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- .gitattributes +50 -0
- 1df8_ligand_native_359/MCpath1.xyz +78 -0
- 1df8_ligand_native_359/MCpath10.xyz +165 -0
- 1df8_ligand_native_359/MCpath11.xyz +84 -0
- 1df8_ligand_native_359/MCpath12.xyz +179 -0
- 1df8_ligand_native_359/MCpath13.xyz +113 -0
- 1df8_ligand_native_359/MCpath14.xyz +176 -0
- 1df8_ligand_native_359/MCpath15.xyz +256 -0
- 1df8_ligand_native_359/MCpath16.xyz +99 -0
- 1df8_ligand_native_359/MCpath17.xyz +188 -0
- 1df8_ligand_native_359/MCpath18.xyz +111 -0
- 1df8_ligand_native_359/MCpath19.xyz +199 -0
- 1df8_ligand_native_359/MCpath2.xyz +100 -0
- 1df8_ligand_native_359/MCpath20.xyz +116 -0
- 1df8_ligand_native_359/MCpath21.xyz +134 -0
- 1df8_ligand_native_359/MCpath22.xyz +91 -0
- 1df8_ligand_native_359/MCpath23.xyz +107 -0
- 1df8_ligand_native_359/MCpath24.xyz +132 -0
- 1df8_ligand_native_359/MCpath25.xyz +123 -0
- 1df8_ligand_native_359/MCpath26.xyz +141 -0
- 1df8_ligand_native_359/MCpath27.xyz +159 -0
- 1df8_ligand_native_359/MCpath28.xyz +181 -0
- 1df8_ligand_native_359/MCpath29.xyz +114 -0
- 1df8_ligand_native_359/MCpath3.xyz +281 -0
- 1df8_ligand_native_359/MCpath30.xyz +213 -0
- 1df8_ligand_native_359/MCpath31.xyz +203 -0
- 1df8_ligand_native_359/MCpath32.xyz +110 -0
- 1df8_ligand_native_359/MCpath33.xyz +140 -0
- 1df8_ligand_native_359/MCpath34.xyz +146 -0
- 1df8_ligand_native_359/MCpath35.xyz +144 -0
- 1df8_ligand_native_359/MCpath36.xyz +180 -0
- 1df8_ligand_native_359/MCpath37.xyz +186 -0
- 1df8_ligand_native_359/MCpath38.xyz +112 -0
- 1df8_ligand_native_359/MCpath39.xyz +185 -0
- 1df8_ligand_native_359/MCpath4.xyz +165 -0
- 1df8_ligand_native_359/MCpath40.xyz +154 -0
- 1df8_ligand_native_359/MCpath41.xyz +148 -0
- 1df8_ligand_native_359/MCpath42.xyz +156 -0
- 1df8_ligand_native_359/MCpath43.xyz +96 -0
- 1df8_ligand_native_359/MCpath44.xyz +133 -0
- 1df8_ligand_native_359/MCpath45.xyz +148 -0
- 1df8_ligand_native_359/MCpath46.xyz +150 -0
- 1df8_ligand_native_359/MCpath47.xyz +239 -0
- 1df8_ligand_native_359/MCpath48.xyz +137 -0
- 1df8_ligand_native_359/MCpath49.xyz +152 -0
- 1df8_ligand_native_359/MCpath5.xyz +155 -0
- 1df8_ligand_native_359/MCpath50.xyz +129 -0
- 1df8_ligand_native_359/MCpath6.xyz +173 -0
- 1df8_ligand_native_359/MCpath7.xyz +243 -0
- 1df8_ligand_native_359/MCpath8.xyz +127 -0
.gitattributes
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5nyh_ligand_native_550/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5nyh_ligand_native_550/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1df8_ligand_native_359/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1df8_ligand_native_359/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1df8_ligand_native_359/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1df8_ligand_native_359/MCpath1.xyz
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1df8_ligand_native_359/MCpath10.xyz
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| 1 |
+
163
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| 2 |
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163
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| 3 |
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| 4 |
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| 23 |
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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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| 40 |
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| 41 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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S 56.3104 54.4409 51.7441
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| 76 |
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| 83 |
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S 56.2431 54.2660 51.6984
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| 84 |
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S 56.2147 54.5880 51.5917
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| 85 |
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S 56.2568 54.7802 51.5367
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| 86 |
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S 56.3324 54.7780 51.5453
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| 87 |
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S 56.4826 54.6853 51.5445
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| 88 |
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S 56.5131 54.6672 51.5774
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| 89 |
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S 56.5052 54.7194 51.6432
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| 90 |
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S 56.2954 54.6687 51.5229
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 114 |
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| 115 |
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| 116 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 133 |
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| 134 |
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| 136 |
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| 137 |
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| 143 |
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| 144 |
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| 146 |
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| 149 |
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| 150 |
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| 153 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 165 |
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1df8_ligand_native_359/MCpath11.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
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|
|
|
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|
|
|
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|
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|
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|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
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|
| 4 |
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| 5 |
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| 7 |
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|
| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 54.7342 56.5055 51.4260
|
| 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 54.3526 57.1923 51.3142
|
| 21 |
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S 54.2544 57.1639 51.3146
|
| 22 |
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S 54.1980 57.2497 51.3318
|
| 23 |
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S 54.3225 57.2904 51.2877
|
| 24 |
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S 54.4489 57.3564 51.4292
|
| 25 |
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S 54.4388 57.5324 51.4752
|
| 26 |
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S 54.4123 57.6951 51.2735
|
| 27 |
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S 54.3655 57.8698 51.2543
|
| 28 |
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S 54.3691 57.9486 51.2300
|
| 29 |
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S 54.4587 58.0619 51.3336
|
| 30 |
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S 54.4771 58.0089 51.5318
|
| 31 |
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S 54.4638 57.8684 51.7178
|
| 32 |
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S 54.4590 57.8694 51.6851
|
| 33 |
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S 54.5092 57.9209 51.5963
|
| 34 |
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S 54.4176 58.0236 51.6807
|
| 35 |
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S 54.4703 58.1075 51.8869
|
| 36 |
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S 54.5143 58.1194 52.1752
|
| 37 |
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S 54.3181 58.0730 52.4179
|
| 38 |
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S 54.2265 58.1475 52.5603
|
| 39 |
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S 54.2357 58.2911 52.7439
|
| 40 |
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S 54.2506 58.3147 52.7787
|
| 41 |
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S 54.4227 58.5000 52.6438
|
| 42 |
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S 54.3950 58.6528 52.6161
|
| 43 |
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S 54.4212 58.7192 52.7034
|
| 44 |
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S 54.3198 58.7122 52.7993
|
| 45 |
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S 54.2489 58.5910 52.8951
|
| 46 |
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S 54.2209 58.3299 53.0259
|
| 47 |
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S 54.2873 58.2511 53.1537
|
| 48 |
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S 54.3588 58.1772 53.2601
|
| 49 |
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S 54.4853 58.1653 53.3606
|
| 50 |
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S 54.5808 58.1746 53.4633
|
| 51 |
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S 54.5877 58.2850 53.5292
|
| 52 |
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S 54.4541 58.2969 53.6499
|
| 53 |
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S 54.3757 58.3618 53.7377
|
| 54 |
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S 54.3984 58.4497 53.9056
|
| 55 |
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S 54.2878 58.3572 54.0917
|
| 56 |
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S 54.4055 58.2878 54.1947
|
| 57 |
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S 54.4192 58.2052 54.2562
|
| 58 |
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S 54.4196 58.1663 54.3348
|
| 59 |
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S 54.4136 58.2337 54.4188
|
| 60 |
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S 54.3013 58.3272 54.6262
|
| 61 |
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S 54.2407 58.3478 54.9028
|
| 62 |
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S 54.2488 58.3315 55.0455
|
| 63 |
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S 54.3086 58.3829 55.1323
|
| 64 |
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S 54.3818 58.2953 55.2967
|
| 65 |
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S 54.3549 58.2600 55.4675
|
| 66 |
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S 54.2811 58.2118 55.6668
|
| 67 |
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S 54.3801 58.1032 55.9897
|
| 68 |
+
S 54.5113 57.9948 56.2568
|
| 69 |
+
S 54.6423 57.9442 56.6091
|
| 70 |
+
S 54.7455 58.0461 56.9108
|
| 71 |
+
S 54.6639 58.1345 56.9631
|
| 72 |
+
S 54.5726 58.1683 56.8103
|
| 73 |
+
S 54.5284 58.2939 56.6781
|
| 74 |
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S 54.4951 58.4503 56.6873
|
| 75 |
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S 54.5235 58.5311 56.7460
|
| 76 |
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S 54.4743 58.5713 56.8389
|
| 77 |
+
S 54.5235 58.5555 56.8459
|
| 78 |
+
S 54.5739 58.6347 56.8606
|
| 79 |
+
S 54.6141 58.7078 56.9870
|
| 80 |
+
S 54.5281 58.7748 57.1154
|
| 81 |
+
S 54.4977 58.9106 57.2743
|
| 82 |
+
S 54.4683 59.1306 57.4150
|
| 83 |
+
S 54.4494 59.4808 57.6692
|
| 84 |
+
S 54.4562 59.7633 57.8341
|
1df8_ligand_native_359/MCpath12.xyz
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
+
177
|
| 2 |
+
177
|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 83 |
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| 86 |
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S 56.0265 58.1539 52.0527
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| 87 |
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S 56.0931 58.1436 51.9080
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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S 56.2965 58.3214 52.2105
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| 98 |
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S 56.4688 58.3294 52.2873
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| 99 |
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S 56.5882 58.2811 52.4655
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| 100 |
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S 56.5364 58.1976 52.6208
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| 101 |
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S 56.5741 58.1049 52.7778
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| 102 |
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S 56.7373 58.0237 52.9516
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| 103 |
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S 56.6558 57.8769 53.3115
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| 104 |
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| 105 |
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S 56.5314 57.2313 54.0857
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| 106 |
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S 56.4732 56.8746 54.2512
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| 107 |
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S 56.4913 56.4918 54.2143
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| 108 |
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S 56.5271 56.2441 54.0150
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| 109 |
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S 56.6847 56.0461 53.8541
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| 110 |
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S 56.7461 55.8519 53.8183
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| 111 |
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S 56.7878 55.7079 53.7068
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| 112 |
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S 56.8718 55.5365 53.4528
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| 113 |
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S 56.9541 55.4066 52.9962
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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S 56.7634 55.2955 52.0649
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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S 56.5983 53.6609 52.0188
|
| 128 |
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S 56.4406 53.4957 52.2095
|
| 129 |
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S 56.2731 53.3942 52.2689
|
| 130 |
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S 56.1327 53.4249 52.3880
|
| 131 |
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S 56.0159 53.4635 52.4236
|
| 132 |
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S 55.9588 53.6012 52.4733
|
| 133 |
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S 55.9605 53.8803 52.5673
|
| 134 |
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S 56.0571 54.1320 52.7073
|
| 135 |
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S 56.1923 54.2061 52.9000
|
| 136 |
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S 56.2836 54.2240 53.0748
|
| 137 |
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S 56.3882 54.2779 53.1487
|
| 138 |
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S 56.4413 54.2235 53.2305
|
| 139 |
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S 56.4482 54.2508 53.4063
|
| 140 |
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S 56.5074 54.3195 53.5635
|
| 141 |
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S 56.5573 54.3521 53.7816
|
| 142 |
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S 56.5559 54.3250 54.0156
|
| 143 |
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S 56.4321 54.2417 54.2192
|
| 144 |
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S 56.3677 54.2141 54.4422
|
| 145 |
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S 56.3580 54.1165 54.6671
|
| 146 |
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S 56.3568 54.1312 54.8907
|
| 147 |
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S 56.3873 54.1897 55.0013
|
| 148 |
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S 56.3467 54.1264 55.1635
|
| 149 |
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S 56.2665 54.0288 55.4327
|
| 150 |
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S 56.0791 53.9764 55.6999
|
| 151 |
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|
| 152 |
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| 153 |
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|
| 154 |
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|
| 155 |
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S 55.3840 54.6216 56.4196
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| 156 |
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S 55.4459 54.9002 56.4435
|
| 157 |
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S 55.5892 55.1361 56.4014
|
| 158 |
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|
| 159 |
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S 55.7393 55.4066 56.1785
|
| 160 |
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S 55.7313 55.5281 56.0907
|
| 161 |
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S 55.7363 55.6389 55.9363
|
| 162 |
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S 55.6367 55.7256 55.8341
|
| 163 |
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S 55.6505 55.8499 55.8063
|
| 164 |
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|
| 165 |
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|
| 166 |
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S 56.1004 55.9870 55.9079
|
| 167 |
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|
| 168 |
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S 56.2728 56.1550 56.0061
|
| 169 |
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S 56.3173 56.2309 56.0872
|
| 170 |
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S 56.4658 56.3589 56.2114
|
| 171 |
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S 56.7065 56.5352 56.2646
|
| 172 |
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|
| 173 |
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|
| 174 |
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|
| 175 |
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|
| 176 |
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|
| 177 |
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| 178 |
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|
| 179 |
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|
1df8_ligand_native_359/MCpath13.xyz
ADDED
|
@@ -0,0 +1,113 @@
|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
|
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|
| 1 |
+
111
|
| 2 |
+
111
|
| 3 |
+
S 54.7732 56.1454 51.2855
|
| 4 |
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S 54.6040 56.2060 51.2956
|
| 5 |
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S 54.4205 56.3505 51.3044
|
| 6 |
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S 54.3181 56.4022 51.2748
|
| 7 |
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S 54.2972 56.4224 51.2685
|
| 8 |
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S 54.4007 56.3061 51.3174
|
| 9 |
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S 54.4618 56.1129 51.3484
|
| 10 |
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S 54.6132 56.0447 51.3855
|
| 11 |
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S 54.7364 56.0970 51.2911
|
| 12 |
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S 54.7137 56.2181 51.2907
|
| 13 |
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S 54.6094 56.3748 51.3028
|
| 14 |
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S 54.4271 56.5528 51.2409
|
| 15 |
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S 54.2783 56.6150 51.1260
|
| 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 54.7541 56.1917 51.1863
|
| 21 |
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S 54.6866 56.3098 51.2798
|
| 22 |
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S 54.5788 56.3391 51.2201
|
| 23 |
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S 54.3900 56.3865 51.2120
|
| 24 |
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S 54.2102 56.4467 51.3637
|
| 25 |
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S 54.1693 56.5780 51.3968
|
| 26 |
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S 54.1853 56.7126 51.3658
|
| 27 |
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S 54.3398 56.7771 51.3699
|
| 28 |
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S 54.4572 56.7109 51.3382
|
| 29 |
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S 54.5487 56.5896 51.1327
|
| 30 |
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S 54.6194 56.6122 51.1387
|
| 31 |
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S 54.4832 56.5497 51.2858
|
| 32 |
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S 54.3526 56.4961 51.3712
|
| 33 |
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S 54.3042 56.5424 51.5086
|
| 34 |
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S 54.2759 56.6198 51.5093
|
| 35 |
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S 54.3974 56.6356 51.5331
|
| 36 |
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S 54.4387 56.6280 51.5704
|
| 37 |
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S 54.4729 56.5290 51.6249
|
| 38 |
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S 54.5201 56.4161 51.5859
|
| 39 |
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S 54.5370 56.3194 51.5789
|
| 40 |
+
S 54.5399 56.3527 51.7157
|
| 41 |
+
S 54.5890 56.4711 51.8386
|
| 42 |
+
S 54.6616 56.4989 52.1207
|
| 43 |
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S 54.6672 56.4614 52.5419
|
| 44 |
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S 54.6480 56.3773 52.9746
|
| 45 |
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S 54.7055 56.2481 53.2511
|
| 46 |
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S 54.8526 56.2031 53.5142
|
| 47 |
+
S 55.0744 56.1604 53.6977
|
| 48 |
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S 55.3270 55.9508 53.7447
|
| 49 |
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S 55.6304 55.7832 53.6218
|
| 50 |
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S 55.7663 55.6966 53.3069
|
| 51 |
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S 55.8684 55.5118 53.0025
|
| 52 |
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S 55.9478 55.3243 52.8209
|
| 53 |
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S 55.8880 55.1471 52.7542
|
| 54 |
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S 55.9085 54.9977 52.6265
|
| 55 |
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S 56.0083 54.9605 52.4758
|
| 56 |
+
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1df8_ligand_native_359/MCpath14.xyz
ADDED
|
@@ -0,0 +1,176 @@
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1df8_ligand_native_359/MCpath15.xyz
ADDED
|
@@ -0,0 +1,256 @@
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| 1 |
+
254
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| 2 |
+
254
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| 3 |
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| 4 |
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| 33 |
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S 56.6087 58.1332 53.4642
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S 56.6299 58.2821 53.4521
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S 55.5198 60.0484 52.4184
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S 55.5676 60.2865 52.4507
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S 55.6320 60.5240 52.5347
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S 55.6812 60.6368 52.5776
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S 55.7175 60.5785 52.6617
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S 55.5529 60.4667 52.8211
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S 55.5100 60.5055 53.1906
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S 55.4452 60.7028 53.5604
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S 55.4612 60.9405 53.9051
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S 55.4444 61.0598 54.1562
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S 55.2868 61.0096 54.3329
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S 55.5273 60.8446 55.0354
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S 55.6499 60.8086 55.3963
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| 246 |
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S 55.6568 60.7669 55.7003
|
| 247 |
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S 55.7797 60.6495 55.9914
|
| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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| 253 |
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| 254 |
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| 255 |
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| 256 |
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1df8_ligand_native_359/MCpath16.xyz
ADDED
|
@@ -0,0 +1,99 @@
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| 1 |
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97
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| 2 |
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97
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 33 |
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| 49 |
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| 50 |
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| 54 |
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| 55 |
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| 57 |
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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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| 73 |
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| 75 |
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| 77 |
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| 78 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 99 |
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1df8_ligand_native_359/MCpath17.xyz
ADDED
|
@@ -0,0 +1,188 @@
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| 1 |
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186
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S 53.2222 58.2000 52.2799
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 169 |
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| 171 |
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| 173 |
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| 175 |
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| 176 |
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| 188 |
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1df8_ligand_native_359/MCpath18.xyz
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
+
109
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| 2 |
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109
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| 3 |
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| 33 |
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| 76 |
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| 77 |
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| 78 |
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| 81 |
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| 82 |
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| 83 |
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| 96 |
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| 97 |
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| 106 |
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| 107 |
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| 110 |
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| 111 |
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1df8_ligand_native_359/MCpath19.xyz
ADDED
|
@@ -0,0 +1,199 @@
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| 1 |
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197
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197
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1df8_ligand_native_359/MCpath2.xyz
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
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98
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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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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 92 |
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S 56.6104 54.4605 56.0954
|
| 93 |
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S 56.7451 54.3565 56.1810
|
| 94 |
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S 56.8863 54.2188 56.3911
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| 95 |
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S 56.9186 54.2122 56.6420
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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S 56.6303 54.5147 56.7948
|
1df8_ligand_native_359/MCpath20.xyz
ADDED
|
@@ -0,0 +1,116 @@
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| 1 |
+
114
|
| 2 |
+
114
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 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 55.4516 57.0891 52.6616
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| 39 |
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S 55.6333 57.1682 52.5354
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| 40 |
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S 55.7291 57.1991 52.5596
|
| 41 |
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S 55.7582 57.3249 52.5861
|
| 42 |
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S 55.6126 57.4328 52.4860
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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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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| 57 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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|
| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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S 54.2414 58.1678 54.8080
|
| 82 |
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S 54.2774 58.2316 54.9798
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| 83 |
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S 54.3127 58.4104 55.2804
|
| 84 |
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S 54.3140 58.5138 55.5971
|
| 85 |
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S 54.3670 58.6365 55.7521
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| 86 |
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S 54.2625 58.6703 55.8230
|
| 87 |
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| 88 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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|
| 94 |
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| 95 |
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| 99 |
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| 100 |
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| 101 |
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S 53.1341 60.5555 56.3634
|
| 102 |
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|
| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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1df8_ligand_native_359/MCpath21.xyz
ADDED
|
@@ -0,0 +1,134 @@
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| 1 |
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132
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| 2 |
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132
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| 3 |
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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 59.1004 54.0601 52.6960
|
| 103 |
+
S 59.1998 53.9208 52.6554
|
| 104 |
+
S 59.3707 53.9398 52.7354
|
| 105 |
+
S 59.5797 53.9415 52.7703
|
| 106 |
+
S 59.6820 53.8382 52.8314
|
| 107 |
+
S 59.6475 53.5738 53.0190
|
| 108 |
+
S 59.5584 53.3333 53.3045
|
| 109 |
+
S 59.6144 53.1848 53.6989
|
| 110 |
+
S 59.5858 52.9757 54.1165
|
| 111 |
+
S 59.3645 52.8292 54.3811
|
| 112 |
+
S 59.0783 52.6500 54.4843
|
| 113 |
+
S 58.7206 52.4004 54.5494
|
| 114 |
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S 58.4292 52.2346 54.6976
|
| 115 |
+
S 58.2681 52.2991 54.9725
|
| 116 |
+
S 58.1289 52.3431 55.2541
|
| 117 |
+
S 58.0715 52.3892 55.4632
|
| 118 |
+
S 57.9129 52.4797 55.6093
|
| 119 |
+
S 57.7550 52.5488 55.6923
|
| 120 |
+
S 57.5671 52.7007 55.6375
|
| 121 |
+
S 57.3868 52.7175 55.6391
|
| 122 |
+
S 57.2116 52.8262 55.7300
|
| 123 |
+
S 57.2088 52.9823 55.8524
|
| 124 |
+
S 57.1595 53.1325 55.9737
|
| 125 |
+
S 57.1746 53.2117 55.9611
|
| 126 |
+
S 57.2554 53.2498 55.9453
|
| 127 |
+
S 57.1975 53.2278 55.9400
|
| 128 |
+
S 57.0401 53.3087 55.9185
|
| 129 |
+
S 56.8749 53.5156 55.9021
|
| 130 |
+
S 56.8095 53.6658 55.9591
|
| 131 |
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S 56.8450 53.8683 56.2142
|
| 132 |
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S 56.8009 54.0143 56.4480
|
| 133 |
+
S 56.7490 54.1865 56.6864
|
| 134 |
+
S 56.5806 54.3854 56.7980
|
1df8_ligand_native_359/MCpath22.xyz
ADDED
|
@@ -0,0 +1,91 @@
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| 1 |
+
89
|
| 2 |
+
89
|
| 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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S 54.5404 56.5609 51.3623
|
| 13 |
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S 54.5703 56.7003 51.6265
|
| 14 |
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S 54.6453 56.6656 51.6482
|
| 15 |
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S 54.8083 56.4510 51.5298
|
| 16 |
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S 54.9358 56.3380 51.3390
|
| 17 |
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S 55.1536 56.2719 51.2236
|
| 18 |
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S 55.3843 56.1909 51.2844
|
| 19 |
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S 55.5528 56.0777 51.3409
|
| 20 |
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S 55.5630 55.9448 51.3621
|
| 21 |
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S 55.5581 55.8999 51.3455
|
| 22 |
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S 55.4967 56.0074 51.3490
|
| 23 |
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S 55.5556 56.1772 51.1856
|
| 24 |
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S 55.6347 56.2129 51.0781
|
| 25 |
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S 55.5459 56.1062 51.2248
|
| 26 |
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S 55.3401 56.0954 51.4176
|
| 27 |
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S 55.1875 56.1817 51.6257
|
| 28 |
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S 55.1875 56.4026 51.7545
|
| 29 |
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S 55.3218 56.5028 51.6719
|
| 30 |
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S 55.3894 56.3955 51.4327
|
| 31 |
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S 55.4308 56.3032 51.2424
|
| 32 |
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S 55.4441 56.3378 51.1664
|
| 33 |
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S 55.3657 56.4077 51.1731
|
| 34 |
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S 55.3099 56.5435 51.3153
|
| 35 |
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S 55.2798 56.7452 51.4996
|
| 36 |
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S 55.2283 56.8098 51.7413
|
| 37 |
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S 55.1144 56.8364 51.9783
|
| 38 |
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S 54.9426 56.7813 52.3039
|
| 39 |
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S 54.9635 56.7897 52.6531
|
| 40 |
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S 55.0655 56.7770 52.9433
|
| 41 |
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S 55.1396 56.6151 53.1514
|
| 42 |
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S 55.1705 56.3113 53.2895
|
| 43 |
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S 55.2774 56.0946 53.4095
|
| 44 |
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S 55.3966 55.9189 53.4723
|
| 45 |
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S 55.5005 55.7656 53.5154
|
| 46 |
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S 55.5212 55.5307 53.4827
|
| 47 |
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S 55.4205 55.3675 53.5773
|
| 48 |
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S 55.4180 55.3468 53.7215
|
| 49 |
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S 55.4470 55.3190 53.7410
|
| 50 |
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S 55.4064 55.2229 53.7721
|
| 51 |
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S 55.3857 55.0980 53.7136
|
| 52 |
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S 55.4037 55.0055 53.7072
|
| 53 |
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|
| 54 |
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S 55.5802 54.6770 53.6744
|
| 55 |
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S 55.6651 54.2982 53.6865
|
| 56 |
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S 55.7934 53.9480 53.5575
|
| 57 |
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S 55.8292 53.6018 53.3454
|
| 58 |
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S 56.0441 53.4004 53.3346
|
| 59 |
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S 56.3727 53.4627 53.4656
|
| 60 |
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S 56.7327 53.5984 53.5116
|
| 61 |
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S 56.9377 53.7776 53.5709
|
| 62 |
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S 57.0078 53.8342 53.5272
|
| 63 |
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S 57.0277 53.7047 53.4324
|
| 64 |
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S 56.9410 53.5674 53.3709
|
| 65 |
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S 56.8789 53.4832 53.2300
|
| 66 |
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S 56.9778 53.4623 53.0970
|
| 67 |
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S 57.0131 53.5595 53.1648
|
| 68 |
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S 56.9786 53.6340 53.1108
|
| 69 |
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S 56.9686 53.5012 52.9598
|
| 70 |
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S 57.0997 53.3450 53.0956
|
| 71 |
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S 57.1851 53.1808 53.2458
|
| 72 |
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S 57.1901 53.2137 53.1758
|
| 73 |
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S 57.1421 53.2645 53.0510
|
| 74 |
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S 57.2377 53.3293 53.0247
|
| 75 |
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S 57.3442 53.4113 53.0581
|
| 76 |
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S 57.3366 53.2928 53.1268
|
| 77 |
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S 57.5275 53.3533 53.2219
|
| 78 |
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S 57.6597 53.4008 53.4348
|
| 79 |
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S 57.6091 53.3725 53.7524
|
| 80 |
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S 57.5586 53.3216 53.9526
|
| 81 |
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S 57.5242 53.2041 54.1700
|
| 82 |
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S 57.3543 53.1342 54.4693
|
| 83 |
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S 57.3045 53.0639 54.7121
|
| 84 |
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S 57.3457 52.9210 54.8563
|
| 85 |
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S 57.4248 52.7302 54.7616
|
| 86 |
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S 57.5055 52.4643 54.7366
|
| 87 |
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S 57.5209 52.0541 54.7823
|
| 88 |
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S 57.3905 51.7480 54.6876
|
| 89 |
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S 57.2293 51.3709 54.5306
|
| 90 |
+
S 57.1165 51.0609 54.3338
|
| 91 |
+
S 57.2277 50.7799 54.1917
|
1df8_ligand_native_359/MCpath23.xyz
ADDED
|
@@ -0,0 +1,107 @@
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|
| 1 |
+
105
|
| 2 |
+
105
|
| 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 54.4634 56.1876 51.5130
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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S 54.3021 57.8022 51.5862
|
| 28 |
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|
| 29 |
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S 54.5711 57.8971 51.4039
|
| 30 |
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S 54.6585 57.7391 51.3389
|
| 31 |
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|
| 32 |
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S 54.6551 57.7823 51.4468
|
| 33 |
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S 54.4217 57.7776 51.6308
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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S 53.2380 59.1990 54.1458
|
| 72 |
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S 53.1374 59.1023 54.2117
|
| 73 |
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S 53.0397 58.9679 54.3434
|
| 74 |
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S 52.9107 59.0437 54.3482
|
| 75 |
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S 53.1645 59.2862 54.3271
|
| 76 |
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S 53.2979 59.5199 54.3263
|
| 77 |
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S 53.3374 59.5511 54.3696
|
| 78 |
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S 53.2420 59.4912 54.4259
|
| 79 |
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S 53.1532 59.4969 54.6407
|
| 80 |
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S 53.1278 59.5793 54.8153
|
| 81 |
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S 52.9969 59.5499 55.0728
|
| 82 |
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S 52.9235 59.5273 55.2548
|
| 83 |
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S 52.8874 59.4337 55.3124
|
| 84 |
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S 52.8120 59.3107 55.4620
|
| 85 |
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S 52.5953 59.1704 55.5763
|
| 86 |
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S 52.3523 59.1218 55.7255
|
| 87 |
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S 52.1842 59.1444 55.9539
|
| 88 |
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S 52.1407 59.1936 56.1151
|
| 89 |
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S 52.1460 59.2876 56.2320
|
| 90 |
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S 52.2571 59.4234 56.3860
|
| 91 |
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S 52.4409 59.5210 56.5063
|
| 92 |
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S 52.6668 59.5670 56.5910
|
| 93 |
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S 52.9571 59.5509 56.6216
|
| 94 |
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S 53.2125 59.4507 56.7327
|
| 95 |
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S 53.2060 59.2391 56.8091
|
| 96 |
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S 53.2609 59.1780 56.7366
|
| 97 |
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S 53.2507 59.1806 56.6624
|
| 98 |
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S 53.2694 59.3097 56.6581
|
| 99 |
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S 53.3901 59.4040 56.6135
|
| 100 |
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S 53.6989 59.5239 56.6109
|
| 101 |
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S 53.9751 59.6704 56.6455
|
| 102 |
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S 54.0654 59.7767 56.7446
|
| 103 |
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S 54.0110 59.7158 56.9481
|
| 104 |
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S 53.9426 59.6285 57.2175
|
| 105 |
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S 53.8743 59.5528 57.4444
|
| 106 |
+
S 53.8894 59.4577 57.6369
|
| 107 |
+
S 54.0666 59.4058 57.8736
|
1df8_ligand_native_359/MCpath24.xyz
ADDED
|
@@ -0,0 +1,132 @@
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|
| 1 |
+
130
|
| 2 |
+
130
|
| 3 |
+
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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S 56.9162 56.4126 52.4512
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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S 57.9009 54.4868 52.5619
|
| 83 |
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S 57.8485 54.4731 52.6025
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| 84 |
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S 57.7793 54.4674 52.5183
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| 85 |
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S 57.7622 54.5642 52.4280
|
| 86 |
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S 57.5977 54.5667 52.4062
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| 87 |
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| 88 |
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| 89 |
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S 56.8700 54.0793 52.5515
|
| 90 |
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|
| 91 |
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S 56.8272 53.6275 52.5766
|
| 92 |
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S 56.8693 53.3424 52.6518
|
| 93 |
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S 56.9203 53.2089 52.7901
|
| 94 |
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| 95 |
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|
| 96 |
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S 57.3885 53.2763 53.6421
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| 97 |
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S 57.3199 53.1397 53.8971
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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S 58.2700 51.6924 54.3247
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 119 |
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| 120 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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|
1df8_ligand_native_359/MCpath25.xyz
ADDED
|
@@ -0,0 +1,123 @@
|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
|
|
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|
|
|
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|
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|
|
|
|
|
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|
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|
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|
|
|
|
| 1 |
+
121
|
| 2 |
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121
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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|
| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 56.2788 53.6801 52.1339
|
| 65 |
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|
| 66 |
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|
| 67 |
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S 56.1193 53.7038 52.5807
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| 68 |
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S 56.0540 53.5118 52.5971
|
| 69 |
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S 56.1764 53.3912 52.5674
|
| 70 |
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S 56.3364 53.3327 52.4727
|
| 71 |
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S 56.3847 53.2073 52.4322
|
| 72 |
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S 56.2969 53.2214 52.4305
|
| 73 |
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S 56.3104 53.1934 52.4729
|
| 74 |
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S 56.3739 53.2011 52.3885
|
| 75 |
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S 56.4532 53.2495 52.2465
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| 76 |
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S 56.6348 53.1631 52.3232
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| 77 |
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S 56.7540 53.0575 52.5243
|
| 78 |
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S 56.6725 52.9942 52.8887
|
| 79 |
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S 56.4790 53.0717 53.2439
|
| 80 |
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S 56.3068 53.0920 53.5325
|
| 81 |
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S 56.1461 53.1371 53.7596
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| 82 |
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| 83 |
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| 84 |
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S 55.9202 53.6253 53.8935
|
| 85 |
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| 86 |
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S 55.9995 53.6272 53.9695
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| 87 |
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S 56.0316 53.4916 54.0684
|
| 88 |
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S 56.0990 53.4721 54.1290
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| 89 |
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S 56.2271 53.4353 54.2683
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| 90 |
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S 56.3370 53.5571 54.4914
|
| 91 |
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S 56.3991 53.7480 54.6863
|
| 92 |
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S 56.3523 53.8845 54.8442
|
| 93 |
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S 56.2809 53.9587 54.8534
|
| 94 |
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S 56.2104 54.0353 54.9831
|
| 95 |
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| 96 |
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| 97 |
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| 98 |
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S 55.7734 54.3688 55.7997
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| 99 |
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S 55.5247 54.6294 55.8144
|
| 100 |
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S 55.1971 54.8452 55.7603
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| 101 |
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S 54.9166 55.0895 55.6830
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| 102 |
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S 54.6854 55.2388 55.5201
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| 103 |
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S 54.5312 55.4260 55.3845
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| 104 |
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S 54.3697 55.6469 55.1823
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| 105 |
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|
| 106 |
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S 54.2293 55.6645 54.9632
|
| 107 |
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S 54.1523 55.6259 54.9513
|
| 108 |
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S 54.2817 55.5417 55.0104
|
| 109 |
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S 54.4283 55.5347 55.0555
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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|
| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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|
| 123 |
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|
1df8_ligand_native_359/MCpath26.xyz
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
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139
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| 2 |
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139
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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| 34 |
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| 40 |
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| 141 |
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1df8_ligand_native_359/MCpath27.xyz
ADDED
|
@@ -0,0 +1,159 @@
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| 1 |
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157
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| 2 |
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157
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| 3 |
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| 4 |
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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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1df8_ligand_native_359/MCpath28.xyz
ADDED
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S 55.2643 61.2563 51.3080
|
| 146 |
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S 55.2866 61.4250 51.2251
|
| 147 |
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S 55.2538 61.5750 51.3202
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| 148 |
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S 55.4095 61.6620 51.3726
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| 149 |
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S 55.4218 61.7510 51.4104
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| 150 |
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S 55.4074 61.9216 51.5058
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| 151 |
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S 55.3881 62.0739 51.6080
|
| 152 |
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S 55.3160 62.0644 51.6698
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| 153 |
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S 55.2479 62.0638 51.8324
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| 154 |
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S 55.2050 61.9308 52.0069
|
| 155 |
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| 156 |
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S 55.4659 61.7414 52.5524
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| 157 |
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| 158 |
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S 55.4738 61.5986 53.5511
|
| 159 |
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S 55.4955 61.4977 53.9346
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| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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S 55.4093 61.0459 54.4013
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 179 |
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| 180 |
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|
| 181 |
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|
1df8_ligand_native_359/MCpath29.xyz
ADDED
|
@@ -0,0 +1,114 @@
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| 1 |
+
112
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| 2 |
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112
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 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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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 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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| 88 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 99 |
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| 101 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 113 |
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| 114 |
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|
1df8_ligand_native_359/MCpath3.xyz
ADDED
|
@@ -0,0 +1,281 @@
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| 1 |
+
279
|
| 2 |
+
279
|
| 3 |
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S 54.7569 56.2065 51.1363
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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S 55.0599 56.2076 51.2820
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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 55.0387 56.8955 51.2079
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| 18 |
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S 54.9165 56.8933 51.2192
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| 19 |
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S 54.6777 56.9463 51.1811
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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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1df8_ligand_native_359/MCpath30.xyz
ADDED
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| 1 |
+
211
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| 2 |
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211
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 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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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 161 |
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| 162 |
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|
| 163 |
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| 164 |
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|
| 165 |
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|
| 166 |
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|
| 167 |
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| 168 |
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| 169 |
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| 170 |
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|
| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 184 |
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| 185 |
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| 190 |
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| 191 |
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| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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|
| 202 |
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S 59.4714 52.0912 53.9997
|
| 203 |
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S 59.4658 52.0955 54.0580
|
| 204 |
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S 59.4589 52.0928 54.1240
|
| 205 |
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S 59.4917 52.1077 54.2511
|
| 206 |
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S 59.5398 52.2029 54.2764
|
| 207 |
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|
| 208 |
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|
| 209 |
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|
| 210 |
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S 59.4255 52.1499 54.9634
|
| 211 |
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|
| 212 |
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|
| 213 |
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|
1df8_ligand_native_359/MCpath31.xyz
ADDED
|
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|
| 1 |
+
201
|
| 2 |
+
201
|
| 3 |
+
S 54.4756 56.2940 51.1766
|
| 4 |
+
S 54.5402 56.3603 51.1826
|
| 5 |
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S 54.5837 56.4880 51.1726
|
| 6 |
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|
| 7 |
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S 54.6006 56.4191 51.2238
|
| 8 |
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S 54.4600 56.4182 51.3348
|
| 9 |
+
S 54.3682 56.4431 51.4288
|
| 10 |
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S 54.5495 56.4180 51.4841
|
| 11 |
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S 54.6666 56.2969 51.5184
|
| 12 |
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S 54.7104 56.1578 51.4910
|
| 13 |
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S 54.7255 56.2275 51.3579
|
| 14 |
+
S 54.7226 56.4583 51.3046
|
| 15 |
+
S 54.7425 56.7027 51.2607
|
| 16 |
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1df8_ligand_native_359/MCpath32.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
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108
|
| 2 |
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108
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| 3 |
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| 30 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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S 56.6410 58.4484 54.3832
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| 90 |
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S 56.7292 58.3707 54.5389
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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S 56.9001 58.5170 55.4620
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 108 |
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| 109 |
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|
| 110 |
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|
1df8_ligand_native_359/MCpath33.xyz
ADDED
|
@@ -0,0 +1,140 @@
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| 1 |
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138
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| 2 |
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138
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| 140 |
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1df8_ligand_native_359/MCpath34.xyz
ADDED
|
@@ -0,0 +1,146 @@
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| 1 |
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144
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| 2 |
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144
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| 3 |
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| 32 |
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| 33 |
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| 37 |
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| 54 |
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| 55 |
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| 56 |
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| 134 |
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| 137 |
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| 138 |
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| 140 |
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| 145 |
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|
| 146 |
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|
1df8_ligand_native_359/MCpath35.xyz
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
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142
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142
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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|
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|
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| 134 |
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|
| 136 |
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| 137 |
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|
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| 143 |
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S 54.3126 58.8705 57.5334
|
| 144 |
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S 54.2677 58.7658 57.8039
|
1df8_ligand_native_359/MCpath36.xyz
ADDED
|
@@ -0,0 +1,180 @@
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|
| 1 |
+
178
|
| 2 |
+
178
|
| 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 54.5818 56.6618 51.4655
|
| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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|
| 21 |
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|
| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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S 54.4874 56.6187 51.6029
|
| 28 |
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S 54.3940 56.4551 51.6286
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| 29 |
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S 54.2931 56.2690 51.4938
|
| 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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S 54.3137 56.5554 51.4465
|
| 35 |
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S 54.3736 56.5920 51.4665
|
| 36 |
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S 54.4427 56.6476 51.4590
|
| 37 |
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S 54.4936 56.6461 51.3354
|
| 38 |
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S 54.6383 56.5813 51.1891
|
| 39 |
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S 54.6789 56.5159 51.1097
|
| 40 |
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S 54.5298 56.3336 51.0716
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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S 54.5304 56.5697 51.3069
|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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S 54.4333 56.7540 51.6875
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| 67 |
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S 54.4549 56.6535 51.5156
|
| 68 |
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S 54.4583 56.5029 51.3831
|
| 69 |
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S 54.5197 56.3514 51.3528
|
| 70 |
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S 54.5014 56.4459 51.4918
|
| 71 |
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S 54.4609 56.5932 51.6918
|
| 72 |
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S 54.5534 56.5379 51.8020
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| 73 |
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|
| 74 |
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|
| 75 |
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S 54.7901 56.4238 53.7693
|
| 76 |
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S 54.8814 56.3853 54.1180
|
| 77 |
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S 54.9653 56.3013 54.1941
|
| 78 |
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S 55.1935 56.2958 54.1032
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| 79 |
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S 55.3825 56.3514 53.8758
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| 80 |
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S 55.4711 56.2921 53.6479
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| 81 |
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S 55.5161 56.1920 53.4672
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| 82 |
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S 55.7005 56.1348 53.3431
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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S 56.7533 55.9436 52.5808
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| 88 |
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S 56.7271 55.7698 52.6250
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| 89 |
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S 56.6060 55.3930 52.6288
|
| 90 |
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S 56.5563 55.0408 52.6094
|
| 91 |
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S 56.4514 54.8402 52.6336
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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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S 55.5487 54.2575 52.2369
|
| 98 |
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S 55.4185 54.1159 52.3413
|
| 99 |
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S 55.4739 53.9261 52.5641
|
| 100 |
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S 55.6220 53.8939 52.6276
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| 101 |
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S 55.6491 53.8866 52.4698
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| 102 |
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| 103 |
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| 104 |
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S 55.3001 53.7751 51.9959
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| 105 |
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S 55.3591 53.8186 52.1624
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| 106 |
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| 107 |
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S 55.2649 53.8572 52.5432
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| 108 |
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S 55.2342 53.7033 52.6541
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| 109 |
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S 55.2898 53.5973 52.7849
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| 110 |
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S 55.2230 53.5588 52.9231
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| 111 |
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S 55.0862 53.6338 53.0357
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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|
| 125 |
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| 126 |
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|
| 127 |
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S 55.3966 53.5336 55.2038
|
| 128 |
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S 55.2468 53.6899 55.3435
|
| 129 |
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S 55.3343 53.8521 55.4891
|
| 130 |
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S 55.5685 53.9436 55.5265
|
| 131 |
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S 55.8353 53.9393 55.5831
|
| 132 |
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S 56.0352 53.8247 55.6010
|
| 133 |
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S 56.3949 53.7126 55.5711
|
| 134 |
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S 56.7438 53.7089 55.4684
|
| 135 |
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|
| 136 |
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|
| 137 |
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S 57.7004 53.5593 54.8427
|
| 138 |
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S 57.8309 53.3725 54.5778
|
| 139 |
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S 57.9669 53.2852 54.2914
|
| 140 |
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S 58.1517 53.3510 54.0420
|
| 141 |
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S 58.3303 53.4160 53.9042
|
| 142 |
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S 58.2844 53.3322 53.8235
|
| 143 |
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S 58.2880 53.1876 53.7996
|
| 144 |
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| 145 |
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| 146 |
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|
| 147 |
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|
| 148 |
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| 149 |
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| 150 |
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| 151 |
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|
| 152 |
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| 153 |
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| 154 |
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|
| 155 |
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| 156 |
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| 157 |
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|
| 158 |
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| 159 |
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|
| 160 |
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S 58.6211 50.7907 54.7635
|
| 161 |
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S 58.7118 50.8462 54.7483
|
| 162 |
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S 58.8770 51.0439 54.8451
|
| 163 |
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S 59.1121 51.1162 54.9610
|
| 164 |
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S 59.2544 51.1458 54.9963
|
| 165 |
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|
| 166 |
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|
| 167 |
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S 59.1464 51.5400 55.1370
|
| 168 |
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|
| 169 |
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|
| 170 |
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|
| 171 |
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|
| 172 |
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| 173 |
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|
| 174 |
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|
| 175 |
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| 176 |
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|
| 177 |
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|
| 178 |
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| 179 |
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| 180 |
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|
1df8_ligand_native_359/MCpath37.xyz
ADDED
|
@@ -0,0 +1,186 @@
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|
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|
|
|
|
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|
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|
|
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|
| 1 |
+
184
|
| 2 |
+
184
|
| 3 |
+
S 54.4685 56.4402 51.1313
|
| 4 |
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S 54.5143 56.4263 51.2147
|
| 5 |
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S 54.5833 56.3737 51.1252
|
| 6 |
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|
| 7 |
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|
| 8 |
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S 54.7169 56.2652 51.1261
|
| 9 |
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S 54.5817 56.2873 51.1646
|
| 10 |
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S 54.4980 56.3526 51.2560
|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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S 54.3573 56.6743 51.0495
|
| 15 |
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S 54.5522 56.5774 51.0740
|
| 16 |
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S 54.7025 56.4928 51.1353
|
| 17 |
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S 54.7214 56.4494 51.1497
|
| 18 |
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S 54.7016 56.3173 51.1525
|
| 19 |
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S 54.6608 56.2650 51.2213
|
| 20 |
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S 54.5360 56.4084 51.2966
|
| 21 |
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S 54.4916 56.5896 51.2835
|
| 22 |
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S 54.4244 56.5700 51.2693
|
| 23 |
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S 54.4076 56.4435 51.3054
|
| 24 |
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S 54.4224 56.3090 51.3845
|
| 25 |
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S 54.4953 56.2312 51.3797
|
| 26 |
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S 54.6025 56.2035 51.3786
|
| 27 |
+
S 54.5502 56.2822 51.3557
|
| 28 |
+
S 54.5053 56.3808 51.4861
|
| 29 |
+
S 54.6221 56.5367 51.8186
|
| 30 |
+
S 54.7286 56.7043 52.1491
|
| 31 |
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S 54.9031 56.6930 52.3389
|
| 32 |
+
S 55.1471 56.6892 52.3519
|
| 33 |
+
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| 186 |
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1df8_ligand_native_359/MCpath38.xyz
ADDED
|
@@ -0,0 +1,112 @@
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| 1 |
+
110
|
| 2 |
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110
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| 3 |
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| 4 |
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| 28 |
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| 29 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 48 |
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| 49 |
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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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S 55.9316 54.4860 52.3680
|
| 71 |
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|
| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 56.4970 54.6224 53.3542
|
| 78 |
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S 56.3280 54.6126 53.4527
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| 79 |
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S 56.1593 54.3816 53.5428
|
| 80 |
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S 56.0431 54.2968 53.6476
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| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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S 56.1105 54.3346 54.1251
|
| 87 |
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S 56.1603 54.2619 54.2235
|
| 88 |
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S 56.1470 54.2506 54.3067
|
| 89 |
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| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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| 102 |
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|
| 103 |
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|
| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
1df8_ligand_native_359/MCpath39.xyz
ADDED
|
@@ -0,0 +1,185 @@
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|
| 1 |
+
183
|
| 2 |
+
183
|
| 3 |
+
S 54.4508 56.4531 51.3090
|
| 4 |
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S 54.5945 56.3711 51.1859
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 55.3190 56.3163 51.3323
|
| 11 |
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|
| 12 |
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S 54.9848 56.2902 51.4978
|
| 13 |
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S 54.9016 56.4528 51.5582
|
| 14 |
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S 54.8549 56.6334 51.4814
|
| 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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S 54.4795 56.5855 51.1627
|
| 23 |
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S 54.5513 56.7556 51.2087
|
| 24 |
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|
| 25 |
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|
| 26 |
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S 54.3068 56.4793 51.4499
|
| 27 |
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S 54.3134 56.3814 51.5009
|
| 28 |
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S 54.2655 56.3061 51.4727
|
| 29 |
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S 54.2771 56.3314 51.3495
|
| 30 |
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S 54.3604 56.3384 51.3025
|
| 31 |
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|
| 32 |
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S 54.3508 56.3788 51.4732
|
| 33 |
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S 54.2846 56.4226 51.4755
|
| 34 |
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|
| 35 |
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|
| 36 |
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S 54.5157 56.7271 51.1844
|
| 37 |
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S 54.6057 56.5710 51.1084
|
| 38 |
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|
| 39 |
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|
| 40 |
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S 54.6070 56.4812 51.6085
|
| 41 |
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S 54.4507 56.3685 51.6800
|
| 42 |
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S 54.3643 56.3184 51.6622
|
| 43 |
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S 54.2827 56.3751 51.6111
|
| 44 |
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S 54.2585 56.4439 51.4081
|
| 45 |
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|
| 46 |
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S 54.3737 56.3992 51.6842
|
| 47 |
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S 54.3360 56.3954 51.7756
|
| 48 |
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S 54.2360 56.4863 51.7719
|
| 49 |
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S 54.3381 56.5700 51.6262
|
| 50 |
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S 54.4192 56.6579 51.4154
|
| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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S 55.1285 58.8322 51.4842
|
| 64 |
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S 55.2416 58.8572 51.5373
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| 65 |
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S 55.2714 58.8650 51.6230
|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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S 55.3655 58.9451 51.2474
|
| 70 |
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S 55.2460 59.0737 51.2479
|
| 71 |
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S 55.0767 58.9954 51.3026
|
| 72 |
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S 55.0354 58.9462 51.2972
|
| 73 |
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S 54.9710 58.9148 51.3715
|
| 74 |
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S 55.0297 58.8353 51.3519
|
| 75 |
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S 55.0636 58.9618 51.3059
|
| 76 |
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S 55.0942 59.1572 51.3603
|
| 77 |
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S 55.0874 59.2316 51.3195
|
| 78 |
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S 55.1375 59.3008 51.4164
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| 79 |
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S 55.3752 59.4364 51.6332
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| 80 |
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S 55.5486 59.6142 51.6714
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| 81 |
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S 55.6934 59.6576 51.5947
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| 82 |
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S 55.6572 59.7840 51.7166
|
| 83 |
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S 55.5490 59.8105 51.7579
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| 84 |
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| 85 |
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| 86 |
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S 55.3227 59.6306 51.5933
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| 87 |
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S 55.2255 59.5640 51.5370
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| 88 |
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|
| 89 |
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S 55.1593 59.5509 51.3992
|
| 90 |
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|
| 91 |
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|
| 92 |
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S 55.0894 59.6034 51.7136
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| 93 |
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S 55.2632 59.6320 51.7314
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| 94 |
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S 55.3795 59.5769 51.7819
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| 95 |
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S 55.5952 59.5781 51.7836
|
| 96 |
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S 55.6288 59.5244 51.8144
|
| 97 |
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S 55.5575 59.4268 52.0369
|
| 98 |
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| 99 |
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| 100 |
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S 55.0606 59.0299 53.1253
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| 101 |
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S 54.8565 58.7978 53.4594
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| 102 |
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S 54.8174 58.5071 53.8315
|
| 103 |
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S 54.9274 58.3556 54.0780
|
| 104 |
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S 54.9908 58.2630 54.2275
|
| 105 |
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S 54.9648 58.1033 54.1796
|
| 106 |
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S 55.0430 58.0033 54.0832
|
| 107 |
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S 55.2250 58.0579 53.8387
|
| 108 |
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S 55.4086 57.9854 53.6935
|
| 109 |
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S 55.5387 57.6479 53.7278
|
| 110 |
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S 55.8053 57.2233 53.7485
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| 111 |
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S 56.1160 56.9339 53.7613
|
| 112 |
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S 56.3243 56.8190 53.6578
|
| 113 |
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S 56.4258 56.7395 53.6034
|
| 114 |
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S 56.4219 56.6061 53.4978
|
| 115 |
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S 56.3309 56.5130 53.4414
|
| 116 |
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S 56.3618 56.4090 53.3690
|
| 117 |
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S 56.3105 56.4252 53.2572
|
| 118 |
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| 119 |
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|
| 120 |
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| 121 |
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| 122 |
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| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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S 56.3759 54.6209 52.3077
|
| 134 |
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|
| 135 |
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S 56.1147 54.4101 52.8256
|
| 136 |
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S 56.0683 54.2374 53.1397
|
| 137 |
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|
| 138 |
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S 56.1517 54.2937 53.2300
|
| 139 |
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S 56.3073 54.3016 53.1245
|
| 140 |
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S 56.5473 54.3706 53.1804
|
| 141 |
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S 56.7223 54.4764 53.2294
|
| 142 |
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S 56.8463 54.5502 53.4298
|
| 143 |
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S 56.9575 54.5119 53.5826
|
| 144 |
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S 57.2212 54.4167 53.6443
|
| 145 |
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S 57.3923 54.2825 53.7123
|
| 146 |
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S 57.4495 53.9951 53.7315
|
| 147 |
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S 57.5448 53.7757 53.6925
|
| 148 |
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S 57.6015 53.6622 53.6599
|
| 149 |
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|
| 150 |
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S 57.6802 53.6641 53.5350
|
| 151 |
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|
| 152 |
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S 57.6572 53.3700 53.3818
|
| 153 |
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S 57.7319 53.2942 53.1590
|
| 154 |
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S 57.7992 53.1672 53.0515
|
| 155 |
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S 57.8504 53.2534 53.0705
|
| 156 |
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|
| 157 |
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S 57.9446 53.2680 52.9594
|
| 158 |
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S 58.0503 53.1841 52.8853
|
| 159 |
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S 58.2075 52.9995 52.8843
|
| 160 |
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|
| 161 |
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S 58.5312 52.7118 53.1326
|
| 162 |
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S 58.7551 52.5007 53.3866
|
| 163 |
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S 59.0990 52.5417 53.5475
|
| 164 |
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S 59.2993 52.5486 53.6663
|
| 165 |
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S 59.2432 52.2697 53.5891
|
| 166 |
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S 59.0512 52.0490 53.4601
|
| 167 |
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S 58.9854 51.9114 53.3666
|
| 168 |
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S 58.9027 51.7292 53.3251
|
| 169 |
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|
| 170 |
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|
| 171 |
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|
| 172 |
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|
| 173 |
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|
| 174 |
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|
| 175 |
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|
| 176 |
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|
| 177 |
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|
| 178 |
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|
| 179 |
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|
| 180 |
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| 181 |
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|
| 182 |
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|
| 183 |
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| 184 |
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|
| 185 |
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|
1df8_ligand_native_359/MCpath4.xyz
ADDED
|
@@ -0,0 +1,165 @@
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|
| 1 |
+
163
|
| 2 |
+
163
|
| 3 |
+
S 54.5143 56.5495 51.0654
|
| 4 |
+
S 54.5374 56.5680 51.1099
|
| 5 |
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S 54.4572 56.4699 51.0782
|
| 6 |
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S 54.3870 56.4058 51.0109
|
| 7 |
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S 54.4093 56.3855 51.0169
|
| 8 |
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S 54.4628 56.3232 51.1482
|
| 9 |
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S 54.4676 56.2831 51.1932
|
| 10 |
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S 54.5275 56.2505 51.2328
|
| 11 |
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S 54.6541 56.3126 51.1358
|
| 12 |
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S 54.7317 56.3986 51.0836
|
| 13 |
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S 54.7812 56.3751 51.0283
|
| 14 |
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S 54.8533 56.3218 51.0012
|
| 15 |
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S 54.9084 56.3390 51.1746
|
| 16 |
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S 54.9773 56.4633 51.3027
|
| 17 |
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1df8_ligand_native_359/MCpath40.xyz
ADDED
|
@@ -0,0 +1,154 @@
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| 1 |
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152
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| 136 |
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| 148 |
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| 149 |
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| 154 |
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1df8_ligand_native_359/MCpath41.xyz
ADDED
|
@@ -0,0 +1,148 @@
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| 1 |
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146
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146
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1df8_ligand_native_359/MCpath42.xyz
ADDED
|
@@ -0,0 +1,156 @@
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| 1 |
+
154
|
| 2 |
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154
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| 3 |
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| 4 |
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| 18 |
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| 19 |
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1df8_ligand_native_359/MCpath43.xyz
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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94
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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 55.9839 54.7900 53.1752
|
| 66 |
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S 55.9682 54.7058 53.2677
|
| 67 |
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|
| 68 |
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S 56.3320 54.4520 53.6550
|
| 69 |
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|
| 70 |
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S 56.3569 54.1543 53.9735
|
| 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 56.4686 54.7715 55.1924
|
| 76 |
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|
| 77 |
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S 56.2131 54.8345 55.3970
|
| 78 |
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S 56.2981 54.8062 55.4481
|
| 79 |
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S 56.4259 54.6310 55.4320
|
| 80 |
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|
| 81 |
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S 56.6886 54.2066 55.2750
|
| 82 |
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S 56.6192 54.1324 55.4798
|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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| 93 |
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| 94 |
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| 95 |
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|
| 96 |
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|
1df8_ligand_native_359/MCpath44.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
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131
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1df8_ligand_native_359/MCpath45.xyz
ADDED
|
@@ -0,0 +1,148 @@
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|
| 1 |
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146
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| 2 |
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146
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 146 |
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| 147 |
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| 148 |
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1df8_ligand_native_359/MCpath46.xyz
ADDED
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@@ -0,0 +1,150 @@
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148
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1df8_ligand_native_359/MCpath47.xyz
ADDED
|
@@ -0,0 +1,239 @@
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| 1 |
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237
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237
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| 239 |
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1df8_ligand_native_359/MCpath48.xyz
ADDED
|
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|
| 1 |
+
135
|
| 2 |
+
135
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
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| 7 |
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|
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|
| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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|
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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1df8_ligand_native_359/MCpath49.xyz
ADDED
|
@@ -0,0 +1,152 @@
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150
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| 152 |
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1df8_ligand_native_359/MCpath5.xyz
ADDED
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|
| 1 |
+
153
|
| 2 |
+
153
|
| 3 |
+
S 54.6111 56.2511 51.0131
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 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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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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S 56.7880 55.9463 54.2180
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| 76 |
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S 56.7294 55.8907 54.2407
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| 77 |
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S 56.6198 55.8943 54.3988
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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S 55.6226 55.9427 55.0336
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| 83 |
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S 55.5394 55.8360 54.8708
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| 84 |
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S 55.5267 55.7556 54.7899
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| 85 |
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S 55.5697 55.6837 54.8871
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| 86 |
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S 55.6136 55.4917 54.9950
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| 87 |
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S 55.6508 55.1945 55.0114
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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S 56.8898 53.5916 52.6002
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| 104 |
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| 105 |
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S 57.0231 54.0516 52.5197
|
| 106 |
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S 56.9964 54.2851 52.5546
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| 107 |
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S 57.0203 54.3813 52.4641
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| 108 |
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S 57.0236 54.3761 52.2978
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| 109 |
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S 57.0575 54.4187 52.2491
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| 110 |
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S 57.1081 54.5060 52.3343
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| 111 |
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S 57.3052 54.5464 52.5685
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| 112 |
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S 57.4077 54.4262 52.7517
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| 113 |
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S 57.4333 54.2299 52.9479
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| 114 |
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S 57.4560 53.9662 53.1614
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| 115 |
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S 57.6156 53.7419 53.3676
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| 116 |
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S 57.8101 53.4778 53.4348
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| 117 |
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S 57.8922 53.2485 53.4868
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| 118 |
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S 57.9795 53.1276 53.6370
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| 119 |
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S 58.0930 52.9894 53.6254
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 154 |
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| 155 |
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|
1df8_ligand_native_359/MCpath50.xyz
ADDED
|
@@ -0,0 +1,129 @@
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
| 1 |
+
127
|
| 2 |
+
127
|
| 3 |
+
S 54.6063 56.5293 51.0954
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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S 55.1335 53.9770 52.3065
|
| 58 |
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|
| 59 |
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S 55.2518 54.0573 52.4685
|
| 60 |
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S 55.2832 53.9894 52.4814
|
| 61 |
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S 55.1521 53.8495 52.5582
|
| 62 |
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S 55.1130 53.7062 52.5900
|
| 63 |
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S 55.1942 53.5952 52.5056
|
| 64 |
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S 55.2268 53.6197 52.4927
|
| 65 |
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S 55.3075 53.6358 52.4859
|
| 66 |
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S 55.4563 53.5772 52.6724
|
| 67 |
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S 55.5209 53.4864 52.6377
|
| 68 |
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S 55.6305 53.3693 52.6812
|
| 69 |
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S 55.6568 53.3245 52.7095
|
| 70 |
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S 55.6125 53.3562 52.7094
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| 71 |
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1df8_ligand_native_359/MCpath6.xyz
ADDED
|
@@ -0,0 +1,173 @@
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| 1 |
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171
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171
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1df8_ligand_native_359/MCpath7.xyz
ADDED
|
@@ -0,0 +1,243 @@
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| 1 |
+
241
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| 2 |
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241
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| 3 |
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| 4 |
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| 33 |
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| 35 |
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| 37 |
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| 39 |
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| 40 |
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| 42 |
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| 87 |
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| 88 |
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| 90 |
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| 93 |
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| 95 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 106 |
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| 125 |
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| 126 |
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| 127 |
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|
| 128 |
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| 129 |
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| 131 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 170 |
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| 171 |
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| 192 |
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| 193 |
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| 194 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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|
| 207 |
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| 208 |
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| 209 |
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| 210 |
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|
| 211 |
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S 56.5310 56.6627 56.3351
|
| 212 |
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S 56.4374 56.5763 56.3064
|
| 213 |
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S 56.3933 56.3606 56.1594
|
| 214 |
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S 56.3525 56.0344 55.9975
|
| 215 |
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S 56.4123 55.6918 55.8201
|
| 216 |
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S 56.5440 55.3767 55.5893
|
| 217 |
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S 56.6449 55.1406 55.3580
|
| 218 |
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S 56.7172 55.1043 55.2091
|
| 219 |
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S 56.8620 55.1513 55.1128
|
| 220 |
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S 56.9432 55.2358 55.0083
|
| 221 |
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S 57.2072 55.3202 54.9967
|
| 222 |
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S 57.5678 55.4049 54.9591
|
| 223 |
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S 57.6668 55.4244 54.8543
|
| 224 |
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S 57.6803 55.3436 54.7926
|
| 225 |
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S 57.7288 55.2620 54.8179
|
| 226 |
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S 57.6829 55.1078 54.8790
|
| 227 |
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S 57.6676 54.9633 54.9071
|
| 228 |
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S 57.6397 54.8562 55.0448
|
| 229 |
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S 57.4991 54.6864 55.1091
|
| 230 |
+
S 57.4520 54.4675 55.2122
|
| 231 |
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S 57.4954 54.3348 55.4358
|
| 232 |
+
S 57.5882 54.1987 55.6647
|
| 233 |
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S 57.8371 54.1399 55.9295
|
| 234 |
+
S 58.0202 54.1491 56.1620
|
| 235 |
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S 58.1517 54.0440 56.2487
|
| 236 |
+
S 58.2271 53.8856 56.2615
|
| 237 |
+
S 58.3122 53.7605 56.1765
|
| 238 |
+
S 58.4726 53.6986 56.1005
|
| 239 |
+
S 58.4999 53.5814 56.1524
|
| 240 |
+
S 58.5782 53.4052 56.2404
|
| 241 |
+
S 58.5864 53.2712 56.3166
|
| 242 |
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S 58.4333 52.9892 56.3994
|
| 243 |
+
S 58.3946 52.7602 56.3668
|
1df8_ligand_native_359/MCpath8.xyz
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
+
125
|
| 2 |
+
125
|
| 3 |
+
S 54.4204 56.4332 51.0940
|
| 4 |
+
S 54.4208 56.4286 51.0298
|
| 5 |
+
S 54.4737 56.4474 50.9655
|
| 6 |
+
S 54.4291 56.4352 50.9777
|
| 7 |
+
S 54.4336 56.4421 51.0597
|
| 8 |
+
S 54.5884 56.4001 51.0559
|
| 9 |
+
S 54.5862 56.3256 51.1659
|
| 10 |
+
S 54.5438 56.4027 51.1917
|
| 11 |
+
S 54.5585 56.5106 51.2295
|
| 12 |
+
S 54.4844 56.6573 51.3903
|
| 13 |
+
S 54.3879 56.7067 51.4997
|
| 14 |
+
S 54.3446 56.7076 51.5713
|
| 15 |
+
S 54.3302 56.6208 51.5929
|
| 16 |
+
S 54.3786 56.6371 51.4683
|
| 17 |
+
S 54.4972 56.6049 51.2824
|
| 18 |
+
S 54.5503 56.4367 51.1999
|
| 19 |
+
S 54.6197 56.3448 51.3046
|
| 20 |
+
S 54.6828 56.2883 51.3602
|
| 21 |
+
S 54.6428 56.2305 51.3523
|
| 22 |
+
S 54.6108 56.2169 51.2957
|
| 23 |
+
S 54.6241 56.3551 51.3062
|
| 24 |
+
S 54.5758 56.4420 51.3840
|
| 25 |
+
S 54.4397 56.4188 51.3793
|
| 26 |
+
S 54.2864 56.3757 51.4369
|
| 27 |
+
S 54.1819 56.3663 51.5502
|
| 28 |
+
S 54.2480 56.4375 51.6415
|
| 29 |
+
S 54.2744 56.4462 51.7038
|
| 30 |
+
S 54.4478 56.4687 51.6415
|
| 31 |
+
S 54.6531 56.4960 51.5224
|
| 32 |
+
S 54.8679 56.5559 51.4369
|
| 33 |
+
S 55.1915 56.6357 51.3946
|
| 34 |
+
S 55.5521 56.7108 51.4119
|
| 35 |
+
S 55.7392 56.5559 51.4194
|
| 36 |
+
S 55.8088 56.3135 51.4927
|
| 37 |
+
S 55.8983 56.1222 51.5139
|
| 38 |
+
S 56.0149 56.0088 51.4698
|
| 39 |
+
S 56.1382 55.8612 51.4180
|
| 40 |
+
S 56.2197 55.7177 51.4075
|
| 41 |
+
S 56.2034 55.4596 51.5019
|
| 42 |
+
S 56.1320 55.0285 51.5982
|
| 43 |
+
S 56.0269 54.6693 51.6711
|
| 44 |
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S 55.9389 54.5453 51.6479
|
| 45 |
+
S 55.8777 54.4436 51.4778
|
| 46 |
+
S 55.7932 54.4683 51.3889
|
| 47 |
+
S 55.7266 54.6242 51.5257
|
| 48 |
+
S 55.5586 54.6496 51.5736
|
| 49 |
+
S 55.4089 54.5071 51.5083
|
| 50 |
+
S 55.3720 54.3013 51.4752
|
| 51 |
+
S 55.4900 54.1256 51.5017
|
| 52 |
+
S 55.5835 54.0515 51.5902
|
| 53 |
+
S 55.5853 53.9322 51.6614
|
| 54 |
+
S 55.5926 53.8339 51.8058
|
| 55 |
+
S 55.5723 53.8384 51.9585
|
| 56 |
+
S 55.5292 53.8593 52.1094
|
| 57 |
+
S 55.5556 53.8195 52.1187
|
| 58 |
+
S 55.6215 53.8253 52.1585
|
| 59 |
+
S 55.6269 53.7324 52.2171
|
| 60 |
+
S 55.5861 53.7064 52.3554
|
| 61 |
+
S 55.4960 53.7054 52.5257
|
| 62 |
+
S 55.3620 53.6210 52.6394
|
| 63 |
+
S 55.2935 53.6061 52.8132
|
| 64 |
+
S 55.2273 53.6499 52.7808
|
| 65 |
+
S 55.1603 53.6527 52.6904
|
| 66 |
+
S 55.1446 53.4571 52.6645
|
| 67 |
+
S 55.1350 53.3579 52.7121
|
| 68 |
+
S 55.1772 53.3249 52.7503
|
| 69 |
+
S 55.2474 53.2505 52.7772
|
| 70 |
+
S 55.3938 53.1138 52.7751
|
| 71 |
+
S 55.5006 52.9857 52.7706
|
| 72 |
+
S 55.4256 53.0044 52.9324
|
| 73 |
+
S 55.3588 53.0966 53.3121
|
| 74 |
+
S 55.3998 53.2244 53.6998
|
| 75 |
+
S 55.4849 53.4431 53.8321
|
| 76 |
+
S 55.5445 53.6222 53.8593
|
| 77 |
+
S 55.5953 53.6238 53.8722
|
| 78 |
+
S 55.5829 53.5029 53.9737
|
| 79 |
+
S 55.5327 53.2596 54.0003
|
| 80 |
+
S 55.4893 53.2072 54.0430
|
| 81 |
+
S 55.3400 53.2820 54.1763
|
| 82 |
+
S 55.2618 53.3760 54.3465
|
| 83 |
+
S 55.0326 53.4707 54.5674
|
| 84 |
+
S 55.0291 53.5217 54.8179
|
| 85 |
+
S 55.1173 53.5540 55.1606
|
| 86 |
+
S 55.2771 53.7057 55.4771
|
| 87 |
+
S 55.3163 53.8660 55.5752
|
| 88 |
+
S 55.3648 53.9590 55.6745
|
| 89 |
+
S 55.5278 54.0000 55.7170
|
| 90 |
+
S 55.6711 54.0226 55.7173
|
| 91 |
+
S 55.6689 54.1413 55.5414
|
| 92 |
+
S 55.6640 54.3331 55.3088
|
| 93 |
+
S 55.6673 54.6990 55.2227
|
| 94 |
+
S 55.5994 55.0339 55.1788
|
| 95 |
+
S 55.3620 55.2283 55.1607
|
| 96 |
+
S 55.1962 55.2402 55.1991
|
| 97 |
+
S 55.1737 55.3265 55.2486
|
| 98 |
+
S 55.1916 55.4468 55.2996
|
| 99 |
+
S 55.2211 55.6372 55.3099
|
| 100 |
+
S 55.3439 55.9225 55.3017
|
| 101 |
+
S 55.4672 56.1964 55.3319
|
| 102 |
+
S 55.5544 56.5022 55.3754
|
| 103 |
+
S 55.5433 56.8434 55.3506
|
| 104 |
+
S 55.5075 57.1249 55.3018
|
| 105 |
+
S 55.4112 57.3230 55.3479
|
| 106 |
+
S 55.2854 57.4598 55.4048
|
| 107 |
+
S 55.4025 57.4872 55.3958
|
| 108 |
+
S 55.4913 57.4571 55.3361
|
| 109 |
+
S 55.6139 57.3977 55.2515
|
| 110 |
+
S 55.7113 57.3279 55.1786
|
| 111 |
+
S 55.6819 57.3023 55.1048
|
| 112 |
+
S 55.6094 57.2984 55.1486
|
| 113 |
+
S 55.5724 57.3012 55.2317
|
| 114 |
+
S 55.5122 57.3086 55.3230
|
| 115 |
+
S 55.4197 57.3366 55.4390
|
| 116 |
+
S 55.2526 57.4118 55.6811
|
| 117 |
+
S 55.1286 57.6818 56.0098
|
| 118 |
+
S 55.0760 57.8680 56.2976
|
| 119 |
+
S 55.1269 58.1233 56.5483
|
| 120 |
+
S 55.1380 58.2842 56.7734
|
| 121 |
+
S 55.1701 58.4442 56.9273
|
| 122 |
+
S 55.2388 58.5878 56.9988
|
| 123 |
+
S 55.2849 58.6077 57.0872
|
| 124 |
+
S 55.3686 58.6355 57.1767
|
| 125 |
+
S 55.5638 58.7608 57.3580
|
| 126 |
+
S 55.6804 58.8804 57.5613
|
| 127 |
+
S 55.7768 58.9739 57.7203
|