39 |
+
S 50.9921 52.5130 46.8046
|
| 40 |
+
S 50.7687 52.4373 46.8854
|
| 41 |
+
S 50.4795 52.2655 47.0721
|
| 42 |
+
S 50.1612 52.1809 47.2721
|
| 43 |
+
S 49.8142 52.2078 47.3977
|
| 44 |
+
S 49.6341 52.2847 47.6287
|
| 45 |
+
S 49.4825 52.1993 47.9826
|
| 46 |
+
S 49.2894 52.0584 48.3458
|
| 47 |
+
S 49.3306 52.1737 48.7506
|
| 48 |
+
S 49.4585 52.4665 49.2379
|
| 49 |
+
S 49.7573 52.7313 49.6161
|
| 50 |
+
S 49.9510 52.9247 49.7751
|
| 51 |
+
S 50.0522 53.0950 49.7579
|
| 52 |
+
S 50.2841 53.2355 49.7597
|
| 53 |
+
S 50.4533 53.3756 49.7347
|
| 54 |
+
S 50.5758 53.5887 49.5525
|
| 55 |
+
S 50.8982 53.5562 49.3322
|
| 56 |
+
S 50.9997 53.6194 49.1473
|
| 57 |
+
S 51.1085 53.7265 49.1133
|
| 58 |
+
S 51.2121 53.8784 49.1915
|
| 59 |
+
S 51.4366 54.2532 49.2760
|
| 60 |
+
S 51.7618 54.4337 49.3266
|
| 61 |
+
S 51.9518 54.4971 49.4976
|
| 62 |
+
S 52.1448 54.5624 49.7832
|
| 63 |
+
S 52.3970 54.6577 49.8947
|
| 64 |
+
S 52.6671 54.8858 50.0540
|
| 65 |
+
S 53.0145 55.0359 50.1874
|
4yxo_ligand_native_264/MCpath20.xyz
ADDED
|
@@ -0,0 +1,66 @@
|
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|
| 1 |
+
64
|
| 2 |
+
64
|
| 3 |
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S 49.4453 49.2961 49.2769
|
| 4 |
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S 49.4304 49.2047 49.3044
|
| 5 |
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S 49.5463 48.9715 49.4249
|
| 6 |
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S 49.6146 48.7945 49.5560
|
| 7 |
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S 49.6157 48.6819 49.6219
|
| 8 |
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S 49.5928 48.5370 49.5908
|
| 9 |
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S 49.5857 48.5830 49.4117
|
| 10 |
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S 49.5669 48.7868 49.3432
|
| 11 |
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S 49.6016 49.0411 49.3482
|
| 12 |
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S 49.6346 49.2738 49.4600
|
| 13 |
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S 49.5957 49.4514 49.5589
|
| 14 |
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S 49.5181 49.5698 49.5243
|
| 15 |
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S 49.4193 49.5891 49.5172
|
| 16 |
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S 49.3770 49.4960 49.5792
|
| 17 |
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S 49.3973 49.3433 49.7460
|
| 18 |
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S 49.3916 49.2561 49.8006
|
| 19 |
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S 49.3324 49.2676 49.7713
|
| 20 |
+
S 49.3279 49.4317 49.5373
|
| 21 |
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S 49.4425 49.5237 49.4956
|
| 22 |
+
S 49.5079 49.6387 49.3797
|
| 23 |
+
S 49.5879 49.7615 49.4098
|
| 24 |
+
S 49.7676 49.7802 49.4519
|
| 25 |
+
S 49.9157 49.8498 49.3478
|
| 26 |
+
S 49.8666 49.9177 49.2203
|
| 27 |
+
S 49.8060 50.1736 49.3513
|
| 28 |
+
S 49.8563 50.5853 49.4817
|
| 29 |
+
S 49.8172 51.2840 49.4628
|
| 30 |
+
S 49.7510 51.8521 49.2844
|
| 31 |
+
S 49.8394 52.0108 49.1552
|
| 32 |
+
S 50.0884 51.9620 49.1066
|
| 33 |
+
S 50.2607 51.8822 48.9031
|
| 34 |
+
S 50.2188 51.7492 48.6821
|
| 35 |
+
S 50.1732 51.6533 48.5627
|
| 36 |
+
S 50.3561 51.4877 48.5085
|
| 37 |
+
S 50.4955 51.4235 48.5339
|
| 38 |
+
S 50.5031 51.4826 48.5782
|
| 39 |
+
S 50.5489 51.5917 48.5233
|
| 40 |
+
S 50.6253 51.7016 48.3321
|
| 41 |
+
S 50.6228 51.8977 48.2056
|
| 42 |
+
S 50.6646 52.0905 48.1758
|
| 43 |
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S 50.7450 52.2733 48.0828
|
| 44 |
+
S 50.8776 52.4581 47.9023
|
| 45 |
+
S 50.9852 52.5491 47.6583
|
| 46 |
+
S 51.1461 52.5842 47.4900
|
| 47 |
+
S 51.2891 52.6477 47.3894
|
| 48 |
+
S 51.6008 52.6575 47.4132
|
| 49 |
+
S 51.9725 52.7164 47.3699
|
| 50 |
+
S 52.1387 52.7253 47.2863
|
| 51 |
+
S 52.3298 52.7379 47.4567
|
| 52 |
+
S 52.5637 52.6921 47.5893
|
| 53 |
+
S 52.6881 52.6982 47.6787
|
| 54 |
+
S 52.8335 52.6946 47.6551
|
| 55 |
+
S 52.8977 52.7125 47.6445
|
| 56 |
+
S 52.8635 52.7028 47.6360
|
| 57 |
+
S 52.6684 52.6384 47.6500
|
| 58 |
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S 52.4053 52.6037 47.7055
|
| 59 |
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S 52.1008 52.6716 47.8415
|
| 60 |
+
S 51.7416 52.7542 47.7832
|
| 61 |
+
S 51.4075 52.7651 47.7817
|
| 62 |
+
S 51.2799 52.8218 47.7702
|
| 63 |
+
S 51.0844 52.9172 47.7339
|
| 64 |
+
S 50.7966 53.2399 47.7908
|
| 65 |
+
S 50.6298 53.5772 47.8555
|
| 66 |
+
S 50.4100 53.8779 47.8605
|
4yxo_ligand_native_264/MCpath21.xyz
ADDED
|
@@ -0,0 +1,32 @@
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|
| 1 |
+
30
|
| 2 |
+
30
|
| 3 |
+
S 49.4070 48.8092 49.7279
|
| 4 |
+
S 49.3455 48.8862 49.6410
|
| 5 |
+
S 49.4181 49.0897 49.7171
|
| 6 |
+
S 49.4700 49.3767 49.6707
|
| 7 |
+
S 49.5796 49.6335 49.6829
|
| 8 |
+
S 49.5763 49.7257 49.5982
|
| 9 |
+
S 49.6844 49.7076 49.5514
|
| 10 |
+
S 49.8626 49.6851 49.4619
|
| 11 |
+
S 49.9881 49.6477 49.2834
|
| 12 |
+
S 50.1168 49.6707 49.0083
|
| 13 |
+
S 50.1187 49.6266 48.8235
|
| 14 |
+
S 50.3043 49.6702 48.7203
|
| 15 |
+
S 50.3684 49.7930 48.5377
|
| 16 |
+
S 50.4445 49.9571 48.3986
|
| 17 |
+
S 50.4354 50.3091 48.3159
|
| 18 |
+
S 50.4992 50.6931 48.3265
|
| 19 |
+
S 50.5514 50.9189 48.3370
|
| 20 |
+
S 50.5742 51.0034 48.2376
|
| 21 |
+
S 50.6138 51.1468 48.3139
|
| 22 |
+
S 50.6028 51.3538 48.6184
|
| 23 |
+
S 50.6291 51.6613 48.8138
|
| 24 |
+
S 50.4461 51.9598 48.9272
|
| 25 |
+
S 50.3407 52.0943 48.8979
|
| 26 |
+
S 50.3787 52.1134 48.6495
|
| 27 |
+
S 50.5209 52.2449 48.3637
|
| 28 |
+
S 50.6364 52.4116 48.1779
|
| 29 |
+
S 50.7081 52.5467 48.1233
|
| 30 |
+
S 50.7713 52.6605 48.1020
|
| 31 |
+
S 50.9007 52.7823 47.8389
|
| 32 |
+
S 51.0401 52.9000 47.5150
|
4yxo_ligand_native_264/MCpath22.xyz
ADDED
|
@@ -0,0 +1,67 @@
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|
| 1 |
+
65
|
| 2 |
+
65
|
| 3 |
+
S 49.5533 49.4860 49.2565
|
| 4 |
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S 49.5898 49.4540 49.2840
|
| 5 |
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S 49.6634 49.5015 49.3041
|
| 6 |
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|
| 7 |
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|
| 8 |
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S 49.7246 49.4167 49.5288
|
| 9 |
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S 49.6318 49.4056 49.5584
|
| 10 |
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S 49.5378 49.4306 49.6238
|
| 11 |
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S 49.4335 49.5058 49.5598
|
| 12 |
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S 49.4478 49.4903 49.3892
|
| 13 |
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S 49.5707 49.4754 49.2985
|
| 14 |
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S 49.5775 49.5282 49.1341
|
| 15 |
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S 49.6014 49.5183 49.1820
|
| 16 |
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S 49.6332 49.4707 49.3331
|
| 17 |
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S 49.5899 49.4031 49.5329
|
| 18 |
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S 49.5592 49.2673 49.6439
|
| 19 |
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S 49.4946 49.2826 49.7685
|
| 20 |
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S 49.3256 49.4433 49.7765
|
| 21 |
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S 49.3314 49.6412 49.9159
|
| 22 |
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S 49.3236 49.7305 49.7628
|
| 23 |
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S 49.4436 49.7184 49.6728
|
| 24 |
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S 49.5968 49.6651 49.5774
|
| 25 |
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S 49.6480 49.5431 49.3713
|
| 26 |
+
S 49.6124 49.3510 49.1639
|
| 27 |
+
S 49.6035 49.2560 49.0897
|
| 28 |
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S 49.4320 49.3175 49.1208
|
| 29 |
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S 49.2936 49.3110 49.2231
|
| 30 |
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S 49.2208 49.3016 49.3858
|
| 31 |
+
S 49.1236 49.4186 49.5782
|
| 32 |
+
S 49.1018 49.4889 49.7595
|
| 33 |
+
S 49.2569 49.3887 49.8160
|
| 34 |
+
S 49.3449 49.2823 49.7176
|
| 35 |
+
S 49.2588 49.2481 49.7279
|
| 36 |
+
S 49.2363 49.2462 49.6705
|
| 37 |
+
S 49.2976 49.3507 49.6546
|
| 38 |
+
S 49.3237 49.4319 49.6025
|
| 39 |
+
S 49.3023 49.4941 49.4712
|
| 40 |
+
S 49.4881 49.5217 49.4642
|
| 41 |
+
S 49.6400 49.6170 49.4515
|
| 42 |
+
S 49.7326 49.6836 49.4130
|
| 43 |
+
S 49.7293 49.7173 49.4628
|
| 44 |
+
S 49.6376 49.6628 49.2992
|
| 45 |
+
S 49.6523 49.5757 49.0988
|
| 46 |
+
S 49.5588 49.7235 49.0414
|
| 47 |
+
S 49.4540 50.0806 49.2147
|
| 48 |
+
S 49.4995 51.1136 49.2647
|
| 49 |
+
S 49.6886 52.0052 48.9550
|
| 50 |
+
S 49.8448 52.4571 48.5922
|
| 51 |
+
S 49.9214 52.6684 48.3249
|
| 52 |
+
S 50.0006 52.9106 48.0841
|
| 53 |
+
S 50.0627 53.0659 47.7589
|
| 54 |
+
S 50.1936 53.1185 47.3361
|
| 55 |
+
S 50.2655 53.1466 47.1512
|
| 56 |
+
S 50.1951 53.0515 47.1004
|
| 57 |
+
S 50.2495 52.9725 47.1511
|
| 58 |
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S 50.3168 52.9186 47.2777
|
| 59 |
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S 50.2784 52.9094 47.2727
|
| 60 |
+
S 50.1748 52.9483 47.1877
|
| 61 |
+
S 49.9986 53.0259 47.2658
|
| 62 |
+
S 50.0102 53.0816 47.4331
|
| 63 |
+
S 50.1106 53.2829 47.5491
|
| 64 |
+
S 50.2793 53.4307 47.6672
|
| 65 |
+
S 50.4677 53.5526 47.7512
|
| 66 |
+
S 50.5635 53.7321 47.7969
|
| 67 |
+
S 50.5935 53.9071 47.8113
|
4yxo_ligand_native_264/MCpath23.xyz
ADDED
|
@@ -0,0 +1,42 @@
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|
| 1 |
+
40
|
| 2 |
+
40
|
| 3 |
+
S 49.5862 48.9451 49.5994
|
| 4 |
+
S 49.5056 48.8702 49.5542
|
| 5 |
+
S 49.4833 48.7349 49.4501
|
| 6 |
+
S 49.5101 48.5916 49.4228
|
| 7 |
+
S 49.5357 48.4171 49.3883
|
| 8 |
+
S 49.5938 48.4054 49.4317
|
| 9 |
+
S 49.5562 48.6181 49.5336
|
| 10 |
+
S 49.4372 48.8733 49.6030
|
| 11 |
+
S 49.3442 49.1015 49.7052
|
| 12 |
+
S 49.3068 49.3131 49.6965
|
| 13 |
+
S 49.4661 49.4814 49.8237
|
| 14 |
+
S 49.5865 49.6258 49.7012
|
| 15 |
+
S 49.7042 49.7288 49.6354
|
| 16 |
+
S 49.7381 49.8805 49.4628
|
| 17 |
+
S 49.8858 50.1045 49.4244
|
| 18 |
+
S 50.0409 50.3349 49.4432
|
| 19 |
+
S 50.3183 50.6806 49.3364
|
| 20 |
+
S 50.6121 50.9268 49.2758
|
| 21 |
+
S 50.7022 51.1449 49.1409
|
| 22 |
+
S 50.6604 51.2422 49.1287
|
| 23 |
+
S 50.5396 51.2541 48.9646
|
| 24 |
+
S 50.5996 51.4016 48.6638
|
| 25 |
+
S 50.6879 51.5795 48.3250
|
| 26 |
+
S 50.6473 51.6430 48.2533
|
| 27 |
+
S 50.4961 51.6044 48.2935
|
| 28 |
+
S 50.3941 51.5636 48.2654
|
| 29 |
+
S 50.4089 51.6264 48.3889
|
| 30 |
+
S 50.4977 51.6950 48.4356
|
| 31 |
+
S 50.6059 51.7036 48.4988
|
| 32 |
+
S 50.7761 51.7214 48.5062
|
| 33 |
+
S 50.9033 51.8545 48.5031
|
| 34 |
+
S 50.9189 52.0664 48.5244
|
| 35 |
+
S 50.8619 52.3628 48.5360
|
| 36 |
+
S 50.8534 52.5814 48.5677
|
| 37 |
+
S 50.7900 52.6932 48.3861
|
| 38 |
+
S 50.6411 52.8202 48.1334
|
| 39 |
+
S 50.6304 53.0752 48.0663
|
| 40 |
+
S 50.8993 53.3731 48.1419
|
| 41 |
+
S 51.2904 53.6562 48.0389
|
| 42 |
+
S 51.7811 53.9393 47.9678
|
4yxo_ligand_native_264/MCpath24.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
+
S 49.4039 49.0361 49.8067
|
| 4 |
+
S 49.3765 49.0684 49.8557
|
| 5 |
+
S 49.4551 49.0362 49.8284
|
| 6 |
+
S 49.6116 48.9954 49.9296
|
| 7 |
+
S 49.5352 49.1107 49.9215
|
| 8 |
+
S 49.4248 49.2908 49.9125
|
| 9 |
+
S 49.4147 49.4284 49.8573
|
| 10 |
+
S 49.4685 49.4369 49.6864
|
| 11 |
+
S 49.5514 49.4292 49.5583
|
| 12 |
+
S 49.6152 49.5331 49.5207
|
| 13 |
+
S 49.6968 49.6719 49.4102
|
| 14 |
+
S 49.6476 49.8008 49.2560
|
| 15 |
+
S 49.7332 49.9195 49.2690
|
| 16 |
+
S 49.8637 50.0598 49.2917
|
| 17 |
+
S 49.9456 50.2445 49.2505
|
| 18 |
+
S 50.1740 50.3966 49.2497
|
| 19 |
+
S 50.6352 50.4479 49.1330
|
| 20 |
+
S 50.7837 50.5829 49.0704
|
| 21 |
+
S 50.7365 50.7649 49.1275
|
| 22 |
+
S 50.7136 50.9777 49.0524
|
| 23 |
+
S 50.4693 51.1393 48.9334
|
| 24 |
+
S 50.3480 51.3514 48.6748
|
| 25 |
+
S 50.2802 51.4546 48.5148
|
| 26 |
+
S 50.2295 51.6772 48.3724
|
| 27 |
+
S 50.2558 51.9750 48.2784
|
| 28 |
+
S 50.3707 52.2475 48.2329
|
| 29 |
+
S 50.4918 52.5358 48.1932
|
| 30 |
+
S 50.4446 52.8783 48.2092
|
| 31 |
+
S 50.4003 53.1584 48.2547
|
| 32 |
+
S 50.4578 53.3509 48.3957
|
| 33 |
+
S 50.6589 53.4131 48.4612
|
| 34 |
+
S 50.8396 53.3689 48.4781
|
| 35 |
+
S 50.9391 53.2823 48.5193
|
| 36 |
+
S 51.0318 53.2148 48.5306
|
| 37 |
+
S 51.2506 53.1288 48.6134
|
| 38 |
+
S 51.7066 53.0474 48.6150
|
| 39 |
+
S 51.9927 53.0101 48.4572
|
| 40 |
+
S 52.0603 52.9243 48.3244
|
| 41 |
+
S 52.1064 52.7155 48.3852
|
| 42 |
+
S 52.1523 52.3725 48.4292
|
| 43 |
+
S 52.3501 52.1380 48.3793
|
| 44 |
+
S 52.5685 52.1203 48.3981
|
| 45 |
+
S 52.6366 52.2313 48.4505
|
| 46 |
+
S 52.7190 52.3051 48.5975
|
| 47 |
+
S 52.6803 52.2889 48.7444
|
| 48 |
+
S 52.7678 52.1743 48.7835
|
| 49 |
+
S 52.9005 52.1410 48.7507
|
| 50 |
+
S 52.8479 52.1427 48.7040
|
| 51 |
+
S 52.7210 52.0937 48.7203
|
| 52 |
+
S 52.8090 52.0847 48.7207
|
| 53 |
+
S 52.8062 52.2278 48.7957
|
| 54 |
+
S 52.8351 52.4838 48.9320
|
| 55 |
+
S 52.7241 52.5798 48.9348
|
| 56 |
+
S 52.5144 52.6837 48.9543
|
| 57 |
+
S 52.3673 52.5137 48.9298
|
| 58 |
+
S 52.2354 52.3128 48.7396
|
| 59 |
+
S 52.2496 52.2944 48.5299
|
| 60 |
+
S 52.3897 52.4923 48.3141
|
| 61 |
+
S 52.4098 52.5398 48.3576
|
| 62 |
+
S 52.2577 52.5461 48.4460
|
| 63 |
+
S 52.1366 52.5992 48.4267
|
| 64 |
+
S 52.2831 52.4321 48.3246
|
| 65 |
+
S 52.5355 52.2261 48.3148
|
| 66 |
+
S 52.6753 52.1318 48.1346
|
| 67 |
+
S 52.8023 52.1589 48.0515
|
| 68 |
+
S 52.8490 52.2543 47.6579
|
| 69 |
+
S 52.9000 52.1836 47.0417
|
4yxo_ligand_native_264/MCpath25.xyz
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 49.4163 49.0199 49.4847
|
| 4 |
+
S 49.4739 49.1217 49.5452
|
| 5 |
+
S 49.4499 49.1591 49.4931
|
| 6 |
+
S 49.5045 49.2207 49.4839
|
| 7 |
+
S 49.5603 49.2499 49.5948
|
| 8 |
+
S 49.6052 49.2652 49.6109
|
| 9 |
+
S 49.6279 49.3372 49.5911
|
| 10 |
+
S 49.6406 49.3477 49.4445
|
| 11 |
+
S 49.6733 49.3272 49.3105
|
| 12 |
+
S 49.5876 49.2706 49.2368
|
| 13 |
+
S 49.4803 49.2899 49.2765
|
| 14 |
+
S 49.5280 49.3812 49.4049
|
| 15 |
+
S 49.6359 49.4939 49.6160
|
| 16 |
+
S 49.6555 49.4921 49.7164
|
| 17 |
+
S 49.6716 49.5488 49.8534
|
| 18 |
+
S 49.6158 49.5200 50.0170
|
| 19 |
+
S 49.4599 49.3301 50.1942
|
| 20 |
+
S 49.3415 49.1118 50.3537
|
| 21 |
+
S 49.2073 49.0035 50.4335
|
| 22 |
+
S 49.0201 48.8652 50.4279
|
| 23 |
+
S 48.9292 48.6478 50.3479
|
| 24 |
+
S 48.7524 48.4347 50.2514
|
| 25 |
+
S 48.6487 48.2706 50.3006
|
| 26 |
+
S 48.5049 48.0410 50.2702
|
| 27 |
+
S 48.3513 48.0070 50.4120
|
| 28 |
+
S 48.1902 48.1401 50.6276
|
| 29 |
+
S 48.0541 48.2066 50.7606
|
| 30 |
+
S 47.8997 48.3873 50.6667
|
| 31 |
+
S 47.8996 48.6247 50.6452
|
| 32 |
+
S 47.9651 48.9053 50.5984
|
| 33 |
+
S 47.9651 49.1765 50.4360
|
| 34 |
+
S 48.0203 49.3890 50.2892
|
| 35 |
+
S 48.2317 49.6528 50.3130
|
| 36 |
+
S 48.3140 49.9055 50.4311
|
| 37 |
+
S 48.3937 50.0198 50.5818
|
| 38 |
+
S 48.4468 50.2087 50.6716
|
| 39 |
+
S 48.4606 50.2878 50.4657
|
| 40 |
+
S 48.4928 50.3615 50.3757
|
| 41 |
+
S 48.5965 50.5391 50.3556
|
| 42 |
+
S 48.6949 50.6904 50.2526
|
| 43 |
+
S 48.8085 50.8442 50.2041
|
| 44 |
+
S 48.7867 51.0014 50.1608
|
| 45 |
+
S 48.8536 51.0904 50.1111
|
| 46 |
+
S 48.8495 51.0705 50.1969
|
| 47 |
+
S 48.9183 51.1100 50.3172
|
| 48 |
+
S 48.8787 51.1911 50.2664
|
| 49 |
+
S 48.6652 51.2828 50.0841
|
| 50 |
+
S 48.5116 51.3712 50.0912
|
| 51 |
+
S 48.4213 51.5905 50.1475
|
| 52 |
+
S 48.3560 51.7435 50.1548
|
| 53 |
+
S 48.3959 51.7166 50.1509
|
| 54 |
+
S 48.4295 51.6254 50.2509
|
| 55 |
+
S 48.4468 51.8533 50.4902
|
| 56 |
+
S 48.6479 52.0302 50.5963
|
| 57 |
+
S 48.9629 52.1024 50.5467
|
| 58 |
+
S 49.1391 52.3526 50.3037
|
| 59 |
+
S 49.2038 52.7019 50.0873
|
| 60 |
+
S 49.4260 53.0677 50.1515
|
| 61 |
+
S 49.7296 53.3244 50.2026
|
| 62 |
+
S 49.9364 53.5140 50.1822
|
| 63 |
+
S 50.1324 53.5518 50.1515
|
| 64 |
+
S 50.1662 53.5258 50.1885
|
| 65 |
+
S 50.1965 53.3127 50.2190
|
| 66 |
+
S 50.1765 53.1860 50.2262
|
| 67 |
+
S 50.2206 53.1356 50.1225
|
| 68 |
+
S 50.3140 53.2614 50.0731
|
| 69 |
+
S 50.2941 53.5922 50.0311
|
| 70 |
+
S 50.3947 53.8391 49.8506
|
| 71 |
+
S 50.6520 54.0383 49.4430
|
| 72 |
+
S 51.0101 54.1383 49.1831
|
| 73 |
+
S 51.3580 54.1857 49.0452
|
| 74 |
+
S 51.6640 54.3003 48.9460
|
4yxo_ligand_native_264/MCpath26.xyz
ADDED
|
@@ -0,0 +1,60 @@
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|
| 1 |
+
58
|
| 2 |
+
58
|
| 3 |
+
S 49.7055 49.3796 49.2328
|
| 4 |
+
S 49.7236 49.5268 49.2069
|
| 5 |
+
S 49.7484 49.5151 49.2773
|
| 6 |
+
S 49.7052 49.4164 49.2135
|
| 7 |
+
S 49.7280 49.3605 49.1705
|
| 8 |
+
S 49.7508 49.4003 49.3227
|
| 9 |
+
S 49.6569 49.4139 49.5582
|
| 10 |
+
S 49.3778 49.4414 49.6247
|
| 11 |
+
S 49.2637 49.2796 49.7423
|
| 12 |
+
S 49.3097 49.1780 49.7458
|
| 13 |
+
S 49.2929 49.1502 49.7849
|
| 14 |
+
S 49.2322 49.2725 49.7579
|
| 15 |
+
S 49.2784 49.2668 49.7752
|
| 16 |
+
S 49.3384 49.1139 49.7418
|
| 17 |
+
S 49.2730 49.1778 49.7950
|
| 18 |
+
S 49.2580 49.2006 49.7151
|
| 19 |
+
S 49.3875 49.2165 49.5872
|
| 20 |
+
S 49.5009 49.3688 49.3833
|
| 21 |
+
S 49.5850 49.5637 49.2930
|
| 22 |
+
S 49.7698 49.5839 49.0604
|
| 23 |
+
S 50.0397 49.6149 48.7832
|
| 24 |
+
S 50.3529 49.7676 48.5815
|
| 25 |
+
S 50.7025 49.9127 48.4589
|
| 26 |
+
S 50.8601 50.0780 48.4248
|
| 27 |
+
S 50.9197 50.3955 48.5043
|
| 28 |
+
S 51.0400 50.5508 48.5063
|
| 29 |
+
S 51.2677 50.5885 48.4848
|
| 30 |
+
S 51.2939 50.7467 48.2824
|
| 31 |
+
S 51.2896 51.0078 48.2128
|
| 32 |
+
S 51.1863 51.1438 48.3444
|
| 33 |
+
S 51.0258 51.1481 48.4679
|
| 34 |
+
S 50.8585 51.2107 48.7184
|
| 35 |
+
S 50.6244 51.3150 49.0525
|
| 36 |
+
S 50.3900 51.4064 49.3646
|
| 37 |
+
S 50.1218 51.4125 49.5765
|
| 38 |
+
S 50.0265 51.2379 49.7648
|
| 39 |
+
S 50.0940 51.1365 49.8678
|
| 40 |
+
S 50.1886 51.2485 49.9066
|
| 41 |
+
S 50.2539 51.3642 49.7367
|
| 42 |
+
S 50.4661 51.3724 49.5491
|
| 43 |
+
S 50.5644 51.4225 49.4647
|
| 44 |
+
S 50.6748 51.4883 49.4506
|
| 45 |
+
S 50.6306 51.4511 49.2927
|
| 46 |
+
S 50.7035 51.5079 49.1760
|
| 47 |
+
S 50.8105 51.6000 49.1601
|
| 48 |
+
S 50.9154 51.7039 49.2171
|
| 49 |
+
S 50.8181 51.6726 49.0898
|
| 50 |
+
S 50.7477 51.5372 48.9227
|
| 51 |
+
S 50.6532 51.5772 48.5768
|
| 52 |
+
S 50.5478 51.6686 48.2818
|
| 53 |
+
S 50.4233 51.8937 48.0083
|
| 54 |
+
S 50.4243 52.0332 47.8970
|
| 55 |
+
S 50.4384 52.1033 47.9877
|
| 56 |
+
S 50.5454 52.0999 48.0410
|
| 57 |
+
S 50.6624 52.2634 47.9096
|
| 58 |
+
S 50.7708 52.4344 47.7002
|
| 59 |
+
S 50.9478 52.7063 47.5569
|
| 60 |
+
S 51.2507 53.0242 47.4839
|
4yxo_ligand_native_264/MCpath27.xyz
ADDED
|
@@ -0,0 +1,99 @@
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|
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|
| 1 |
+
97
|
| 2 |
+
97
|
| 3 |
+
S 49.5644 49.1561 49.3400
|
| 4 |
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S 49.5693 49.2855 49.3749
|
| 5 |
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S 49.6241 49.4064 49.4002
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| 6 |
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S 49.7222 49.4098 49.3959
|
| 7 |
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S 49.8112 49.5332 49.2836
|
| 8 |
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S 49.8450 49.7309 49.2428
|
| 9 |
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S 49.7830 49.8620 49.4290
|
| 10 |
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S 49.6573 49.7948 49.4713
|
| 11 |
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S 49.5250 49.5398 49.3956
|
| 12 |
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S 49.4041 49.3094 49.5072
|
| 13 |
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S 49.1005 49.1148 49.6762
|
| 14 |
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S 48.7075 48.9950 49.6983
|
| 15 |
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S 48.5554 48.9661 49.9839
|
| 16 |
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S 48.6152 49.0847 50.2541
|
| 17 |
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S 48.5940 49.1303 50.4338
|
| 18 |
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S 48.3521 49.1241 50.5158
|
| 19 |
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S 48.1470 49.1521 50.6636
|
| 20 |
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S 48.2276 49.2754 50.7186
|
| 21 |
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S 48.3077 49.3337 50.7092
|
| 22 |
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S 48.3648 49.4018 50.7499
|
| 23 |
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S 48.4371 49.5369 50.7268
|
| 24 |
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S 48.4931 49.5164 50.5210
|
| 25 |
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S 48.6642 49.5933 50.3819
|
| 26 |
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S 48.6509 49.6780 50.3989
|
| 27 |
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S 48.4945 49.6939 50.5077
|
| 28 |
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S 48.2566 49.5302 50.5702
|
| 29 |
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S 48.2323 49.3494 50.7506
|
| 30 |
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S 48.2466 49.2175 51.0031
|
| 31 |
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S 48.4107 49.1762 51.1723
|
| 32 |
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S 48.3827 49.2304 51.2170
|
| 33 |
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S 48.4284 49.2190 51.3190
|
| 34 |
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S 48.2771 49.2665 51.4078
|
| 35 |
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S 48.3700 49.2135 51.4966
|
| 36 |
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S 48.5756 49.2755 51.5641
|
| 37 |
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S 48.6735 49.2932 51.4254
|
| 38 |
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S 48.6469 49.2562 51.2514
|
| 39 |
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S 48.4565 49.2994 51.2414
|
| 40 |
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S 48.3674 49.4333 51.4880
|
| 41 |
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S 48.4924 49.6855 51.7044
|
| 42 |
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S 48.6908 49.8666 51.7795
|
| 43 |
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S 48.6880 49.9746 51.6916
|
| 44 |
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S 48.7517 50.3229 51.4745
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| 45 |
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S 48.7211 50.7563 51.2360
|
| 46 |
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S 48.7829 51.1426 51.0656
|
| 47 |
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S 48.7855 51.4701 50.8490
|
| 48 |
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S 48.8597 51.7956 50.3916
|
| 49 |
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S 49.0413 51.9387 50.0855
|
| 50 |
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S 49.1470 51.8513 49.8276
|
| 51 |
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S 49.2517 51.8025 49.4340
|
| 52 |
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S 49.5503 51.8088 49.2226
|
| 53 |
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S 49.7993 51.8492 49.1032
|
| 54 |
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S 50.2172 51.8383 48.9744
|
| 55 |
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S 50.5442 51.5928 48.7449
|
| 56 |
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S 50.6901 51.5093 48.4166
|
| 57 |
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S 50.7044 51.5713 48.1838
|
| 58 |
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S 50.6180 51.5775 47.9516
|
| 59 |
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S 50.4426 51.6067 47.7206
|
| 60 |
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S 50.3985 51.7105 47.5466
|
| 61 |
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S 50.5163 51.6562 47.3808
|
| 62 |
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S 50.6054 51.5659 47.2675
|
| 63 |
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S 50.5918 51.4294 47.3034
|
| 64 |
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S 50.6127 51.0719 47.4679
|
| 65 |
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S 50.5704 50.8668 47.5676
|
| 66 |
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S 50.6642 50.7272 47.4870
|
| 67 |
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S 50.6990 50.6147 47.3655
|
| 68 |
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S 50.7159 50.5177 47.2817
|
| 69 |
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S 50.6803 50.3674 47.2210
|
| 70 |
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S 50.6868 50.1786 47.0496
|
| 71 |
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S 50.7382 50.1108 46.8807
|
| 72 |
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S 50.7807 50.1223 46.8075
|
| 73 |
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S 50.8412 50.1673 46.6276
|
| 74 |
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S 50.7820 50.2039 46.4886
|
| 75 |
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S 50.5191 50.2293 46.4780
|
| 76 |
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S 50.3620 50.2632 46.5069
|
| 77 |
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S 50.5201 50.4055 46.5955
|
| 78 |
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S 50.6852 50.5382 46.5588
|
| 79 |
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S 50.7610 50.6009 46.6054
|
| 80 |
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S 50.8084 50.6533 46.5611
|
| 81 |
+
S 50.8323 50.6620 46.4593
|
| 82 |
+
S 50.6290 50.6015 46.3981
|
| 83 |
+
S 50.4275 50.5616 46.3531
|
| 84 |
+
S 50.4252 50.6874 46.2397
|
| 85 |
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S 50.4414 50.8086 46.2034
|
| 86 |
+
S 50.3740 50.8023 46.0768
|
| 87 |
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S 50.2816 50.7612 45.8826
|
| 88 |
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S 50.3355 50.7228 45.7387
|
| 89 |
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S 50.3977 50.6935 45.6528
|
| 90 |
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S 50.2025 50.7606 45.3377
|
| 91 |
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S 49.9540 50.9151 45.2321
|
| 92 |
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S 49.7632 51.1873 45.1930
|
| 93 |
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S 49.4142 51.4679 45.1409
|
| 94 |
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S 49.1748 51.7305 45.1549
|
| 95 |
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S 49.1026 51.9289 45.1208
|
| 96 |
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S 49.0812 52.1594 45.2688
|
| 97 |
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S 49.2350 52.3461 45.5210
|
| 98 |
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S 49.4376 52.6335 45.6558
|
| 99 |
+
S 49.5753 52.9920 45.7476
|
4yxo_ligand_native_264/MCpath28.xyz
ADDED
|
@@ -0,0 +1,66 @@
|
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|
|
|
|
|
|
|
|
| 1 |
+
64
|
| 2 |
+
64
|
| 3 |
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S 49.2495 49.0417 49.4148
|
| 4 |
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S 49.3659 48.9406 49.5037
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| 5 |
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| 6 |
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|
| 7 |
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S 49.4658 49.1146 49.2961
|
| 8 |
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S 49.5739 49.2353 49.2111
|
| 9 |
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S 49.6574 49.3888 49.2146
|
| 10 |
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S 49.7922 49.5697 49.2785
|
| 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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S 50.0663 50.5764 49.2993
|
| 16 |
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S 50.3518 50.8120 49.1598
|
| 17 |
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S 50.6299 50.9393 49.0552
|
| 18 |
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S 50.5326 50.8966 48.9062
|
| 19 |
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S 50.3649 50.7838 48.7333
|
| 20 |
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S 50.4787 50.7114 48.7017
|
| 21 |
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S 50.7041 50.6734 48.6108
|
| 22 |
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S 50.7939 50.7977 48.6259
|
| 23 |
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S 50.7063 50.9161 48.6782
|
| 24 |
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S 50.6810 51.2039 48.6769
|
| 25 |
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S 50.6666 51.6218 48.7188
|
| 26 |
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S 50.6579 51.9644 48.8065
|
| 27 |
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S 50.6680 52.2157 48.7595
|
| 28 |
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S 50.8132 52.3665 48.7101
|
| 29 |
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S 50.8099 52.3780 48.5446
|
| 30 |
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S 50.7103 52.3393 48.3446
|
| 31 |
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S 50.6258 52.2823 48.3244
|
| 32 |
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S 50.5447 52.1888 48.3642
|
| 33 |
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S 50.4498 52.0992 48.3563
|
| 34 |
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S 50.5071 51.8678 48.3551
|
| 35 |
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S 50.6344 51.6539 48.3549
|
| 36 |
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S 50.5215 51.5408 48.3590
|
| 37 |
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S 50.3626 51.4429 48.6189
|
| 38 |
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S 50.2175 51.1820 48.8178
|
| 39 |
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S 50.0153 50.8733 48.8666
|
| 40 |
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S 49.7293 50.5913 48.7975
|
| 41 |
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S 49.2935 50.3747 48.8034
|
| 42 |
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S 49.2361 50.3707 48.8677
|
| 43 |
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S 49.2279 50.3862 48.8042
|
| 44 |
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S 49.2128 50.5263 48.6860
|
| 45 |
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S 49.0865 50.6823 48.4655
|
| 46 |
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S 48.9961 50.8412 48.2320
|
| 47 |
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S 49.0082 51.0362 48.0951
|
| 48 |
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S 48.9400 51.4441 48.1209
|
| 49 |
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S 48.8874 51.7211 48.1849
|
| 50 |
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S 48.8453 51.9570 48.2604
|
| 51 |
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S 48.9363 52.0066 48.4339
|
| 52 |
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S 49.0929 52.1788 48.6096
|
| 53 |
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S 49.2178 52.6498 48.5065
|
| 54 |
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S 49.4285 53.0528 48.4570
|
| 55 |
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S 49.6437 53.2868 48.5339
|
| 56 |
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|
| 57 |
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S 49.8887 53.4902 48.6917
|
| 58 |
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S 49.9523 53.7232 48.5810
|
| 59 |
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S 49.8353 53.9434 48.5004
|
| 60 |
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S 49.5566 54.1636 48.4607
|
| 61 |
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S 49.3932 54.3334 48.4749
|
| 62 |
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S 49.6463 54.5183 48.4318
|
| 63 |
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S 49.6450 54.6541 48.3398
|
| 64 |
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S 49.6205 54.8563 48.3081
|
| 65 |
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S 49.6736 55.0590 48.2957
|
| 66 |
+
S 49.6959 55.2086 47.9886
|
4yxo_ligand_native_264/MCpath29.xyz
ADDED
|
@@ -0,0 +1,121 @@
|
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|
| 1 |
+
119
|
| 2 |
+
119
|
| 3 |
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S 49.6286 48.9948 49.3771
|
| 4 |
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S 49.5692 48.9624 49.4110
|
| 5 |
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S 49.5356 49.0629 49.4841
|
| 6 |
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S 49.5715 49.1052 49.5882
|
| 7 |
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S 49.5252 49.1392 49.5835
|
| 8 |
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S 49.6768 49.1857 49.5818
|
| 9 |
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S 49.8417 49.2460 49.4427
|
| 10 |
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S 49.8836 49.4366 49.3293
|
| 11 |
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S 49.9641 49.6404 49.3457
|
| 12 |
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S 50.1340 49.6258 49.3252
|
| 13 |
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S 50.2068 49.6197 49.3015
|
| 14 |
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S 50.1916 49.7135 49.3149
|
| 15 |
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S 50.1757 49.8361 49.2707
|
| 16 |
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|
| 17 |
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|
| 18 |
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S 50.7266 49.8891 49.0977
|
| 19 |
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S 50.6984 50.0846 49.0781
|
| 20 |
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S 50.6606 50.3969 48.8860
|
| 21 |
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S 50.6009 50.5859 48.6411
|
| 22 |
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S 50.5651 50.7595 48.4868
|
| 23 |
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S 50.5750 50.9763 48.3972
|
| 24 |
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S 50.5781 51.0933 48.3564
|
| 25 |
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S 50.5995 51.1614 48.3851
|
| 26 |
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S 50.6703 51.2873 48.4784
|
| 27 |
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S 50.5955 51.4530 48.5741
|
| 28 |
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S 50.6486 51.6179 48.7154
|
| 29 |
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S 50.6746 51.8965 48.7395
|
| 30 |
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S 50.7125 52.1502 48.8136
|
| 31 |
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|
| 32 |
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S 50.7912 52.1160 49.1116
|
| 33 |
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S 50.7362 52.0736 49.2123
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 50.2462 51.2131 49.3680
|
| 38 |
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|
| 39 |
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S 50.0198 51.0758 49.9409
|
| 40 |
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S 49.9159 51.2500 49.8237
|
| 41 |
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S 49.6333 51.4328 49.8280
|
| 42 |
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S 49.3488 51.5331 49.7982
|
| 43 |
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S 49.1711 51.6504 49.8287
|
| 44 |
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S 49.0938 51.7219 49.6784
|
| 45 |
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S 49.0168 51.7102 49.3906
|
| 46 |
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S 48.9748 51.6864 49.5019
|
| 47 |
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S 49.0987 51.6982 49.4706
|
| 48 |
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S 49.2021 51.6128 49.4915
|
| 49 |
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S 49.3633 51.4283 49.4919
|
| 50 |
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S 49.4493 51.4066 49.4524
|
| 51 |
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S 49.6250 51.4438 49.3645
|
| 52 |
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S 49.7528 51.5810 49.3122
|
| 53 |
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S 49.6603 51.5680 49.4517
|
| 54 |
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S 49.3732 51.5585 49.6108
|
| 55 |
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S 49.0999 51.4551 49.7532
|
| 56 |
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S 48.9122 51.2727 49.8006
|
| 57 |
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S 48.8177 51.0326 49.6497
|
| 58 |
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S 48.8163 50.9293 49.6442
|
| 59 |
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S 48.6940 50.8615 49.7169
|
| 60 |
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S 48.5453 50.6456 49.7257
|
| 61 |
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S 48.5910 50.4066 49.7360
|
| 62 |
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S 48.6406 50.1549 49.6624
|
| 63 |
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S 48.5724 49.9324 49.5730
|
| 64 |
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S 48.6568 49.6199 49.7112
|
| 65 |
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S 48.8288 49.1582 49.7343
|
| 66 |
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S 48.8460 48.5751 49.6723
|
| 67 |
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S 48.8700 48.0668 49.9512
|
| 68 |
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S 48.9268 47.8813 50.2363
|
| 69 |
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S 49.1159 47.7714 50.2104
|
| 70 |
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S 49.3163 47.5982 49.9503
|
| 71 |
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S 49.5840 47.7358 49.7692
|
| 72 |
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S 49.7062 48.0082 49.5829
|
| 73 |
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S 49.5686 48.1369 49.4782
|
| 74 |
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S 49.6199 48.1185 49.4657
|
| 75 |
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S 49.6300 48.0778 49.4521
|
| 76 |
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S 49.5364 47.9830 49.4253
|
| 77 |
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S 49.3719 47.8132 49.3850
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| 78 |
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S 49.3695 47.5282 49.5505
|
| 79 |
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S 49.3679 47.1410 49.5089
|
| 80 |
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S 49.2828 46.6917 49.4529
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| 81 |
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S 49.3102 46.3654 49.5761
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| 82 |
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S 49.4058 46.2892 49.7070
|
| 83 |
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S 49.4600 46.4345 49.7790
|
| 84 |
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S 49.4032 46.4728 49.7578
|
| 85 |
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S 49.3593 46.5161 49.6659
|
| 86 |
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S 49.3447 46.5773 49.6775
|
| 87 |
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S 49.3985 46.5521 49.5511
|
| 88 |
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S 49.5275 46.4682 49.3076
|
| 89 |
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S 49.6474 46.3902 49.1989
|
| 90 |
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S 49.8147 46.4214 49.2791
|
| 91 |
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S 49.7159 46.4864 49.2682
|
| 92 |
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S 49.4893 46.6505 49.1188
|
| 93 |
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S 49.3952 46.8084 49.0075
|
| 94 |
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S 49.4967 46.8451 48.9083
|
| 95 |
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S 49.6691 46.8083 48.8766
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| 96 |
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S 49.8172 46.8097 48.7054
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| 97 |
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S 49.7692 46.9533 48.4976
|
| 98 |
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S 49.7256 47.2321 48.3067
|
| 99 |
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S 49.8575 47.7907 48.0933
|
| 100 |
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S 49.9619 48.3705 47.9209
|
| 101 |
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S 50.0496 48.8995 47.7771
|
| 102 |
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S 50.0856 49.3318 47.5795
|
| 103 |
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S 50.1893 49.5646 47.4684
|
| 104 |
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S 50.4109 49.7543 47.1949
|
| 105 |
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S 50.5014 49.9049 46.9340
|
| 106 |
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S 50.5125 50.0293 46.8325
|
| 107 |
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S 50.4962 50.0763 46.8030
|
| 108 |
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S 50.4844 50.2129 46.9216
|
| 109 |
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S 50.3588 50.4889 46.9067
|
| 110 |
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S 50.2699 50.7875 46.8158
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| 111 |
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S 50.1451 51.0306 46.6299
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| 112 |
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S 50.0812 51.1784 46.5414
|
| 113 |
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S 50.2205 51.3207 46.4844
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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 50.4473 52.4522 46.8097
|
| 121 |
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|
4yxo_ligand_native_264/MCpath3.xyz
ADDED
|
@@ -0,0 +1,134 @@
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| 1 |
+
132
|
| 2 |
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132
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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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| 49 |
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| 50 |
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| 55 |
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| 56 |
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| 60 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 128 |
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|
| 129 |
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| 132 |
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| 133 |
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|
| 134 |
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4yxo_ligand_native_264/MCpath30.xyz
ADDED
|
@@ -0,0 +1,57 @@
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| 1 |
+
55
|
| 2 |
+
55
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| 3 |
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| 27 |
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|
| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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| 49 |
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| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
4yxo_ligand_native_264/MCpath31.xyz
ADDED
|
@@ -0,0 +1,120 @@
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| 1 |
+
118
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| 2 |
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118
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| 3 |
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| 4 |
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| 5 |
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| 13 |
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| 14 |
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| 19 |
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| 20 |
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| 21 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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S 51.2129 52.3445 48.4962
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| 39 |
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S 51.3996 52.5813 48.3429
|
| 40 |
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S 51.5775 52.6989 48.2695
|
| 41 |
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S 51.5126 52.7268 48.2789
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| 42 |
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S 51.3080 52.7682 48.3135
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| 43 |
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S 51.1986 52.6771 48.3204
|
| 44 |
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S 51.1768 52.4991 48.4233
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| 45 |
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S 51.1385 52.3468 48.3347
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| 46 |
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S 51.0074 52.2122 48.1269
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| 47 |
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S 50.8303 52.1992 48.0357
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| 48 |
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S 50.6733 52.2586 47.8129
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| 49 |
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S 50.4155 52.2933 47.4323
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| 50 |
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S 50.1565 52.3029 47.1615
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| 51 |
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S 49.8988 52.3310 47.0554
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| 52 |
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| 53 |
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S 49.5283 52.5223 47.0176
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| 54 |
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S 49.4788 52.7198 46.8997
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 64 |
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| 65 |
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| 68 |
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S 49.8847 52.1892 49.2090
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| 69 |
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S 49.8175 52.1913 49.1611
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| 70 |
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S 49.6635 52.2279 49.0334
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| 71 |
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S 49.5257 52.3221 48.9640
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| 72 |
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| 73 |
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S 49.2309 52.6892 48.9535
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| 74 |
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S 49.2772 52.7248 48.9551
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| 75 |
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S 49.3365 52.5342 48.9837
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| 76 |
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S 49.2686 52.5220 49.0895
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| 77 |
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S 49.2186 52.5093 49.4870
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| 78 |
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S 49.2263 52.6013 49.8103
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| 79 |
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| 80 |
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| 81 |
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S 49.6584 52.7109 50.2806
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| 82 |
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S 49.6991 52.6658 50.3108
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| 83 |
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S 49.8631 52.5769 50.5128
|
| 84 |
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S 49.9729 52.4126 50.6951
|
| 85 |
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S 50.3100 52.1550 50.5570
|
| 86 |
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S 50.6177 51.9286 50.5340
|
| 87 |
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S 51.0421 51.6803 50.5590
|
| 88 |
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S 51.4200 51.4358 50.4774
|
| 89 |
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S 51.4758 51.3943 50.4505
|
| 90 |
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S 51.6602 51.2537 50.2375
|
| 91 |
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S 51.7142 51.2444 50.0023
|
| 92 |
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S 51.9209 51.3182 49.8856
|
| 93 |
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S 52.0629 51.4037 49.7083
|
| 94 |
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S 52.0211 51.5153 49.5276
|
| 95 |
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S 51.9858 51.6648 49.4124
|
| 96 |
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S 52.1011 51.7233 49.3611
|
| 97 |
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S 52.1849 51.7526 49.3171
|
| 98 |
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S 52.2863 51.7399 49.3721
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| 99 |
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S 52.4455 51.5619 49.5980
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| 100 |
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S 52.4814 51.3959 49.7541
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| 101 |
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S 52.2783 51.4596 49.7096
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| 102 |
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S 52.2346 51.4000 49.6762
|
| 103 |
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S 52.3310 51.3344 49.6780
|
| 104 |
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S 52.3095 51.3491 49.6164
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| 105 |
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S 52.3741 51.5215 49.5934
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| 106 |
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S 52.5533 51.6547 49.6492
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| 107 |
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S 52.7605 51.7078 49.7077
|
| 108 |
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S 52.8463 51.7626 49.6718
|
| 109 |
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S 52.8782 51.7355 49.4695
|
| 110 |
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S 52.8244 51.5884 49.1231
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| 111 |
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S 52.9297 51.5003 48.8990
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| 112 |
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S 53.1332 51.4029 48.6007
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| 113 |
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S 53.1933 51.4842 48.2778
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| 114 |
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S 53.1749 51.4804 47.9421
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| 115 |
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S 53.1095 51.4923 47.8675
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| 116 |
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S 53.0961 51.5790 47.7860
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| 117 |
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S 53.4265 51.7626 47.7431
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| 118 |
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| 119 |
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| 120 |
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|
4yxo_ligand_native_264/MCpath32.xyz
ADDED
|
@@ -0,0 +1,95 @@
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|
| 1 |
+
93
|
| 2 |
+
93
|
| 3 |
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| 4 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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S 49.0969 49.4365 49.6441
|
| 18 |
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S 49.0337 49.1829 49.6999
|
| 19 |
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S 49.2696 48.9531 49.7742
|
| 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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| 30 |
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| 33 |
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|
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|
| 40 |
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|
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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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S 48.8981 50.9820 49.3991
|
| 60 |
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S 49.3181 51.0473 49.2153
|
| 61 |
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S 49.6266 51.1717 49.0739
|
| 62 |
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S 50.0094 51.4525 48.9454
|
| 63 |
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S 50.3758 51.8153 48.8437
|
| 64 |
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S 50.7198 52.1235 48.8969
|
| 65 |
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S 50.8549 52.1951 48.8187
|
| 66 |
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S 50.8889 52.2222 48.6442
|
| 67 |
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S 50.7894 52.2165 48.4547
|
| 68 |
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S 50.6758 52.2755 48.3207
|
| 69 |
+
S 50.5025 52.3846 48.2328
|
| 70 |
+
S 50.3924 52.4932 48.2938
|
| 71 |
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S 50.3908 52.6086 48.2651
|
| 72 |
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S 50.3349 52.6038 48.1694
|
| 73 |
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S 50.2083 52.5832 48.1155
|
| 74 |
+
S 50.2167 52.4806 48.1581
|
| 75 |
+
S 50.3387 52.2881 48.2369
|
| 76 |
+
S 50.3554 52.1839 48.1604
|
| 77 |
+
S 50.3066 52.1590 48.2673
|
| 78 |
+
S 50.3715 52.1880 48.5037
|
| 79 |
+
S 50.5427 52.2885 48.6390
|
| 80 |
+
S 50.6944 52.3655 48.6930
|
| 81 |
+
S 50.7070 52.5140 48.8105
|
| 82 |
+
S 50.5610 52.6785 48.8867
|
| 83 |
+
S 50.5067 52.6707 48.7774
|
| 84 |
+
S 50.4324 52.6129 48.6938
|
| 85 |
+
S 50.3748 52.5965 48.5963
|
| 86 |
+
S 50.3680 52.5127 48.5671
|
| 87 |
+
S 50.3374 52.3628 48.5426
|
| 88 |
+
S 50.2556 52.3585 48.4761
|
| 89 |
+
S 50.1237 52.4459 48.4276
|
| 90 |
+
S 50.1301 52.4897 48.3572
|
| 91 |
+
S 50.2557 52.6083 48.4697
|
| 92 |
+
S 50.4288 52.7639 48.6632
|
| 93 |
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S 50.6427 53.0212 48.7767
|
| 94 |
+
S 50.8458 53.6618 48.7817
|
| 95 |
+
S 51.0559 54.1893 48.7720
|
4yxo_ligand_native_264/MCpath33.xyz
ADDED
|
@@ -0,0 +1,85 @@
|
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|
| 1 |
+
83
|
| 2 |
+
83
|
| 3 |
+
S 49.6972 49.2407 49.2893
|
| 4 |
+
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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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| 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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| 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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| 57 |
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| 58 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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S 50.4414 50.7568 47.0374
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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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S 49.8544 52.8251 45.6091
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| 85 |
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S 49.6653 52.9058 45.5224
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4yxo_ligand_native_264/MCpath34.xyz
ADDED
|
@@ -0,0 +1,46 @@
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|
| 1 |
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44
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44
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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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|
| 46 |
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4yxo_ligand_native_264/MCpath35.xyz
ADDED
|
@@ -0,0 +1,146 @@
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|
| 1 |
+
144
|
| 2 |
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144
|
| 3 |
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| 4 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 69 |
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| 106 |
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|
| 120 |
+
S 49.6704 50.0500 46.5084
|
| 121 |
+
S 49.7586 49.9539 46.4678
|
| 122 |
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S 49.3896 49.6638 46.4592
|
| 123 |
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S 49.0277 49.3603 46.3997
|
| 124 |
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S 48.9137 49.1690 46.3309
|
| 125 |
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S 48.9030 49.0309 46.4392
|
| 126 |
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S 49.0562 48.9004 46.5732
|
| 127 |
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S 49.2724 48.7201 46.4982
|
| 128 |
+
S 49.4998 48.5195 46.3117
|
| 129 |
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S 49.6410 48.1963 46.0841
|
| 130 |
+
S 49.8649 47.9031 45.8730
|
| 131 |
+
S 50.0749 47.7866 45.6961
|
| 132 |
+
S 50.4185 48.0060 45.6506
|
| 133 |
+
S 50.6820 48.3123 45.6785
|
| 134 |
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S 50.8107 48.4520 45.3695
|
| 135 |
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S 50.7760 48.4670 45.0920
|
| 136 |
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S 50.7910 48.5781 44.9058
|
| 137 |
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S 50.6862 48.6836 44.8391
|
| 138 |
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S 50.4346 48.8073 44.7624
|
| 139 |
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S 50.4178 48.8573 44.6590
|
| 140 |
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S 50.3180 48.7522 44.5729
|
| 141 |
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S 50.1129 48.5761 44.4623
|
| 142 |
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S 50.0088 48.4085 44.1791
|
| 143 |
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S 50.0269 48.2959 44.0666
|
| 144 |
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S 50.1456 48.4587 43.9917
|
| 145 |
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S 50.2432 48.6568 44.0502
|
| 146 |
+
S 50.3049 48.9582 44.2147
|
4yxo_ligand_native_264/MCpath36.xyz
ADDED
|
@@ -0,0 +1,81 @@
|
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|
| 1 |
+
79
|
| 2 |
+
79
|
| 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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S 49.2347 48.6442 49.6903
|
| 18 |
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S 49.0069 48.3877 49.8604
|
| 19 |
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S 48.7824 47.9474 49.8964
|
| 20 |
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|
| 21 |
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|
| 22 |
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S 48.5085 47.4762 49.7935
|
| 23 |
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S 48.3921 47.4173 49.5945
|
| 24 |
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S 48.5518 47.3376 49.5707
|
| 25 |
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S 48.5904 47.1415 49.5416
|
| 26 |
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S 48.5185 47.0129 49.5394
|
| 27 |
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S 48.3931 46.9555 49.4881
|
| 28 |
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S 48.2902 46.7605 49.4745
|
| 29 |
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S 48.4599 46.7311 49.6642
|
| 30 |
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S 48.7074 46.7967 49.7654
|
| 31 |
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S 48.8028 46.8843 49.8733
|
| 32 |
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S 48.7243 46.9260 49.7331
|
| 33 |
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S 48.6217 46.9112 49.6229
|
| 34 |
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S 48.6009 46.7890 49.6584
|
| 35 |
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S 48.5440 46.6328 49.6496
|
| 36 |
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S 48.6073 46.5565 49.7252
|
| 37 |
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S 48.7255 46.3646 49.7757
|
| 38 |
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S 48.8055 46.1837 49.7023
|
| 39 |
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S 48.6621 46.2442 49.6723
|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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S 48.7294 46.6898 49.6854
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| 45 |
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S 48.7649 46.6273 49.7142
|
| 46 |
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S 48.7098 46.6108 49.6661
|
| 47 |
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S 48.7069 46.6044 49.5460
|
| 48 |
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S 48.7802 46.5653 49.4811
|
| 49 |
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S 49.0157 46.5188 49.3842
|
| 50 |
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S 49.4502 46.4507 49.1352
|
| 51 |
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S 49.7843 46.3873 48.9799
|
| 52 |
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S 50.0968 46.5784 48.8101
|
| 53 |
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S 50.2479 46.8499 48.7113
|
| 54 |
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S 50.2346 47.1309 48.6100
|
| 55 |
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S 50.1557 47.5256 48.5630
|
| 56 |
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S 50.0419 47.9047 48.4847
|
| 57 |
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S 50.1536 48.3891 48.4273
|
| 58 |
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S 50.3737 48.7579 48.2083
|
| 59 |
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S 50.6818 48.9481 47.8503
|
| 60 |
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S 50.8700 49.2564 47.4884
|
| 61 |
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S 50.8403 49.4465 47.2313
|
| 62 |
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S 50.7517 49.6197 47.1045
|
| 63 |
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S 50.6584 49.8528 46.9984
|
| 64 |
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S 50.6003 50.1609 46.9123
|
| 65 |
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S 50.4875 50.5530 46.7153
|
| 66 |
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S 50.4901 50.8913 46.4891
|
| 67 |
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S 50.4587 51.1166 46.4968
|
| 68 |
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S 50.4217 51.1840 46.4793
|
| 69 |
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S 50.3994 51.2357 46.3687
|
| 70 |
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S 50.3422 51.4050 46.2129
|
| 71 |
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S 50.4296 51.6163 46.1536
|
| 72 |
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S 50.4275 51.8395 46.1177
|
| 73 |
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S 50.3418 52.0277 46.1955
|
| 74 |
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S 50.3444 52.1271 46.4434
|
| 75 |
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S 50.4085 52.1798 46.6046
|
| 76 |
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S 50.4471 52.2615 46.6953
|
| 77 |
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S 50.4950 52.3544 46.5188
|
| 78 |
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S 50.5870 52.5306 46.4385
|
| 79 |
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S 50.7074 52.6106 46.3811
|
| 80 |
+
S 50.7600 52.7606 46.2740
|
| 81 |
+
S 50.7882 52.9882 46.2020
|
4yxo_ligand_native_264/MCpath37.xyz
ADDED
|
@@ -0,0 +1,101 @@
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|
| 1 |
+
99
|
| 2 |
+
99
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 49.6312 48.5093 49.3843
|
| 27 |
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S 49.5656 48.4564 49.4291
|
| 28 |
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S 49.5041 48.3332 49.5908
|
| 29 |
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S 49.4453 48.2626 49.6687
|
| 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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S 49.3575 48.2659 49.4993
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| 52 |
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| 53 |
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| 54 |
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|
| 55 |
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|
| 56 |
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| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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S 50.6786 50.6885 47.7054
|
| 66 |
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S 50.7423 50.6852 47.3964
|
| 67 |
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S 50.6965 50.7811 47.1168
|
| 68 |
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S 50.6743 50.8074 46.7974
|
| 69 |
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S 50.6533 50.6910 46.4811
|
| 70 |
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S 50.7379 50.6513 46.3168
|
| 71 |
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S 50.8121 50.5676 46.2984
|
| 72 |
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S 50.7956 50.6322 46.3827
|
| 73 |
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S 50.8621 50.6877 46.4458
|
| 74 |
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S 50.9055 50.5885 46.5593
|
| 75 |
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S 50.9640 50.4386 46.6434
|
| 76 |
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S 51.1611 50.4350 46.5646
|
| 77 |
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S 51.5516 50.6350 46.5949
|
| 78 |
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S 51.9758 50.7790 46.5913
|
| 79 |
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S 52.3081 50.7608 46.6167
|
| 80 |
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S 52.4151 50.7834 46.6870
|
| 81 |
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S 52.4321 50.6763 46.7273
|
| 82 |
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|
| 83 |
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S 52.4772 50.1301 46.8565
|
| 84 |
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S 52.5025 49.9965 46.7994
|
| 85 |
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S 52.3859 49.9893 46.7001
|
| 86 |
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S 52.1419 50.1405 46.4976
|
| 87 |
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S 52.0698 50.3256 46.4629
|
| 88 |
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S 52.1522 50.3659 46.5106
|
| 89 |
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S 52.3491 50.2792 46.4694
|
| 90 |
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S 52.5230 50.2147 46.4080
|
| 91 |
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S 52.6336 50.1558 46.3209
|
| 92 |
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S 52.8005 50.1525 46.2818
|
| 93 |
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S 52.9339 50.2191 46.2866
|
| 94 |
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S 53.1375 50.3233 46.4431
|
| 95 |
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S 53.3645 50.3760 46.5404
|
| 96 |
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S 53.2908 50.4177 46.4887
|
| 97 |
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S 53.3212 50.5780 46.3269
|
| 98 |
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S 53.4073 50.8517 46.2298
|
| 99 |
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S 53.6156 51.2771 46.2135
|
| 100 |
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|
| 101 |
+
S 53.5458 52.2315 46.2625
|
4yxo_ligand_native_264/MCpath38.xyz
ADDED
|
@@ -0,0 +1,94 @@
|
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|
| 1 |
+
92
|
| 2 |
+
92
|
| 3 |
+
S 49.6224 49.2530 49.2608
|
| 4 |
+
S 49.5700 49.3376 49.3267
|
| 5 |
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S 49.5572 49.4243 49.3511
|
| 6 |
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S 49.6013 49.4090 49.3983
|
| 7 |
+
S 49.6555 49.4250 49.4213
|
| 8 |
+
S 49.5752 49.4844 49.4003
|
| 9 |
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S 49.5820 49.5327 49.4688
|
| 10 |
+
S 49.5566 49.5464 49.5677
|
| 11 |
+
S 49.5350 49.5294 49.6023
|
| 12 |
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S 49.6611 49.4557 49.5118
|
| 13 |
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S 49.7526 49.4557 49.4436
|
| 14 |
+
S 49.7359 49.5651 49.4926
|
| 15 |
+
S 49.6499 49.5935 49.4218
|
| 16 |
+
S 49.4869 49.5148 49.4561
|
| 17 |
+
S 49.3843 49.4282 49.7072
|
| 18 |
+
S 49.2212 49.3678 49.8941
|
| 19 |
+
S 48.9618 49.1847 49.8360
|
| 20 |
+
S 48.8041 49.0425 49.7107
|
| 21 |
+
S 48.8159 48.8445 49.6474
|
| 22 |
+
S 48.8743 48.4946 49.5275
|
| 23 |
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S 48.7486 48.1541 49.3594
|
| 24 |
+
S 48.7061 48.0307 49.4111
|
| 25 |
+
S 48.5933 47.9504 49.4177
|
| 26 |
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S 48.4728 47.8463 49.4506
|
| 27 |
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S 48.3688 47.7755 49.5082
|
| 28 |
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S 48.2914 47.8575 49.5736
|
| 29 |
+
S 48.3537 48.0124 49.7365
|
| 30 |
+
S 48.3788 48.1709 49.8565
|
| 31 |
+
S 48.4168 48.4448 49.9494
|
| 32 |
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S 48.2574 48.5474 49.9290
|
| 33 |
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S 48.0942 48.4341 49.8983
|
| 34 |
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S 48.0742 48.3087 49.8037
|
| 35 |
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S 48.1847 48.2974 49.6717
|
| 36 |
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S 48.3670 48.4357 49.4002
|
| 37 |
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S 48.3985 48.4663 49.1584
|
| 38 |
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S 48.4846 48.5002 49.0364
|
| 39 |
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S 48.5454 48.5634 48.7351
|
| 40 |
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S 48.5268 48.6097 48.2700
|
| 41 |
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S 48.5770 48.6221 48.0349
|
| 42 |
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S 48.7520 48.6784 48.0146
|
| 43 |
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S 48.9582 48.7955 47.9322
|
| 44 |
+
S 49.1894 48.8011 47.8463
|
| 45 |
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S 49.5193 48.8153 47.8127
|
| 46 |
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S 49.8642 48.7565 47.7760
|
| 47 |
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S 50.0752 48.5945 47.6310
|
| 48 |
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S 50.2525 48.4908 47.5596
|
| 49 |
+
S 50.4566 48.5016 47.6548
|
| 50 |
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S 50.4288 48.6230 47.7848
|
| 51 |
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S 50.2779 48.7676 47.8945
|
| 52 |
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S 50.3009 48.8621 47.9644
|
| 53 |
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S 50.5367 48.7436 47.9646
|
| 54 |
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S 50.4716 48.6883 47.8922
|
| 55 |
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S 50.4476 48.7861 47.8738
|
| 56 |
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S 50.6317 48.8478 47.8071
|
| 57 |
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S 50.7595 48.8621 47.7058
|
| 58 |
+
S 50.8823 48.8529 47.5692
|
| 59 |
+
S 50.8228 48.9870 47.3943
|
| 60 |
+
S 50.5639 49.3270 47.2023
|
| 61 |
+
S 50.5019 49.8373 46.9168
|
| 62 |
+
S 50.6448 50.2251 46.5508
|
| 63 |
+
S 50.7192 50.5692 46.4361
|
| 64 |
+
S 50.5913 50.7904 46.5288
|
| 65 |
+
S 50.3634 50.9786 46.6981
|
| 66 |
+
S 50.1994 51.0735 46.8555
|
| 67 |
+
S 50.2729 51.0849 47.0239
|
| 68 |
+
S 50.3591 51.1207 47.2784
|
| 69 |
+
S 50.4430 51.1739 47.5505
|
| 70 |
+
S 50.4821 51.1783 47.9393
|
| 71 |
+
S 50.5216 51.1516 48.1502
|
| 72 |
+
S 50.5702 51.1346 48.3133
|
| 73 |
+
S 50.5021 51.0226 48.5303
|
| 74 |
+
S 50.4367 50.9714 48.7516
|
| 75 |
+
S 50.3918 51.0120 48.9912
|
| 76 |
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S 50.3121 51.1207 49.2667
|
| 77 |
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S 50.2396 51.1701 49.3682
|
| 78 |
+
S 50.2095 51.1496 49.3479
|
| 79 |
+
S 50.2411 51.0245 49.2439
|
| 80 |
+
S 50.2413 50.9467 49.1251
|
| 81 |
+
S 50.1888 50.8862 49.0950
|
| 82 |
+
S 50.2497 50.9073 49.1041
|
| 83 |
+
S 50.4240 51.0696 49.2340
|
| 84 |
+
S 50.6110 51.2954 49.3512
|
| 85 |
+
S 50.8121 51.3662 49.5501
|
| 86 |
+
S 50.8840 51.5943 49.6197
|
| 87 |
+
S 50.7679 51.8550 49.4662
|
| 88 |
+
S 50.7487 52.1771 49.3441
|
| 89 |
+
S 50.8710 52.4593 49.1202
|
| 90 |
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S 50.9270 52.7745 48.7234
|
| 91 |
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S 50.9380 53.0265 48.2353
|
| 92 |
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S 50.8404 53.1806 47.7405
|
| 93 |
+
S 50.6571 53.4026 47.3452
|
| 94 |
+
S 50.4177 53.7255 46.9823
|
4yxo_ligand_native_264/MCpath39.xyz
ADDED
|
@@ -0,0 +1,36 @@
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| 1 |
+
34
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| 2 |
+
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| 3 |
+
S 49.5700 49.3037 49.3422
|
| 4 |
+
S 49.5815 49.3253 49.2598
|
| 5 |
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S 49.6317 49.2555 49.3703
|
| 6 |
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S 49.5998 49.2295 49.4008
|
| 7 |
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S 49.5690 49.2082 49.4611
|
| 8 |
+
S 49.4903 49.2016 49.3760
|
| 9 |
+
S 49.5795 49.2986 49.3478
|
| 10 |
+
S 49.7461 49.3632 49.4014
|
| 11 |
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S 49.7766 49.5905 49.3654
|
| 12 |
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S 49.8027 49.8282 49.2458
|
| 13 |
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S 49.7892 50.0332 49.2089
|
| 14 |
+
S 49.7628 50.1965 49.0788
|
| 15 |
+
S 49.8561 50.2001 48.9962
|
| 16 |
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S 49.9448 50.2344 48.8662
|
| 17 |
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S 50.1187 50.3812 48.8617
|
| 18 |
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S 50.4372 50.3951 48.8426
|
| 19 |
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S 50.6188 50.4331 48.6972
|
| 20 |
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S 50.7947 50.6585 48.5207
|
| 21 |
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S 51.0253 50.8675 48.3639
|
| 22 |
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S 51.1328 50.9536 48.2878
|
| 23 |
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S 51.0686 51.0534 48.2289
|
| 24 |
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S 51.0384 51.2504 48.1714
|
| 25 |
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S 51.1003 51.5700 48.1897
|
| 26 |
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S 51.2098 51.8680 48.3334
|
| 27 |
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S 51.3014 52.1473 48.4825
|
| 28 |
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S 51.3308 52.3648 48.5310
|
| 29 |
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S 51.3212 52.4810 48.5218
|
| 30 |
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S 51.3136 52.5645 48.4074
|
| 31 |
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S 51.3247 52.5400 48.2862
|
| 32 |
+
S 51.3391 52.6249 48.1259
|
| 33 |
+
S 51.5090 52.7000 48.0275
|
| 34 |
+
S 51.7981 52.7468 47.7642
|
| 35 |
+
S 52.0101 52.8011 47.4333
|
| 36 |
+
S 52.1434 52.8997 47.1519
|
4yxo_ligand_native_264/MCpath4.xyz
ADDED
|
@@ -0,0 +1,56 @@
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| 1 |
+
54
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| 2 |
+
54
|
| 3 |
+
S 49.5537 48.8323 49.2045
|
| 4 |
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|
| 5 |
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S 49.6294 48.6785 49.3241
|
| 6 |
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S 49.6375 48.7222 49.3741
|
| 7 |
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S 49.5416 48.8075 49.4914
|
| 8 |
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S 49.3881 48.8890 49.4832
|
| 9 |
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S 49.4762 48.8280 49.4497
|
| 10 |
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S 49.7219 48.7221 49.4607
|
| 11 |
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S 49.6977 48.6549 49.3804
|
| 12 |
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S 49.4955 48.5982 49.3717
|
| 13 |
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S 49.2595 48.5725 49.3715
|
| 14 |
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S 49.2364 48.6289 49.4031
|
| 15 |
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S 49.2385 48.7469 49.3574
|
| 16 |
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S 49.3632 48.8233 49.3752
|
| 17 |
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S 49.3498 48.9267 49.4450
|
| 18 |
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S 49.2438 49.1758 49.4820
|
| 19 |
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S 49.3001 49.5637 49.5927
|
| 20 |
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S 49.4733 49.8362 49.6271
|
| 21 |
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S 49.7056 49.8963 49.6995
|
| 22 |
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S 49.7314 50.1751 49.6321
|
| 23 |
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S 49.6947 50.6544 49.4109
|
| 24 |
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S 49.8824 51.0002 49.1218
|
| 25 |
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S 50.1089 51.0588 48.9668
|
| 26 |
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S 50.4114 50.8301 48.8651
|
| 27 |
+
S 50.7197 50.4666 48.7776
|
| 28 |
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S 50.6454 50.2058 48.6951
|
| 29 |
+
S 50.4502 50.0993 48.4204
|
| 30 |
+
S 50.3381 50.1293 48.1038
|
| 31 |
+
S 50.4212 50.2948 47.9718
|
| 32 |
+
S 50.4582 50.5020 47.8672
|
| 33 |
+
S 50.4965 50.6161 47.8458
|
| 34 |
+
S 50.4721 50.5958 47.7617
|
| 35 |
+
S 50.5975 50.5168 47.6859
|
| 36 |
+
S 50.8515 50.4671 47.6135
|
| 37 |
+
S 50.8105 50.5068 47.6046
|
| 38 |
+
S 50.6342 50.4903 47.4922
|
| 39 |
+
S 50.4440 50.4862 47.4031
|
| 40 |
+
S 50.3199 50.5265 47.3403
|
| 41 |
+
S 50.2479 50.6173 47.3198
|
| 42 |
+
S 50.2430 50.7638 47.1027
|
| 43 |
+
S 50.2498 50.8910 46.8877
|
| 44 |
+
S 50.3244 51.1585 46.7148
|
| 45 |
+
S 50.4386 51.5078 46.4755
|
| 46 |
+
S 50.5858 51.7924 46.2905
|
| 47 |
+
S 50.7154 52.0618 46.2066
|
| 48 |
+
S 50.5499 52.1700 46.2207
|
| 49 |
+
S 50.3735 52.2443 46.3114
|
| 50 |
+
S 50.2095 52.3559 46.4736
|
| 51 |
+
S 50.0516 52.5455 46.6516
|
| 52 |
+
S 49.7884 52.7560 46.7210
|
| 53 |
+
S 49.5583 52.9533 46.7139
|
| 54 |
+
S 49.4225 53.0991 46.6081
|
| 55 |
+
S 49.3470 53.5279 46.7245
|
| 56 |
+
S 49.3624 53.9190 46.7202
|
4yxo_ligand_native_264/MCpath40.xyz
ADDED
|
@@ -0,0 +1,64 @@
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|
| 1 |
+
62
|
| 2 |
+
62
|
| 3 |
+
S 49.5499 48.8020 49.4421
|
| 4 |
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S 49.5994 48.9198 49.5083
|
| 5 |
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S 49.5810 49.0847 49.4984
|
| 6 |
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S 49.6724 49.2919 49.5434
|
| 7 |
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S 49.7557 49.3166 49.6841
|
| 8 |
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S 49.7381 49.3363 49.6943
|
| 9 |
+
S 49.6211 49.4068 49.6551
|
| 10 |
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S 49.6476 49.3672 49.5901
|
| 11 |
+
S 49.6961 49.3683 49.5472
|
| 12 |
+
S 49.7172 49.3977 49.4889
|
| 13 |
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S 49.7126 49.4637 49.3895
|
| 14 |
+
S 49.7196 49.5784 49.2813
|
| 15 |
+
S 49.7309 49.6069 49.3106
|
| 16 |
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S 49.7727 49.5909 49.4934
|
| 17 |
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S 49.7836 49.5561 49.4660
|
| 18 |
+
S 49.8064 49.4607 49.5913
|
| 19 |
+
S 49.6557 49.3559 49.6318
|
| 20 |
+
S 49.5244 49.1986 49.6533
|
| 21 |
+
S 49.4331 49.0911 49.7837
|
| 22 |
+
S 49.3315 49.0924 49.7348
|
| 23 |
+
S 49.2614 49.1641 49.8256
|
| 24 |
+
S 49.1520 49.2256 49.7715
|
| 25 |
+
S 49.2201 49.1495 49.7730
|
| 26 |
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S 49.3385 49.2044 49.7170
|
| 27 |
+
S 49.3408 49.4363 49.8317
|
| 28 |
+
S 49.4843 49.5797 49.7985
|
| 29 |
+
S 49.6194 49.8182 49.5936
|
| 30 |
+
S 49.8195 50.1252 49.4870
|
| 31 |
+
S 50.1379 50.6915 49.4004
|
| 32 |
+
S 50.5479 51.2052 49.2367
|
| 33 |
+
S 50.7362 51.6040 49.0145
|
| 34 |
+
S 50.8613 51.8292 48.8894
|
| 35 |
+
S 50.9777 52.0161 48.8521
|
| 36 |
+
S 51.1999 52.1107 48.9754
|
| 37 |
+
S 51.3207 52.1698 48.9885
|
| 38 |
+
S 51.3342 52.2275 48.8179
|
| 39 |
+
S 51.2689 52.2809 48.6220
|
| 40 |
+
S 51.2504 52.3084 48.3922
|
| 41 |
+
S 51.2896 52.2358 48.1321
|
| 42 |
+
S 51.3659 52.1500 47.8944
|
| 43 |
+
S 51.6020 52.1950 47.7762
|
| 44 |
+
S 51.7965 52.2818 47.7850
|
| 45 |
+
S 51.8518 52.5055 47.6223
|
| 46 |
+
S 51.8806 52.5858 47.5000
|
| 47 |
+
S 51.8974 52.5187 47.3788
|
| 48 |
+
S 51.8612 52.3574 47.4305
|
| 49 |
+
S 51.6487 52.2375 47.4752
|
| 50 |
+
S 51.5318 52.3335 47.4819
|
| 51 |
+
S 51.4381 52.4570 47.6099
|
| 52 |
+
S 51.4089 52.4645 47.6950
|
| 53 |
+
S 51.3916 52.4407 47.6572
|
| 54 |
+
S 51.3839 52.3969 47.6877
|
| 55 |
+
S 51.4072 52.4347 47.7476
|
| 56 |
+
S 51.3708 52.6139 47.7515
|
| 57 |
+
S 51.3464 52.7512 47.5771
|
| 58 |
+
S 51.4462 52.7883 47.3282
|
| 59 |
+
S 51.4808 52.7102 47.1333
|
| 60 |
+
S 51.5434 52.5683 47.0267
|
| 61 |
+
S 51.6268 52.3262 46.8500
|
| 62 |
+
S 51.6931 52.1441 46.4980
|
| 63 |
+
S 51.7159 52.2192 46.0936
|
| 64 |
+
S 51.9408 52.2791 45.9008
|
4yxo_ligand_native_264/MCpath41.xyz
ADDED
|
@@ -0,0 +1,38 @@
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+
36
|
| 2 |
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36
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| 38 |
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4yxo_ligand_native_264/MCpath42.xyz
ADDED
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@@ -0,0 +1,175 @@
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173
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4yxo_ligand_native_264/MCpath43.xyz
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
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63
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| 2 |
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63
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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S 50.4876 49.9569 49.4675
|
| 20 |
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S 50.5403 50.1841 49.4153
|
| 21 |
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S 50.5645 50.4251 49.2172
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| 22 |
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|
| 23 |
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S 50.6288 50.8060 49.1104
|
| 24 |
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S 50.6435 50.9533 48.9214
|
| 25 |
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S 50.6669 51.1702 48.8066
|
| 26 |
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S 50.7283 51.2885 48.7008
|
| 27 |
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S 50.7552 51.2495 48.7397
|
| 28 |
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S 50.8368 51.2335 48.7555
|
| 29 |
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S 50.8622 51.1903 48.9049
|
| 30 |
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S 50.7048 51.2049 48.9927
|
| 31 |
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S 50.5164 51.3407 49.1284
|
| 32 |
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S 50.3029 51.4556 49.3145
|
| 33 |
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S 50.1430 51.6205 49.5340
|
| 34 |
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S 50.1105 51.5751 49.6238
|
| 35 |
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S 50.1419 51.5728 49.7706
|
| 36 |
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S 50.1683 51.7725 49.6898
|
| 37 |
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S 50.2527 51.9847 49.5301
|
| 38 |
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S 50.3619 52.1648 49.4440
|
| 39 |
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S 50.4358 52.3115 49.4893
|
| 40 |
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S 50.5012 52.4341 49.6586
|
| 41 |
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S 50.5343 52.7779 49.6998
|
| 42 |
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S 50.6443 53.0392 49.6436
|
| 43 |
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S 50.8700 53.3918 49.5321
|
| 44 |
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S 51.1467 53.7836 49.3970
|
| 45 |
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S 51.4827 54.0090 49.5474
|
| 46 |
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S 51.6225 54.2412 49.6223
|
| 47 |
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S 51.7174 54.3192 49.6683
|
| 48 |
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S 51.7238 54.4464 49.6843
|
| 49 |
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S 51.6562 54.6358 49.6765
|
| 50 |
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S 51.7408 54.6608 49.5709
|
| 51 |
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S 52.0022 54.5819 49.4142
|
| 52 |
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S 52.2708 54.5110 49.3695
|
| 53 |
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S 52.4411 54.4741 49.5139
|
| 54 |
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S 52.6488 54.5317 49.6273
|
| 55 |
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S 52.8904 54.5974 49.6698
|
| 56 |
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S 53.0469 54.7403 49.6151
|
| 57 |
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S 53.1702 54.7986 49.5180
|
| 58 |
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S 53.3055 54.7610 49.3960
|
| 59 |
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S 53.4677 54.7849 49.3143
|
| 60 |
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S 53.5691 54.7546 49.1643
|
| 61 |
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S 53.6021 54.7029 49.1694
|
| 62 |
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S 53.7067 54.5305 49.1366
|
| 63 |
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S 53.7571 54.3579 49.1000
|
| 64 |
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S 53.6484 54.3075 49.0463
|
| 65 |
+
S 53.4989 54.3157 48.8621
|
4yxo_ligand_native_264/MCpath44.xyz
ADDED
|
@@ -0,0 +1,52 @@
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50
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| 19 |
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| 20 |
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| 21 |
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| 24 |
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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 50.6117 49.8664 48.7157
|
| 33 |
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S 50.6602 50.1034 48.2954
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 50.3905 51.9342 47.3257
|
| 39 |
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|
| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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S 50.4772 51.3194 46.6886
|
| 50 |
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| 51 |
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|
| 52 |
+
S 50.1781 51.5934 46.0043
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4yxo_ligand_native_264/MCpath45.xyz
ADDED
|
@@ -0,0 +1,105 @@
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| 1 |
+
103
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103
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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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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| 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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| 65 |
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|
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|
| 69 |
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S 51.1150 49.6087 49.1325
|
| 70 |
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|
| 71 |
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S 51.4185 50.5527 48.6332
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| 72 |
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|
| 73 |
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S 51.2591 50.9675 48.5987
|
| 74 |
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S 51.1312 50.9863 48.6065
|
| 75 |
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S 50.8999 50.9557 48.5923
|
| 76 |
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S 50.6935 50.9103 48.5274
|
| 77 |
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S 50.5235 50.8829 48.5591
|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 96 |
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| 97 |
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| 100 |
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| 101 |
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| 105 |
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|
4yxo_ligand_native_264/MCpath46.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 1 |
+
87
|
| 2 |
+
87
|
| 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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S 49.6635 49.7800 49.5273
|
| 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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S 49.5998 49.6273 49.4026
|
| 23 |
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S 49.5645 49.5414 49.2982
|
| 24 |
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S 49.5844 49.3976 49.2692
|
| 25 |
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S 49.5777 49.2663 49.4452
|
| 26 |
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S 49.4309 49.1279 49.7334
|
| 27 |
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S 49.3801 49.0558 50.0930
|
| 28 |
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|
| 29 |
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S 49.3244 49.1816 50.4226
|
| 30 |
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S 49.3528 49.3503 50.5134
|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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|
| 39 |
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S 49.4961 49.2202 50.9865
|
| 40 |
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S 49.5594 49.3558 50.9273
|
| 41 |
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S 49.6208 49.7440 50.9442
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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 50.9261 51.9664 48.3350
|
| 55 |
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S 50.8175 51.9327 48.3797
|
| 56 |
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S 50.5593 51.8881 48.5427
|
| 57 |
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S 50.3091 51.9602 48.6564
|
| 58 |
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S 50.0671 52.1636 48.7856
|
| 59 |
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S 49.8832 52.3463 49.0446
|
| 60 |
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S 49.6670 52.5130 49.1397
|
| 61 |
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S 49.7267 52.6739 49.1199
|
| 62 |
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S 49.7005 52.7315 49.0505
|
| 63 |
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S 49.5744 52.7854 48.8522
|
| 64 |
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S 49.3738 52.8454 48.5805
|
| 65 |
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S 49.2117 52.9362 48.4749
|
| 66 |
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S 49.1466 53.0119 48.4392
|
| 67 |
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S 49.1988 53.0222 48.4429
|
| 68 |
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S 49.3665 52.8634 48.3156
|
| 69 |
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S 49.4418 52.5520 48.1892
|
| 70 |
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S 49.4087 52.3111 48.0209
|
| 71 |
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S 49.5334 52.0231 47.7642
|
| 72 |
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S 49.6525 51.8709 47.5337
|
| 73 |
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S 49.6861 51.7989 47.4897
|
| 74 |
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S 49.7045 51.6355 47.4135
|
| 75 |
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S 49.7057 51.3557 47.2266
|
| 76 |
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S 49.4716 51.1975 47.0478
|
| 77 |
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S 49.3302 51.2085 46.8354
|
| 78 |
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S 49.2340 51.1408 46.4855
|
| 79 |
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S 49.1563 51.0654 46.1510
|
| 80 |
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S 49.1930 50.9798 46.0464
|
| 81 |
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S 49.3326 50.9995 46.0900
|
| 82 |
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S 49.4988 50.9788 45.9515
|
| 83 |
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S 49.6682 51.0387 45.7642
|
| 84 |
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S 49.7998 51.1669 45.7139
|
| 85 |
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S 49.8764 51.4253 45.5959
|
| 86 |
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S 49.8662 51.7444 45.5574
|
| 87 |
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S 49.9384 52.1131 45.6242
|
| 88 |
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S 49.9231 52.4645 45.5969
|
| 89 |
+
S 49.8076 52.8526 45.6659
|
4yxo_ligand_native_264/MCpath47.xyz
ADDED
|
@@ -0,0 +1,61 @@
|
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|
| 1 |
+
59
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| 2 |
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59
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| 12 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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|
| 25 |
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S 49.3364 49.3950 49.6462
|
| 26 |
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S 49.1992 49.2913 49.5588
|
| 27 |
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S 49.3075 49.3060 49.6663
|
| 28 |
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S 49.2982 49.4224 49.8235
|
| 29 |
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|
| 30 |
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S 49.0108 49.7226 49.9437
|
| 31 |
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S 49.1124 49.7829 49.9268
|
| 32 |
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S 49.2255 49.6257 49.7954
|
| 33 |
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S 49.2999 49.4176 49.6832
|
| 34 |
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S 49.5050 49.2897 49.6870
|
| 35 |
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S 49.5430 49.2586 49.5539
|
| 36 |
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S 49.4918 49.3142 49.4716
|
| 37 |
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S 49.5729 49.3908 49.3642
|
| 38 |
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|
| 39 |
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|
| 40 |
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S 50.3259 49.7864 49.2077
|
| 41 |
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S 50.8057 50.4147 49.0629
|
| 42 |
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|
| 43 |
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S 51.4095 51.8955 48.4241
|
| 44 |
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S 51.4918 52.3803 48.3931
|
| 45 |
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S 51.5350 52.6570 48.4883
|
| 46 |
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S 51.5511 52.6795 48.4504
|
| 47 |
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S 51.5197 52.5965 48.2572
|
| 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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|
4yxo_ligand_native_264/MCpath48.xyz
ADDED
|
@@ -0,0 +1,87 @@
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|
| 1 |
+
85
|
| 2 |
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85
|
| 3 |
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| 4 |
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| 6 |
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| 7 |
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| 8 |
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|
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|
| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 48 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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S 50.6190 49.7583 46.4240
|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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| 85 |
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|
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|
| 87 |
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|
4yxo_ligand_native_264/MCpath49.xyz
ADDED
|
@@ -0,0 +1,55 @@
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| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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S 50.3952 50.1901 48.4961
|
| 21 |
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S 50.3237 50.3318 48.7316
|
| 22 |
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|
| 23 |
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S 50.0803 50.2952 48.9636
|
| 24 |
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S 50.1090 50.1989 48.9691
|
| 25 |
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S 50.2080 50.1626 48.8142
|
| 26 |
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S 50.3592 50.2822 48.7704
|
| 27 |
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S 50.4977 50.4329 48.6708
|
| 28 |
+
S 50.7570 50.5689 48.4428
|
| 29 |
+
S 50.9655 50.7171 48.0542
|
| 30 |
+
S 51.1972 50.8720 47.6925
|
| 31 |
+
S 51.3376 51.0614 47.4699
|
| 32 |
+
S 51.3450 51.3000 47.4658
|
| 33 |
+
S 51.4422 51.5506 47.4256
|
| 34 |
+
S 51.3375 51.8064 47.3758
|
| 35 |
+
S 51.2189 52.1207 47.3635
|
| 36 |
+
S 51.1394 52.2774 47.3955
|
| 37 |
+
S 51.0616 52.4065 47.4087
|
| 38 |
+
S 51.2649 52.4707 47.3904
|
| 39 |
+
S 51.4518 52.5479 47.5081
|
| 40 |
+
S 51.5454 52.6382 47.6519
|
| 41 |
+
S 51.6821 52.6618 47.6333
|
| 42 |
+
S 51.8021 52.7096 47.7024
|
| 43 |
+
S 51.9058 52.7641 47.7831
|
| 44 |
+
S 51.9944 52.8339 47.7493
|
| 45 |
+
S 52.1323 52.8235 47.6348
|
| 46 |
+
S 52.2778 52.7425 47.4687
|
| 47 |
+
S 52.6328 52.5903 47.3679
|
| 48 |
+
S 52.8534 52.4677 47.3010
|
| 49 |
+
S 53.1358 52.4296 47.2228
|
| 50 |
+
S 53.3152 52.4134 47.1674
|
| 51 |
+
S 53.4521 52.3707 47.2115
|
| 52 |
+
S 53.5029 52.4703 47.1513
|
| 53 |
+
S 53.6396 52.6560 47.1485
|
| 54 |
+
S 53.8040 52.7744 47.2432
|
| 55 |
+
S 53.7545 52.9354 47.1563
|
4yxo_ligand_native_264/MCpath5.xyz
ADDED
|
@@ -0,0 +1,37 @@
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| 1 |
+
35
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| 2 |
+
35
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| 3 |
+
S 49.3736 49.2811 49.6497
|
| 4 |
+
S 49.3741 49.1232 49.6693
|
| 5 |
+
S 49.3794 49.0858 49.7283
|
| 6 |
+
S 49.4355 49.2431 49.6571
|
| 7 |
+
S 49.3953 49.4275 49.6083
|
| 8 |
+
S 49.4245 49.4911 49.5272
|
| 9 |
+
S 49.4209 49.4607 49.5043
|
| 10 |
+
S 49.5073 49.5026 49.5492
|
| 11 |
+
S 49.5956 49.6123 49.5875
|
| 12 |
+
S 49.6075 49.6860 49.4487
|
| 13 |
+
S 49.7413 49.5428 49.4001
|
| 14 |
+
S 49.8717 49.3520 49.2507
|
| 15 |
+
S 49.8656 49.1725 49.2187
|
| 16 |
+
S 49.7387 49.0861 49.2279
|
| 17 |
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S 49.7191 49.0722 49.1710
|
| 18 |
+
S 49.8450 49.2625 49.0975
|
| 19 |
+
S 49.9170 49.4919 49.1426
|
| 20 |
+
S 50.0759 49.6953 49.2543
|
| 21 |
+
S 50.4566 49.8610 49.1625
|
| 22 |
+
S 50.8008 50.1112 49.0721
|
| 23 |
+
S 50.9570 50.5488 48.7840
|
| 24 |
+
S 51.0129 50.9174 48.4945
|
| 25 |
+
S 51.1353 51.1234 48.2979
|
| 26 |
+
S 51.2447 51.2993 48.1677
|
| 27 |
+
S 51.2105 51.5110 48.0815
|
| 28 |
+
S 51.2465 51.7390 48.1174
|
| 29 |
+
S 51.2753 51.9012 47.9731
|
| 30 |
+
S 51.3635 52.0845 47.8610
|
| 31 |
+
S 51.3835 52.2963 47.6707
|
| 32 |
+
S 51.4227 52.4491 47.6100
|
| 33 |
+
S 51.5019 52.5866 47.7122
|
| 34 |
+
S 51.4310 52.6944 47.7393
|
| 35 |
+
S 51.3275 52.7234 47.8504
|
| 36 |
+
S 51.2065 52.8091 47.9526
|
| 37 |
+
S 51.1644 52.9977 47.9680
|
4yxo_ligand_native_264/MCpath50.xyz
ADDED
|
@@ -0,0 +1,81 @@
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|
| 1 |
+
79
|
| 2 |
+
79
|
| 3 |
+
S 49.6683 49.2221 49.3244
|
| 4 |
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S 49.6451 49.3150 49.2705
|
| 5 |
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S 49.7875 49.2924 49.3662
|
| 6 |
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S 49.9050 49.3972 49.4006
|
| 7 |
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S 50.0485 49.4537 49.5315
|
| 8 |
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S 50.1447 49.4760 49.4797
|
| 9 |
+
S 50.2060 49.4681 49.3812
|
| 10 |
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S 50.1968 49.4530 49.2201
|
| 11 |
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S 50.2104 49.3746 49.2314
|
| 12 |
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S 50.2067 49.2708 49.2368
|
| 13 |
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S 50.1767 49.3464 49.2647
|
| 14 |
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S 50.1550 49.4326 49.2002
|
| 15 |
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S 50.1111 49.4819 49.2008
|
| 16 |
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S 50.2089 49.5107 49.2093
|
| 17 |
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S 50.3123 49.4710 49.0272
|
| 18 |
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S 50.4028 49.5321 48.7530
|
| 19 |
+
S 50.5459 49.6522 48.3087
|
| 20 |
+
S 50.6936 49.7237 48.0146
|
| 21 |
+
S 50.7264 49.8011 47.6306
|
| 22 |
+
S 50.7685 49.7310 47.2925
|
| 23 |
+
S 50.7086 49.6074 47.1678
|
| 24 |
+
S 50.6181 49.5247 47.1017
|
| 25 |
+
S 50.5499 49.5480 47.0929
|
| 26 |
+
S 50.5427 49.6729 47.2316
|
| 27 |
+
S 50.4755 49.8537 47.3512
|
| 28 |
+
S 50.5615 50.1935 47.4347
|
| 29 |
+
S 50.6162 50.6897 47.4191
|
| 30 |
+
S 50.7785 51.2342 47.2999
|
| 31 |
+
S 50.9662 51.7245 47.1220
|
| 32 |
+
S 51.1211 51.9627 46.9854
|
| 33 |
+
S 51.1245 51.8982 46.9424
|
| 34 |
+
S 51.0825 51.8195 47.0092
|
| 35 |
+
S 51.1164 51.6677 47.0742
|
| 36 |
+
S 51.3035 51.5487 47.2783
|
| 37 |
+
S 51.4318 51.4766 47.5918
|
| 38 |
+
S 51.4640 51.4588 47.8248
|
| 39 |
+
S 51.4972 51.4237 48.0739
|
| 40 |
+
S 51.4507 51.4026 48.2969
|
| 41 |
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S 51.2412 51.5132 48.4358
|
| 42 |
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S 51.1173 51.5747 48.5545
|
| 43 |
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S 51.0997 51.6102 48.6751
|
| 44 |
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S 51.0534 51.6158 48.8263
|
| 45 |
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S 51.0683 51.4924 49.1004
|
| 46 |
+
S 51.0434 51.3325 49.2177
|
| 47 |
+
S 50.9301 51.1162 49.2790
|
| 48 |
+
S 50.4733 51.0084 49.2866
|
| 49 |
+
S 49.9198 51.1831 49.4132
|
| 50 |
+
S 49.6085 51.4510 49.4823
|
| 51 |
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S 49.5580 51.6019 49.5254
|
| 52 |
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S 49.4075 51.6406 49.6939
|
| 53 |
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S 49.2880 51.5363 49.8204
|
| 54 |
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S 49.3236 51.4979 49.8989
|
| 55 |
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S 49.3432 51.6763 49.6267
|
| 56 |
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S 49.4043 51.8234 49.4207
|
| 57 |
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S 49.5280 51.9863 49.2857
|
| 58 |
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S 49.8105 52.0773 49.1393
|
| 59 |
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S 49.9134 52.2092 49.1137
|
| 60 |
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S 50.0896 52.5518 49.0132
|
| 61 |
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S 50.3297 52.8906 49.1629
|
| 62 |
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S 50.6450 53.1493 49.2873
|
| 63 |
+
S 51.0488 53.2013 49.3532
|
| 64 |
+
S 51.3545 53.3828 49.3339
|
| 65 |
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S 51.5968 53.6184 49.3551
|
| 66 |
+
S 51.8691 53.9484 49.3537
|
| 67 |
+
S 52.0099 54.2578 49.2795
|
| 68 |
+
S 52.0663 54.3819 49.2294
|
| 69 |
+
S 52.1458 54.4759 49.1848
|
| 70 |
+
S 52.3806 54.4349 49.2034
|
| 71 |
+
S 52.7295 54.3129 49.1701
|
| 72 |
+
S 52.9564 54.3034 49.0735
|
| 73 |
+
S 53.0417 54.2874 49.1049
|
| 74 |
+
S 53.2057 54.2050 49.3953
|
| 75 |
+
S 53.4778 54.1482 49.7186
|
| 76 |
+
S 53.7789 54.2479 49.9057
|
| 77 |
+
S 53.9583 54.4015 50.0960
|
| 78 |
+
S 53.9135 54.4882 50.2845
|
| 79 |
+
S 53.7064 54.5526 50.3854
|
| 80 |
+
S 53.5771 54.7465 50.4279
|
| 81 |
+
S 53.3422 55.0018 50.5351
|
4yxo_ligand_native_264/MCpath6.xyz
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
77
|
| 2 |
+
77
|
| 3 |
+
S 49.5455 48.9406 49.4078
|
| 4 |
+
S 49.5432 48.9837 49.3065
|
| 5 |
+
S 49.6045 49.0729 49.3128
|
| 6 |
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S 49.6380 49.0541 49.4188
|
| 7 |
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S 49.5491 49.0866 49.5060
|
| 8 |
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S 49.3106 49.2334 49.5983
|
| 9 |
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S 49.1821 49.2828 49.5787
|
| 10 |
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S 49.2948 49.2296 49.7059
|
| 11 |
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|
| 12 |
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|
| 13 |
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S 49.7663 49.4423 49.5675
|
| 14 |
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S 49.6747 49.4401 49.2950
|
| 15 |
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S 49.5901 49.2495 49.2837
|
| 16 |
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|
| 17 |
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S 49.5837 49.0216 49.3783
|
| 18 |
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S 49.5811 49.1429 49.4324
|
| 19 |
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S 49.5580 49.3268 49.5329
|
| 20 |
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S 49.5268 49.4498 49.5323
|
| 21 |
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S 49.5626 49.6531 49.5702
|
| 22 |
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S 49.6762 49.7757 49.6044
|
| 23 |
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S 49.7802 49.7585 49.6159
|
| 24 |
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S 49.7716 49.8264 49.6452
|
| 25 |
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S 49.6785 49.9694 49.6542
|
| 26 |
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S 49.7062 50.1344 49.5956
|
| 27 |
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S 49.8577 50.3493 49.4455
|
| 28 |
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S 49.8895 50.7946 49.3868
|
| 29 |
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S 49.7865 51.2897 49.2156
|
| 30 |
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S 49.6614 51.6590 49.1599
|
| 31 |
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S 49.5066 51.8959 49.1134
|
| 32 |
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S 49.5016 51.8280 48.9998
|
| 33 |
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S 49.7669 51.6921 48.7603
|
| 34 |
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S 49.9985 51.6556 48.3660
|
| 35 |
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S 50.1998 51.6161 48.0313
|
| 36 |
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S 50.4931 51.4988 47.6808
|
| 37 |
+
S 50.7524 51.3421 47.2309
|
| 38 |
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S 50.8909 51.2540 46.9205
|
| 39 |
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S 51.0050 51.1207 46.7622
|
| 40 |
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S 51.0222 51.1121 46.7113
|
| 41 |
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S 50.9130 51.0979 46.5954
|
| 42 |
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S 50.7587 51.0651 46.5519
|
| 43 |
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S 50.5473 51.0379 46.5379
|
| 44 |
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S 50.2676 51.0819 46.5099
|
| 45 |
+
S 50.0555 51.2754 46.4465
|
| 46 |
+
S 49.9318 51.5549 46.3294
|
| 47 |
+
S 49.8103 51.6648 46.2706
|
| 48 |
+
S 49.6024 51.5869 46.0861
|
| 49 |
+
S 49.4581 51.6166 45.8398
|
| 50 |
+
S 49.5343 51.6111 45.7652
|
| 51 |
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S 49.7198 51.5061 45.8197
|
| 52 |
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S 49.8316 51.4522 45.9803
|
| 53 |
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S 49.7552 51.4372 46.0906
|
| 54 |
+
S 49.5703 51.3799 46.2103
|
| 55 |
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S 49.5337 51.2047 46.4503
|
| 56 |
+
S 49.3889 51.1045 46.7971
|
| 57 |
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S 49.2468 51.1632 47.1542
|
| 58 |
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S 49.2785 51.2275 47.4353
|
| 59 |
+
S 49.3067 51.3011 47.6583
|
| 60 |
+
S 49.3137 51.4165 47.7521
|
| 61 |
+
S 49.3270 51.4327 47.6878
|
| 62 |
+
S 49.4020 51.3557 47.6716
|
| 63 |
+
S 49.5358 51.2730 47.8024
|
| 64 |
+
S 49.5148 51.1708 47.8491
|
| 65 |
+
S 49.6587 51.1781 47.8522
|
| 66 |
+
S 49.8011 51.2306 47.9191
|
| 67 |
+
S 49.7342 51.2182 47.9622
|
| 68 |
+
S 49.6719 51.0869 47.8949
|
| 69 |
+
S 49.5491 51.1510 47.9197
|
| 70 |
+
S 49.4598 51.2606 47.9367
|
| 71 |
+
S 49.3883 51.2663 47.9422
|
| 72 |
+
S 49.5629 51.3054 47.8576
|
| 73 |
+
S 49.7757 51.3910 47.6624
|
| 74 |
+
S 49.8382 51.5488 47.4764
|
| 75 |
+
S 49.6898 51.7730 47.3755
|
| 76 |
+
S 49.4303 52.1056 47.1459
|
| 77 |
+
S 49.2710 52.7616 46.8216
|
| 78 |
+
S 49.3918 53.3853 46.6696
|
| 79 |
+
S 49.6370 53.8818 46.6315
|
4yxo_ligand_native_264/MCpath7.xyz
ADDED
|
@@ -0,0 +1,54 @@
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|
|
| 1 |
+
52
|
| 2 |
+
52
|
| 3 |
+
S 49.8178 49.1083 49.2092
|
| 4 |
+
S 49.7958 49.1041 49.1440
|
| 5 |
+
S 49.6976 49.2691 49.0835
|
| 6 |
+
S 49.6108 49.4936 48.9985
|
| 7 |
+
S 49.6978 49.6410 48.9722
|
| 8 |
+
S 49.7568 49.6408 49.0126
|
| 9 |
+
S 49.8171 49.4842 49.1625
|
| 10 |
+
S 49.7725 49.3457 49.2844
|
| 11 |
+
S 49.7637 49.2309 49.5106
|
| 12 |
+
S 49.6782 49.1906 49.5860
|
| 13 |
+
S 49.5371 49.1600 49.6212
|
| 14 |
+
S 49.4030 49.0649 49.6589
|
| 15 |
+
S 49.3529 49.0155 49.7273
|
| 16 |
+
S 49.3240 49.0080 49.7999
|
| 17 |
+
S 49.2674 49.0408 49.7870
|
| 18 |
+
S 49.2826 49.2056 49.7157
|
| 19 |
+
S 49.4188 49.4092 49.6519
|
| 20 |
+
S 49.6391 49.6140 49.6600
|
| 21 |
+
S 49.7454 49.8735 49.4413
|
| 22 |
+
S 49.9106 50.1657 49.2312
|
| 23 |
+
S 50.2704 50.5478 49.2002
|
| 24 |
+
S 50.6944 50.7902 49.0701
|
| 25 |
+
S 50.8751 51.2006 48.9878
|
| 26 |
+
S 50.9171 51.5526 48.9174
|
| 27 |
+
S 50.9673 51.8150 48.7023
|
| 28 |
+
S 51.1001 51.9018 48.4905
|
| 29 |
+
S 51.1883 51.8881 48.4598
|
| 30 |
+
S 51.1558 51.7404 48.3677
|
| 31 |
+
S 51.1676 51.7070 48.1500
|
| 32 |
+
S 51.1193 51.5420 48.0649
|
| 33 |
+
S 51.0566 51.3425 48.1860
|
| 34 |
+
S 51.0154 51.1427 48.3097
|
| 35 |
+
S 50.9720 51.0481 48.1723
|
| 36 |
+
S 50.9854 51.0282 48.0870
|
| 37 |
+
S 50.9507 51.1781 48.1214
|
| 38 |
+
S 50.9601 51.2904 48.3222
|
| 39 |
+
S 50.9487 51.3081 48.3637
|
| 40 |
+
S 51.0183 51.2180 48.4220
|
| 41 |
+
S 51.0361 51.2685 48.6228
|
| 42 |
+
S 51.1485 51.3231 48.6652
|
| 43 |
+
S 51.4345 51.2515 48.5666
|
| 44 |
+
S 51.6182 51.2880 48.4706
|
| 45 |
+
S 51.7495 51.4605 48.3437
|
| 46 |
+
S 51.9007 51.5479 48.3296
|
| 47 |
+
S 52.1302 51.6119 48.2495
|
| 48 |
+
S 52.3446 51.6244 48.0990
|
| 49 |
+
S 52.5316 51.7669 48.0032
|
| 50 |
+
S 52.6248 51.8596 47.9100
|
| 51 |
+
S 52.6582 52.0121 47.7951
|
| 52 |
+
S 52.5976 52.3036 47.7425
|
| 53 |
+
S 52.6381 52.6360 47.5781
|
| 54 |
+
S 52.7172 52.9536 47.4870
|
4yxo_ligand_native_264/MCpath8.xyz
ADDED
|
@@ -0,0 +1,40 @@
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|
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|
|
|
|
|
| 1 |
+
38
|
| 2 |
+
38
|
| 3 |
+
S 49.2556 48.7434 49.5329
|
| 4 |
+
S 49.2359 48.8329 49.5719
|
| 5 |
+
S 49.2895 48.9976 49.6007
|
| 6 |
+
S 49.3854 49.0826 49.5826
|
| 7 |
+
S 49.5538 49.1880 49.5785
|
| 8 |
+
S 49.7432 49.3506 49.5628
|
| 9 |
+
S 49.8664 49.5913 49.4118
|
| 10 |
+
S 49.8842 49.8019 49.2121
|
| 11 |
+
S 49.8746 49.8850 49.1783
|
| 12 |
+
S 49.7764 49.9476 49.1625
|
| 13 |
+
S 49.6325 50.0667 49.1991
|
| 14 |
+
S 49.6315 50.2109 49.3013
|
| 15 |
+
S 49.5647 50.3971 49.2183
|
| 16 |
+
S 49.5796 50.5913 49.2300
|
| 17 |
+
S 49.5937 50.7683 49.2761
|
| 18 |
+
S 49.7035 50.8222 49.2473
|
| 19 |
+
S 49.8852 50.8370 49.2472
|
| 20 |
+
S 49.9657 50.7934 49.2677
|
| 21 |
+
S 50.2420 50.7569 49.3464
|
| 22 |
+
S 50.5563 50.8211 49.3080
|
| 23 |
+
S 50.7359 51.1347 49.1554
|
| 24 |
+
S 50.7846 51.6229 48.9186
|
| 25 |
+
S 50.8178 52.0558 48.6150
|
| 26 |
+
S 50.8297 52.4073 48.3673
|
| 27 |
+
S 50.7860 52.6987 48.1652
|
| 28 |
+
S 50.5495 52.8672 48.1862
|
| 29 |
+
S 50.3939 52.9360 48.3608
|
| 30 |
+
S 50.2902 52.9486 48.4594
|
| 31 |
+
S 50.3339 52.8896 48.4946
|
| 32 |
+
S 50.4732 52.9032 48.4356
|
| 33 |
+
S 50.6170 52.8836 48.3155
|
| 34 |
+
S 50.7085 52.9449 48.4347
|
| 35 |
+
S 50.6207 53.0655 48.5792
|
| 36 |
+
S 50.4281 53.2241 48.6169
|
| 37 |
+
S 50.3002 53.4026 48.5871
|
| 38 |
+
S 50.2812 53.7487 48.5747
|
| 39 |
+
S 50.5002 54.1386 48.5817
|
| 40 |
+
S 50.9467 54.2076 48.6610
|