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- .gitattributes +50 -0
- 5nw1_ligand_native_131/MCpath1.xyz +95 -0
- 5nw1_ligand_native_131/MCpath10.xyz +84 -0
- 5nw1_ligand_native_131/MCpath11.xyz +79 -0
- 5nw1_ligand_native_131/MCpath12.xyz +98 -0
- 5nw1_ligand_native_131/MCpath13.xyz +130 -0
- 5nw1_ligand_native_131/MCpath14.xyz +195 -0
- 5nw1_ligand_native_131/MCpath15.xyz +115 -0
- 5nw1_ligand_native_131/MCpath16.xyz +122 -0
- 5nw1_ligand_native_131/MCpath17.xyz +104 -0
- 5nw1_ligand_native_131/MCpath18.xyz +108 -0
- 5nw1_ligand_native_131/MCpath19.xyz +144 -0
- 5nw1_ligand_native_131/MCpath2.xyz +127 -0
- 5nw1_ligand_native_131/MCpath20.xyz +208 -0
- 5nw1_ligand_native_131/MCpath21.xyz +131 -0
- 5nw1_ligand_native_131/MCpath22.xyz +128 -0
- 5nw1_ligand_native_131/MCpath23.xyz +107 -0
- 5nw1_ligand_native_131/MCpath24.xyz +123 -0
- 5nw1_ligand_native_131/MCpath25.xyz +119 -0
- 5nw1_ligand_native_131/MCpath26.xyz +118 -0
- 5nw1_ligand_native_131/MCpath27.xyz +109 -0
- 5nw1_ligand_native_131/MCpath28.xyz +181 -0
- 5nw1_ligand_native_131/MCpath29.xyz +151 -0
- 5nw1_ligand_native_131/MCpath3.xyz +121 -0
- 5nw1_ligand_native_131/MCpath30.xyz +155 -0
- 5nw1_ligand_native_131/MCpath31.xyz +112 -0
- 5nw1_ligand_native_131/MCpath32.xyz +110 -0
- 5nw1_ligand_native_131/MCpath33.xyz +143 -0
- 5nw1_ligand_native_131/MCpath34.xyz +117 -0
- 5nw1_ligand_native_131/MCpath35.xyz +84 -0
- 5nw1_ligand_native_131/MCpath36.xyz +115 -0
- 5nw1_ligand_native_131/MCpath37.xyz +211 -0
- 5nw1_ligand_native_131/MCpath38.xyz +133 -0
- 5nw1_ligand_native_131/MCpath39.xyz +118 -0
- 5nw1_ligand_native_131/MCpath4.xyz +223 -0
- 5nw1_ligand_native_131/MCpath40.xyz +91 -0
- 5nw1_ligand_native_131/MCpath41.xyz +86 -0
- 5nw1_ligand_native_131/MCpath42.xyz +218 -0
- 5nw1_ligand_native_131/MCpath43.xyz +94 -0
- 5nw1_ligand_native_131/MCpath44.xyz +167 -0
- 5nw1_ligand_native_131/MCpath45.xyz +77 -0
- 5nw1_ligand_native_131/MCpath46.xyz +184 -0
- 5nw1_ligand_native_131/MCpath47.xyz +238 -0
- 5nw1_ligand_native_131/MCpath48.xyz +88 -0
- 5nw1_ligand_native_131/MCpath49.xyz +65 -0
- 5nw1_ligand_native_131/MCpath5.xyz +114 -0
- 5nw1_ligand_native_131/MCpath50.xyz +195 -0
- 5nw1_ligand_native_131/MCpath6.xyz +155 -0
- 5nw1_ligand_native_131/MCpath7.xyz +92 -0
- 5nw1_ligand_native_131/MCpath8.xyz +117 -0
.gitattributes
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| 6013 |
5nvx_ligand_native_129/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 6014 |
5nvx_ligand_native_129/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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5nvx_ligand_native_129/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 6013 |
5nvx_ligand_native_129/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 6014 |
5nvx_ligand_native_129/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 6015 |
5nvx_ligand_native_129/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
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| 6042 |
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5nw1_ligand_native_131/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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| 6043 |
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5nw1_ligand_native_131/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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| 6044 |
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5nw1_ligand_native_131/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
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| 6045 |
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5nw1_ligand_native_131/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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| 6056 |
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5nw1_ligand_native_131/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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| 6057 |
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5nw1_ligand_native_131/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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| 6058 |
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5nw1_ligand_native_131/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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| 6059 |
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5nw1_ligand_native_131/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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| 6060 |
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5nw1_ligand_native_131/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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| 6061 |
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5nw1_ligand_native_131/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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| 6062 |
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5nw1_ligand_native_131/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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| 6063 |
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5nw1_ligand_native_131/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 6064 |
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5nw1_ligand_native_131/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 6065 |
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5nw1_ligand_native_131/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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5nw1_ligand_native_131/MCpath1.xyz
ADDED
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| 93 |
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| 94 |
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| 95 |
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5nw1_ligand_native_131/MCpath10.xyz
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|
|
|
|
|
|
| 1 |
+
82
|
| 2 |
+
82
|
| 3 |
+
S 31.8076 45.6780 83.5885
|
| 4 |
+
S 31.9109 45.6873 83.7164
|
| 5 |
+
S 31.9480 45.6963 83.8302
|
| 6 |
+
S 31.9468 45.7534 83.8862
|
| 7 |
+
S 32.0034 45.7729 83.9481
|
| 8 |
+
S 32.0390 45.7586 83.9989
|
| 9 |
+
S 32.0703 45.7300 84.0356
|
| 10 |
+
S 32.0168 45.6685 83.9587
|
| 11 |
+
S 31.9461 45.6938 83.8442
|
| 12 |
+
S 31.8410 45.7861 83.7678
|
| 13 |
+
S 31.7843 45.7277 83.8332
|
| 14 |
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S 31.7803 45.6240 83.9385
|
| 15 |
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S 31.7781 45.5928 83.9827
|
| 16 |
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S 31.7591 45.5196 83.9957
|
| 17 |
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S 31.7593 45.3840 84.0642
|
| 18 |
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S 31.7181 45.3798 84.1346
|
| 19 |
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S 31.6342 45.4179 84.1156
|
| 20 |
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S 31.5785 45.3914 84.0616
|
| 21 |
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S 31.5157 45.3652 84.0293
|
| 22 |
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S 31.5128 45.4063 84.0928
|
| 23 |
+
S 31.5750 45.4662 84.1881
|
| 24 |
+
S 31.6098 45.5122 84.2514
|
| 25 |
+
S 31.5525 45.5193 84.3320
|
| 26 |
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S 31.4968 45.4895 84.4680
|
| 27 |
+
S 31.4715 45.5625 84.5604
|
| 28 |
+
S 31.4106 45.6538 84.5799
|
| 29 |
+
S 31.3469 45.6903 84.5835
|
| 30 |
+
S 31.3708 45.7191 84.5961
|
| 31 |
+
S 31.4376 45.7858 84.6446
|
| 32 |
+
S 31.4731 45.7597 84.6609
|
| 33 |
+
S 31.6115 45.7015 84.5965
|
| 34 |
+
S 31.6911 45.6541 84.5410
|
| 35 |
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S 31.7187 45.5618 84.5540
|
| 36 |
+
S 31.7517 45.5386 84.5867
|
| 37 |
+
S 31.7217 45.5984 84.5775
|
| 38 |
+
S 31.6605 45.5635 84.5506
|
| 39 |
+
S 31.6129 45.4620 84.5341
|
| 40 |
+
S 31.4968 45.4070 84.5269
|
| 41 |
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S 31.3875 45.4147 84.5648
|
| 42 |
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S 31.3368 45.3697 84.6212
|
| 43 |
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S 31.2574 45.2345 84.7330
|
| 44 |
+
S 31.0656 45.1040 84.8154
|
| 45 |
+
S 30.8456 45.0822 84.8418
|
| 46 |
+
S 30.6372 44.9825 84.9137
|
| 47 |
+
S 30.5805 44.9005 85.0165
|
| 48 |
+
S 30.6253 44.8678 85.0509
|
| 49 |
+
S 30.7031 44.8177 85.0928
|
| 50 |
+
S 30.7488 44.5704 85.0898
|
| 51 |
+
S 30.7635 44.3451 85.0174
|
| 52 |
+
S 30.7638 44.2472 84.9696
|
| 53 |
+
S 30.7544 44.2041 85.0416
|
| 54 |
+
S 30.7089 44.2000 85.1523
|
| 55 |
+
S 30.7202 44.2482 85.2358
|
| 56 |
+
S 30.6897 44.2154 85.3171
|
| 57 |
+
S 30.5837 44.1575 85.4470
|
| 58 |
+
S 30.5055 44.1636 85.6207
|
| 59 |
+
S 30.4445 44.2270 85.8029
|
| 60 |
+
S 30.4328 44.3318 85.9796
|
| 61 |
+
S 30.4246 44.3969 86.1084
|
| 62 |
+
S 30.4634 44.4296 86.2095
|
| 63 |
+
S 30.4299 44.5745 86.2744
|
| 64 |
+
S 30.3834 44.6522 86.3340
|
| 65 |
+
S 30.3529 44.7139 86.3816
|
| 66 |
+
S 30.2713 44.6690 86.3973
|
| 67 |
+
S 30.2300 44.6384 86.3436
|
| 68 |
+
S 30.1258 44.5690 86.2264
|
| 69 |
+
S 30.0219 44.5284 86.1726
|
| 70 |
+
S 29.8803 44.5581 86.2668
|
| 71 |
+
S 29.7508 44.6335 86.4181
|
| 72 |
+
S 29.5689 44.6971 86.4723
|
| 73 |
+
S 29.4058 44.7144 86.5439
|
| 74 |
+
S 29.4396 44.6817 86.5527
|
| 75 |
+
S 29.4610 44.5919 86.4816
|
| 76 |
+
S 29.5120 44.5966 86.3927
|
| 77 |
+
S 29.6524 44.6472 86.3262
|
| 78 |
+
S 29.7392 44.6769 86.2390
|
| 79 |
+
S 29.7668 44.6427 86.2785
|
| 80 |
+
S 29.7887 44.6203 86.4369
|
| 81 |
+
S 29.7306 44.6647 86.6135
|
| 82 |
+
S 29.6328 44.6689 86.6536
|
| 83 |
+
S 29.5083 44.6678 86.6085
|
| 84 |
+
S 29.3256 44.5977 86.5590
|
5nw1_ligand_native_131/MCpath11.xyz
ADDED
|
@@ -0,0 +1,79 @@
|
|
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|
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|
|
|
|
|
|
| 1 |
+
77
|
| 2 |
+
77
|
| 3 |
+
S 31.8358 45.7545 83.5402
|
| 4 |
+
S 31.9297 45.7744 83.5798
|
| 5 |
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S 31.9828 45.7896 83.5922
|
| 6 |
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S 32.0039 45.8148 83.6417
|
| 7 |
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S 31.9679 45.7892 83.6452
|
| 8 |
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S 31.8335 45.7487 83.5827
|
| 9 |
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S 31.7099 45.6906 83.4590
|
| 10 |
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S 31.6667 45.6376 83.4546
|
| 11 |
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S 31.6333 45.6147 83.5107
|
| 12 |
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S 31.6620 45.6338 83.5672
|
| 13 |
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S 31.7408 45.6282 83.5925
|
| 14 |
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S 31.8368 45.6516 83.6006
|
| 15 |
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S 31.8862 45.7046 83.6187
|
| 16 |
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|
| 17 |
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S 31.9198 45.7088 83.5970
|
| 18 |
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S 31.9218 45.6171 83.5711
|
| 19 |
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S 31.8972 45.5085 83.5167
|
| 20 |
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S 31.9348 45.4203 83.4699
|
| 21 |
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S 31.9140 45.3780 83.4065
|
| 22 |
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S 31.8677 45.4642 83.3971
|
| 23 |
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S 31.8217 45.4835 83.4601
|
| 24 |
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S 31.8174 45.4191 83.5483
|
| 25 |
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S 31.7924 45.3793 83.6103
|
| 26 |
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S 31.7070 45.3849 83.5508
|
| 27 |
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S 31.6107 45.4154 83.4555
|
| 28 |
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S 31.4837 45.5124 83.3518
|
| 29 |
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S 31.3047 45.5880 83.3694
|
| 30 |
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S 31.1110 45.6426 83.4174
|
| 31 |
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S 30.8978 45.6687 83.4405
|
| 32 |
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S 30.6881 45.5771 83.4693
|
| 33 |
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S 30.5983 45.5634 83.5318
|
| 34 |
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S 30.4726 45.6834 83.5852
|
| 35 |
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S 30.3451 45.7359 83.6133
|
| 36 |
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S 30.3097 45.7461 83.5259
|
| 37 |
+
S 30.3360 45.7473 83.5586
|
| 38 |
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S 30.3482 45.7209 83.6820
|
| 39 |
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S 30.3434 45.6376 83.8844
|
| 40 |
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S 30.3298 45.6358 84.1200
|
| 41 |
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S 30.3591 45.7260 84.1886
|
| 42 |
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S 30.3905 45.8371 84.1762
|
| 43 |
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S 30.3911 45.8497 84.2231
|
| 44 |
+
S 30.3049 45.9439 84.3161
|
| 45 |
+
S 30.2164 45.9917 84.3680
|
| 46 |
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S 30.1141 46.0270 84.4615
|
| 47 |
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S 30.1545 45.9690 84.6161
|
| 48 |
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S 30.1720 45.9074 84.6701
|
| 49 |
+
S 30.1819 45.9019 84.7160
|
| 50 |
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S 30.1526 45.9034 84.7136
|
| 51 |
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S 30.1827 45.9601 84.6246
|
| 52 |
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S 30.1624 46.0175 84.5661
|
| 53 |
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S 30.1386 45.9591 84.5286
|
| 54 |
+
S 30.0743 45.8301 84.5374
|
| 55 |
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S 30.0595 45.6931 84.5962
|
| 56 |
+
S 30.0256 45.6022 84.6079
|
| 57 |
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S 29.9121 45.5873 84.6127
|
| 58 |
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S 29.7736 45.5086 84.5573
|
| 59 |
+
S 29.6261 45.4290 84.5307
|
| 60 |
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S 29.4741 45.4185 84.5450
|
| 61 |
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S 29.2940 45.3983 84.5265
|
| 62 |
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S 29.1309 45.3217 84.4450
|
| 63 |
+
S 29.0726 45.2593 84.3521
|
| 64 |
+
S 29.0268 45.2583 84.2319
|
| 65 |
+
S 28.9696 45.3254 84.1091
|
| 66 |
+
S 28.8400 45.3469 84.0515
|
| 67 |
+
S 28.6889 45.2806 84.0053
|
| 68 |
+
S 28.5381 45.2001 83.9639
|
| 69 |
+
S 28.4182 45.1513 84.0429
|
| 70 |
+
S 28.3840 45.1852 84.1782
|
| 71 |
+
S 28.4577 45.2419 84.3307
|
| 72 |
+
S 28.5336 45.2686 84.5021
|
| 73 |
+
S 28.5143 45.2157 84.5734
|
| 74 |
+
S 28.4038 45.1763 84.7445
|
| 75 |
+
S 28.3201 45.2128 84.9722
|
| 76 |
+
S 28.3362 45.2196 85.1784
|
| 77 |
+
S 28.4229 45.1925 85.3923
|
| 78 |
+
S 28.5138 45.1003 85.6243
|
| 79 |
+
S 28.5717 45.0248 85.7767
|
5nw1_ligand_native_131/MCpath12.xyz
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
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|
| 1 |
+
96
|
| 2 |
+
96
|
| 3 |
+
S 32.1411 45.6820 83.4331
|
| 4 |
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S 32.1445 45.5926 83.4665
|
| 5 |
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|
| 6 |
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|
| 7 |
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S 31.9865 45.4516 83.4918
|
| 8 |
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S 31.9956 45.4459 83.5227
|
| 9 |
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S 31.9677 45.4738 83.4943
|
| 10 |
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S 31.9114 45.5447 83.4440
|
| 11 |
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|
| 12 |
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|
| 13 |
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S 31.8270 45.5496 83.4777
|
| 14 |
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S 31.8014 45.5607 83.5694
|
| 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 31.5708 45.7634 84.4400
|
| 28 |
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S 31.5762 45.8361 84.5251
|
| 29 |
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S 31.5480 45.8786 84.5712
|
| 30 |
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S 31.6107 45.8479 84.5129
|
| 31 |
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S 31.7046 45.7734 84.4323
|
| 32 |
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S 31.7632 45.7167 84.3665
|
| 33 |
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S 31.8051 45.7527 84.3214
|
| 34 |
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S 31.8230 45.8102 84.3475
|
| 35 |
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S 31.8364 45.8422 84.4030
|
| 36 |
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S 31.8146 45.8093 84.4576
|
| 37 |
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S 31.6890 45.6777 84.4413
|
| 38 |
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S 31.6103 45.4791 84.4599
|
| 39 |
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|
| 40 |
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S 31.5288 45.3256 84.6465
|
| 41 |
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S 31.4478 45.3528 84.7038
|
| 42 |
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S 31.4646 45.3660 84.8767
|
| 43 |
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S 31.4173 45.3594 85.0486
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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S 31.0773 45.4520 85.8602
|
| 48 |
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S 31.0452 45.4226 85.8380
|
| 49 |
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S 30.9681 45.4393 85.8321
|
| 50 |
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S 30.9765 45.4624 85.8867
|
| 51 |
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S 30.9259 45.4257 85.8201
|
| 52 |
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S 30.9354 45.4585 85.6798
|
| 53 |
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S 30.9272 45.5584 85.5444
|
| 54 |
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S 30.8312 45.7089 85.4588
|
| 55 |
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S 30.7712 45.7788 85.3870
|
| 56 |
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S 30.7180 45.7114 85.3786
|
| 57 |
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S 30.5823 45.7050 85.4992
|
| 58 |
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S 30.4945 45.6958 85.6499
|
| 59 |
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|
| 60 |
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|
| 61 |
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S 30.3984 45.6505 86.1125
|
| 62 |
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S 30.4134 45.6439 86.3955
|
| 63 |
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S 30.4098 45.5344 86.6249
|
| 64 |
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S 30.3451 45.4312 86.7288
|
| 65 |
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S 30.3790 45.4394 86.7242
|
| 66 |
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S 30.4758 45.4316 86.6939
|
| 67 |
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S 30.5613 45.3831 86.7740
|
| 68 |
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S 30.5522 45.4121 86.7995
|
| 69 |
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S 30.5847 45.4397 86.8054
|
| 70 |
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S 30.6299 45.5293 86.8600
|
| 71 |
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S 30.6509 45.5398 86.9415
|
| 72 |
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S 30.6827 45.4491 86.9926
|
| 73 |
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S 30.6855 45.3487 87.0865
|
| 74 |
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S 30.6775 45.2566 87.2158
|
| 75 |
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S 30.6493 45.2143 87.3495
|
| 76 |
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S 30.5226 45.1884 87.5162
|
| 77 |
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S 30.5000 45.2262 87.6640
|
| 78 |
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S 30.5463 45.2460 87.7907
|
| 79 |
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S 30.6007 45.2336 87.7974
|
| 80 |
+
S 30.7015 45.1661 87.8754
|
| 81 |
+
S 30.7787 45.1830 88.0438
|
| 82 |
+
S 30.7370 45.1959 88.1555
|
| 83 |
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S 30.6847 45.2746 88.2940
|
| 84 |
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S 30.6368 45.3377 88.4062
|
| 85 |
+
S 30.6573 45.4386 88.5179
|
| 86 |
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S 30.6376 45.4968 88.6854
|
| 87 |
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S 30.6492 45.6292 88.7847
|
| 88 |
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S 30.6554 45.7162 88.8851
|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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S 30.6468 45.4603 89.3017
|
| 94 |
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|
| 95 |
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S 30.5994 45.2608 89.5078
|
| 96 |
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|
| 97 |
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|
| 98 |
+
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|
5nw1_ligand_native_131/MCpath13.xyz
ADDED
|
@@ -0,0 +1,130 @@
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| 1 |
+
128
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| 2 |
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128
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 14 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 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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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 95 |
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| 99 |
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| 101 |
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| 106 |
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| 109 |
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| 113 |
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| 114 |
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| 128 |
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| 129 |
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| 130 |
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|
5nw1_ligand_native_131/MCpath14.xyz
ADDED
|
@@ -0,0 +1,195 @@
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| 1 |
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193
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| 2 |
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193
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| 3 |
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| 19 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 37 |
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| 40 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 53 |
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| 194 |
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|
| 195 |
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|
5nw1_ligand_native_131/MCpath15.xyz
ADDED
|
@@ -0,0 +1,115 @@
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| 1 |
+
113
|
| 2 |
+
113
|
| 3 |
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| 4 |
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|
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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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S 29.8113 45.3857 85.6312
|
| 64 |
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S 29.6234 45.4267 85.6012
|
| 65 |
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S 29.4378 45.4270 85.5134
|
| 66 |
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S 29.2192 45.3732 85.4357
|
| 67 |
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|
| 68 |
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S 28.9867 45.2065 85.3370
|
| 69 |
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S 28.9829 45.1835 85.3928
|
| 70 |
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S 28.8971 45.2609 85.4583
|
| 71 |
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S 28.8802 45.3541 85.4807
|
| 72 |
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S 28.9645 45.4102 85.4748
|
| 73 |
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S 28.9903 45.5359 85.4516
|
| 74 |
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S 28.9215 45.6631 85.4007
|
| 75 |
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S 28.8812 45.6992 85.3402
|
| 76 |
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S 28.7601 45.6567 85.3047
|
| 77 |
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S 28.5836 45.6802 85.3577
|
| 78 |
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S 28.3302 45.6738 85.4182
|
| 79 |
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S 28.1370 45.5602 85.4870
|
| 80 |
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S 28.0227 45.4580 85.5554
|
| 81 |
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S 27.9589 45.4286 85.6606
|
| 82 |
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S 27.8301 45.5081 85.5980
|
| 83 |
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S 27.7290 45.5174 85.4756
|
| 84 |
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S 27.6500 45.4748 85.3833
|
| 85 |
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S 27.5374 45.4494 85.2616
|
| 86 |
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S 27.3782 45.3805 85.1921
|
| 87 |
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S 27.3048 45.3384 85.1779
|
| 88 |
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S 27.3225 45.2881 85.2030
|
| 89 |
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S 27.3437 45.2908 85.1276
|
| 90 |
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S 27.3102 45.3248 85.0233
|
| 91 |
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S 27.2841 45.3622 84.9349
|
| 92 |
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S 27.2010 45.3729 84.8243
|
| 93 |
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S 27.1303 45.3003 84.7550
|
| 94 |
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S 27.0172 45.2282 84.7965
|
| 95 |
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S 26.7670 45.1521 84.8815
|
| 96 |
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S 26.5452 45.1355 85.0127
|
| 97 |
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S 26.3481 45.1553 85.0950
|
| 98 |
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S 26.2862 45.1703 85.2086
|
| 99 |
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S 26.3641 45.1681 85.3270
|
| 100 |
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S 26.3964 45.2768 85.4120
|
| 101 |
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S 26.3488 45.3611 85.4259
|
| 102 |
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S 26.3133 45.4010 85.3695
|
| 103 |
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S 26.3073 45.4367 85.2786
|
| 104 |
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S 26.2738 45.4387 85.1275
|
| 105 |
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S 26.2640 45.4171 84.9527
|
| 106 |
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S 26.1639 45.4135 84.8833
|
| 107 |
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|
| 108 |
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S 26.0563 45.4071 85.0886
|
| 109 |
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|
| 110 |
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S 25.9920 45.4871 85.4891
|
| 111 |
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S 25.9430 45.5050 85.5573
|
| 112 |
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S 25.8047 45.5416 85.5513
|
| 113 |
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S 25.5935 45.6500 85.5084
|
| 114 |
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S 25.4394 45.6368 85.3845
|
| 115 |
+
S 25.3758 45.5379 85.3027
|
5nw1_ligand_native_131/MCpath16.xyz
ADDED
|
@@ -0,0 +1,122 @@
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|
| 1 |
+
120
|
| 2 |
+
120
|
| 3 |
+
S 31.7462 45.7251 83.5342
|
| 4 |
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S 31.8055 45.7234 83.5940
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| 5 |
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| 6 |
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S 31.8791 45.7036 83.5503
|
| 7 |
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S 31.9144 45.6820 83.5076
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| 8 |
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S 31.9451 45.6623 83.5851
|
| 9 |
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S 31.8347 45.6160 83.6802
|
| 10 |
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S 31.7457 45.6209 83.6922
|
| 11 |
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S 31.6387 45.6240 83.7102
|
| 12 |
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S 31.5963 45.6114 83.7541
|
| 13 |
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S 31.5455 45.6684 83.7520
|
| 14 |
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S 31.4590 45.7744 83.7663
|
| 15 |
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S 31.3761 45.8708 83.7824
|
| 16 |
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S 31.3663 45.8838 83.8687
|
| 17 |
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S 31.4577 45.7495 83.9331
|
| 18 |
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|
| 19 |
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S 31.6003 45.4284 83.9482
|
| 20 |
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S 31.6997 45.5366 83.9902
|
| 21 |
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|
| 22 |
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S 31.9459 45.7472 84.0543
|
| 23 |
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|
| 24 |
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S 32.0240 45.6758 84.2902
|
| 25 |
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S 31.9617 45.6025 84.3347
|
| 26 |
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S 31.8246 45.5206 84.4432
|
| 27 |
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S 31.7063 45.4454 84.5433
|
| 28 |
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S 31.5470 45.4498 84.5631
|
| 29 |
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S 31.4037 45.4660 84.5808
|
| 30 |
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S 31.3339 45.4001 84.5218
|
| 31 |
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S 31.3280 45.4420 84.5479
|
| 32 |
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S 31.3255 45.5924 84.5600
|
| 33 |
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S 31.1916 45.6468 84.5257
|
| 34 |
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S 30.9136 45.6148 84.5334
|
| 35 |
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S 30.6492 45.5673 84.5229
|
| 36 |
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S 30.3973 45.4615 84.5191
|
| 37 |
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S 30.2074 45.3902 84.5530
|
| 38 |
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S 30.0726 45.3196 84.5458
|
| 39 |
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S 29.9189 45.3170 84.4855
|
| 40 |
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S 29.8627 45.3248 84.3868
|
| 41 |
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S 29.8637 45.2995 84.3212
|
| 42 |
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S 29.8587 45.2802 84.3171
|
| 43 |
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S 29.8903 45.3740 84.2953
|
| 44 |
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S 29.9120 45.4440 84.3103
|
| 45 |
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S 29.8908 45.4353 84.4417
|
| 46 |
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S 29.7661 45.4010 84.5473
|
| 47 |
+
S 29.6866 45.3794 84.6280
|
| 48 |
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S 29.7496 45.4500 84.7323
|
| 49 |
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S 29.8684 45.4666 84.8582
|
| 50 |
+
S 30.0138 45.4320 84.9994
|
| 51 |
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S 30.0482 45.4547 85.1756
|
| 52 |
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S 30.1106 45.4631 85.2822
|
| 53 |
+
S 30.2349 45.4645 85.3663
|
| 54 |
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S 30.3666 45.5183 85.4919
|
| 55 |
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S 30.4891 45.6191 85.6976
|
| 56 |
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S 30.5912 45.7067 85.8880
|
| 57 |
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S 30.6167 45.6697 85.9179
|
| 58 |
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S 30.7223 45.6247 85.9525
|
| 59 |
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S 30.9089 45.5744 86.0439
|
| 60 |
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S 31.0180 45.5110 86.0516
|
| 61 |
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S 31.0226 45.4063 86.0266
|
| 62 |
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S 30.9180 45.3077 86.0861
|
| 63 |
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S 30.8282 45.2954 86.1575
|
| 64 |
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S 30.8601 45.3923 86.2846
|
| 65 |
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S 30.7844 45.4658 86.4424
|
| 66 |
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S 30.7174 45.6056 86.5330
|
| 67 |
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S 30.7137 45.7635 86.5962
|
| 68 |
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S 30.6884 45.7928 86.6584
|
| 69 |
+
S 30.6670 45.7193 86.7251
|
| 70 |
+
S 30.6407 45.7356 86.7431
|
| 71 |
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S 30.6208 45.7631 86.6981
|
| 72 |
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S 30.5790 45.6261 86.6159
|
| 73 |
+
S 30.5082 45.5590 86.6116
|
| 74 |
+
S 30.5051 45.6072 86.6706
|
| 75 |
+
S 30.5364 45.5812 86.6778
|
| 76 |
+
S 30.5382 45.5316 86.7226
|
| 77 |
+
S 30.4940 45.5384 86.7582
|
| 78 |
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S 30.4317 45.5379 86.8150
|
| 79 |
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S 30.3851 45.5432 86.9111
|
| 80 |
+
S 30.3901 45.5810 87.0065
|
| 81 |
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S 30.4208 45.5831 87.0720
|
| 82 |
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S 30.5143 45.6206 87.1394
|
| 83 |
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S 30.6336 45.6669 87.1759
|
| 84 |
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S 30.7075 45.5892 87.2252
|
| 85 |
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S 30.6986 45.4771 87.3021
|
| 86 |
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S 30.6235 45.3194 87.4002
|
| 87 |
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S 30.5375 45.2629 87.5603
|
| 88 |
+
S 30.3846 45.2538 87.7046
|
| 89 |
+
S 30.1785 45.1984 87.7740
|
| 90 |
+
S 30.1001 45.1511 87.7149
|
| 91 |
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S 30.1383 45.1484 87.6476
|
| 92 |
+
S 30.2204 45.1804 87.6570
|
| 93 |
+
S 30.1812 45.2277 87.6243
|
| 94 |
+
S 29.9903 45.2530 87.6126
|
| 95 |
+
S 29.7040 45.2997 87.6006
|
| 96 |
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S 29.3862 45.3762 87.6294
|
| 97 |
+
S 29.2348 45.3549 87.7022
|
| 98 |
+
S 29.1036 45.3249 87.7243
|
| 99 |
+
S 29.0009 45.3484 87.7350
|
| 100 |
+
S 28.9780 45.4250 87.7687
|
| 101 |
+
S 28.9598 45.5272 87.8213
|
| 102 |
+
S 29.0707 45.6582 87.7527
|
| 103 |
+
S 29.0940 45.7896 87.7208
|
| 104 |
+
S 29.0358 45.9123 87.7643
|
| 105 |
+
S 28.9625 45.9312 87.8070
|
| 106 |
+
S 28.9011 45.8540 87.8548
|
| 107 |
+
S 28.7659 45.7730 87.8923
|
| 108 |
+
S 28.6633 45.7423 87.9233
|
| 109 |
+
S 28.6190 45.7704 88.0165
|
| 110 |
+
S 28.6200 45.7710 88.0637
|
| 111 |
+
S 28.6232 45.7765 88.1674
|
| 112 |
+
S 28.5641 45.7713 88.3674
|
| 113 |
+
S 28.4517 45.7505 88.5977
|
| 114 |
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S 28.3501 45.6909 88.6551
|
| 115 |
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S 28.3229 45.7188 88.6189
|
| 116 |
+
S 28.2849 45.6810 88.5463
|
| 117 |
+
S 28.1418 45.6622 88.4769
|
| 118 |
+
S 27.9449 45.6637 88.4031
|
| 119 |
+
S 27.7730 45.6582 88.3284
|
| 120 |
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S 27.6570 45.5901 88.3445
|
| 121 |
+
S 27.5444 45.5237 88.3546
|
| 122 |
+
S 27.3909 45.4436 88.3600
|
5nw1_ligand_native_131/MCpath17.xyz
ADDED
|
@@ -0,0 +1,104 @@
|
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|
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|
| 1 |
+
102
|
| 2 |
+
102
|
| 3 |
+
S 32.0657 45.5005 83.3510
|
| 4 |
+
S 32.0958 45.5070 83.4654
|
| 5 |
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S 32.1319 45.5106 83.5859
|
| 6 |
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S 32.1320 45.4924 83.6346
|
| 7 |
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S 32.1458 45.4734 83.6411
|
| 8 |
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S 32.1492 45.5636 83.6086
|
| 9 |
+
S 32.0738 45.5657 83.5333
|
| 10 |
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S 32.0135 45.5233 83.4585
|
| 11 |
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S 32.0078 45.5637 83.3561
|
| 12 |
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S 31.9762 45.6961 83.2313
|
| 13 |
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S 31.9599 45.7872 83.2730
|
| 14 |
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S 31.9860 45.7825 83.4315
|
| 15 |
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S 31.8796 45.7608 83.5288
|
| 16 |
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S 31.8105 45.7151 83.5247
|
| 17 |
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S 31.7662 45.7232 83.4285
|
| 18 |
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S 31.7873 45.7302 83.2951
|
| 19 |
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S 31.7696 45.7254 83.2128
|
| 20 |
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S 31.6961 45.7099 83.3317
|
| 21 |
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S 31.6690 45.6838 83.4978
|
| 22 |
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S 31.6017 45.6306 83.5034
|
| 23 |
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S 31.5137 45.5768 83.4544
|
| 24 |
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S 31.4455 45.4955 83.4513
|
| 25 |
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S 31.3872 45.3785 83.4034
|
| 26 |
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S 31.3638 45.3800 83.3374
|
| 27 |
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S 31.3675 45.3562 83.3453
|
| 28 |
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S 31.4235 45.2999 83.3577
|
| 29 |
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S 31.4836 45.2864 83.3300
|
| 30 |
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S 31.5884 45.3508 83.2998
|
| 31 |
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S 31.6082 45.4179 83.2415
|
| 32 |
+
S 31.5993 45.3997 83.2088
|
| 33 |
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S 31.5684 45.4096 83.1820
|
| 34 |
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S 31.5289 45.3795 83.2623
|
| 35 |
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S 31.5106 45.3474 83.3704
|
| 36 |
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S 31.4810 45.4043 83.4214
|
| 37 |
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S 31.4690 45.5760 83.4019
|
| 38 |
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S 31.4407 45.7516 83.4122
|
| 39 |
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S 31.3514 45.8531 83.4880
|
| 40 |
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S 31.3306 45.8520 83.5496
|
| 41 |
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S 31.3949 45.8121 83.6246
|
| 42 |
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S 31.4456 45.7875 83.6811
|
| 43 |
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S 31.4580 45.6516 83.7795
|
| 44 |
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S 31.5258 45.5657 84.0258
|
| 45 |
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S 31.5259 45.6076 84.3321
|
| 46 |
+
S 31.4607 45.6552 84.6643
|
| 47 |
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S 31.5014 45.6616 84.9214
|
| 48 |
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S 31.5942 45.6318 85.0602
|
| 49 |
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S 31.6312 45.5584 85.1567
|
| 50 |
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S 31.6533 45.5629 85.2193
|
| 51 |
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S 31.6951 45.6266 85.3098
|
| 52 |
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S 31.7928 45.6278 85.4284
|
| 53 |
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S 31.7410 45.5208 85.5162
|
| 54 |
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S 31.5738 45.4617 85.4965
|
| 55 |
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S 31.4948 45.4114 85.4386
|
| 56 |
+
S 31.4301 45.4744 85.4230
|
| 57 |
+
S 31.3910 45.5618 85.4523
|
| 58 |
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S 31.3184 45.5245 85.4800
|
| 59 |
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S 31.1366 45.4506 85.4870
|
| 60 |
+
S 30.9398 45.3540 85.4864
|
| 61 |
+
S 30.7445 45.2471 85.4912
|
| 62 |
+
S 30.5126 45.1178 85.5162
|
| 63 |
+
S 30.3327 45.1483 85.5135
|
| 64 |
+
S 30.1333 45.1569 85.5225
|
| 65 |
+
S 29.9721 45.1772 85.5038
|
| 66 |
+
S 29.8936 45.1260 85.4612
|
| 67 |
+
S 29.8550 45.1761 85.4326
|
| 68 |
+
S 29.8023 45.2048 85.4027
|
| 69 |
+
S 29.8202 45.1715 85.3575
|
| 70 |
+
S 29.8334 45.1459 85.3511
|
| 71 |
+
S 29.8400 45.0787 85.3693
|
| 72 |
+
S 29.7761 45.0137 85.3478
|
| 73 |
+
S 29.7304 44.8998 85.2765
|
| 74 |
+
S 29.7094 44.8330 85.1389
|
| 75 |
+
S 29.6785 44.8242 84.9830
|
| 76 |
+
S 29.6559 44.8035 84.8278
|
| 77 |
+
S 29.7307 44.7344 84.7009
|
| 78 |
+
S 29.6251 44.6166 84.6463
|
| 79 |
+
S 29.5384 44.4785 84.5163
|
| 80 |
+
S 29.5046 44.3890 84.3394
|
| 81 |
+
S 29.4737 44.3854 84.1985
|
| 82 |
+
S 29.4277 44.3579 84.0658
|
| 83 |
+
S 29.3654 44.2674 83.9247
|
| 84 |
+
S 29.2927 44.3565 83.7324
|
| 85 |
+
S 29.2405 44.4984 83.5399
|
| 86 |
+
S 29.2098 44.6870 83.3510
|
| 87 |
+
S 29.2105 44.7353 83.2477
|
| 88 |
+
S 29.1961 44.6687 83.2080
|
| 89 |
+
S 29.1292 44.7314 83.2646
|
| 90 |
+
S 29.0923 44.8134 83.2883
|
| 91 |
+
S 29.0613 44.7792 83.2888
|
| 92 |
+
S 29.0400 44.7292 83.4064
|
| 93 |
+
S 28.9977 44.6975 83.4959
|
| 94 |
+
S 29.0184 44.5962 83.4723
|
| 95 |
+
S 29.0440 44.5332 83.4729
|
| 96 |
+
S 29.0441 44.5701 83.3319
|
| 97 |
+
S 29.0092 44.5845 83.2761
|
| 98 |
+
S 28.9927 44.5527 83.2649
|
| 99 |
+
S 28.9039 44.4544 83.2593
|
| 100 |
+
S 28.7430 44.3099 83.2269
|
| 101 |
+
S 28.5444 44.2025 83.1603
|
| 102 |
+
S 28.3926 44.1495 83.1286
|
| 103 |
+
S 28.2483 44.1207 83.0949
|
| 104 |
+
S 28.1808 44.0706 83.0558
|
5nw1_ligand_native_131/MCpath18.xyz
ADDED
|
@@ -0,0 +1,108 @@
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|
|
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|
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|
|
|
|
|
|
|
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|
| 1 |
+
106
|
| 2 |
+
106
|
| 3 |
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S 32.0790 45.5011 83.3793
|
| 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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S 30.6726 45.7576 84.0745
|
| 38 |
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S 30.6985 45.7308 84.2508
|
| 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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S 30.1445 45.4806 84.2172
|
| 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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S 29.6938 45.5826 85.4542
|
| 56 |
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S 29.7697 45.5784 85.5028
|
| 57 |
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S 29.8228 45.5626 85.5398
|
| 58 |
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S 29.8807 45.5435 85.6072
|
| 59 |
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S 29.8719 45.5830 85.6329
|
| 60 |
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S 29.8833 45.5946 85.7286
|
| 61 |
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S 29.9072 45.6158 85.8480
|
| 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 29.8177 45.6425 86.2200
|
| 67 |
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S 29.8721 45.6596 86.2971
|
| 68 |
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S 29.8423 45.5998 86.2812
|
| 69 |
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S 29.7623 45.5899 86.2606
|
| 70 |
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S 29.7841 45.6204 86.3650
|
| 71 |
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S 29.7919 45.6661 86.5464
|
| 72 |
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S 29.7286 45.6519 86.6461
|
| 73 |
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S 29.6236 45.5750 86.6728
|
| 74 |
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S 29.5134 45.4579 86.7542
|
| 75 |
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S 29.4927 45.2849 86.8846
|
| 76 |
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S 29.4993 45.2385 86.9882
|
| 77 |
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S 29.4941 45.2942 87.0546
|
| 78 |
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S 29.4721 45.3222 87.1999
|
| 79 |
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S 29.4780 45.3669 87.4076
|
| 80 |
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S 29.5199 45.4307 87.6187
|
| 81 |
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S 29.5686 45.4357 87.8050
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| 82 |
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S 29.5918 45.4478 87.8222
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| 83 |
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S 29.6302 45.4983 87.8288
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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 29.8892 45.9974 88.0186
|
| 88 |
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S 29.8660 45.9413 88.1363
|
| 89 |
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S 29.7418 45.7803 88.2856
|
| 90 |
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S 29.6107 45.6807 88.3847
|
| 91 |
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S 29.5522 45.6227 88.5268
|
| 92 |
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S 29.4684 45.6076 88.6535
|
| 93 |
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S 29.4324 45.5946 88.7162
|
| 94 |
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|
| 95 |
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|
| 96 |
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| 97 |
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S 29.1944 45.9115 88.9085
|
| 98 |
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S 29.1314 45.9565 88.9113
|
| 99 |
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|
| 100 |
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S 28.9696 45.9753 88.8477
|
| 101 |
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S 28.8893 45.8696 88.8077
|
| 102 |
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|
| 103 |
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|
| 104 |
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|
| 105 |
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| 106 |
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| 107 |
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S 28.4133 45.5030 89.4952
|
| 108 |
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S 28.2981 45.6745 89.6622
|
5nw1_ligand_native_131/MCpath19.xyz
ADDED
|
@@ -0,0 +1,144 @@
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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 |
+
142
|
| 2 |
+
142
|
| 3 |
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S 31.8692 45.5383 83.4775
|
| 4 |
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|
| 5 |
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| 7 |
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| 10 |
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| 12 |
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| 13 |
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| 14 |
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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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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 29.4829 46.0659 84.7319
|
| 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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S 29.9144 46.8519 85.1442
|
| 73 |
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S 29.9313 46.8362 85.1284
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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 29.4013 46.9173 86.0752
|
| 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 29.0697 46.8625 86.6738
|
| 87 |
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|
| 88 |
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S 28.9764 46.7173 86.6371
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| 89 |
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|
| 90 |
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|
| 91 |
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S 28.7955 46.6543 86.7316
|
| 92 |
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S 28.7826 46.6477 86.8462
|
| 93 |
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S 28.6573 46.5720 86.9007
|
| 94 |
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S 28.6177 46.5285 86.9696
|
| 95 |
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S 28.6439 46.5215 87.0407
|
| 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 28.5728 46.4911 87.6410
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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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S 28.8726 46.3736 88.0416
|
| 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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| 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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| 142 |
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| 143 |
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| 144 |
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S 25.6563 45.5540 87.6553
|
5nw1_ligand_native_131/MCpath2.xyz
ADDED
|
@@ -0,0 +1,127 @@
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| 1 |
+
125
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| 2 |
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125
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 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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| 127 |
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|
5nw1_ligand_native_131/MCpath20.xyz
ADDED
|
@@ -0,0 +1,208 @@
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| 1 |
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206
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| 2 |
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206
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| 3 |
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| 31 |
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| 32 |
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| 40 |
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| 41 |
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| 63 |
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| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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S 30.4046 44.4697 82.2623
|
| 70 |
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5nw1_ligand_native_131/MCpath21.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 1 |
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129
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129
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|
| 131 |
+
S 27.3388 45.4494 87.9211
|
5nw1_ligand_native_131/MCpath22.xyz
ADDED
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@@ -0,0 +1,128 @@
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| 1 |
+
126
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| 2 |
+
126
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| 3 |
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S 32.0126 45.7785 83.5230
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| 4 |
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S 32.0227 45.7450 83.5495
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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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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 70 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 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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| 93 |
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| 94 |
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| 98 |
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| 99 |
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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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| 115 |
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| 127 |
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|
| 128 |
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S 27.8381 45.0221 86.0207
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5nw1_ligand_native_131/MCpath23.xyz
ADDED
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@@ -0,0 +1,107 @@
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| 1 |
+
105
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| 2 |
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105
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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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| 13 |
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| 15 |
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| 28 |
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| 29 |
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| 32 |
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| 65 |
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| 66 |
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| 75 |
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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 |
+
S 29.7293 45.0407 89.7748
|
5nw1_ligand_native_131/MCpath24.xyz
ADDED
|
@@ -0,0 +1,123 @@
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| 1 |
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121
|
| 2 |
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121
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 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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| 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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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 105 |
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| 106 |
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| 123 |
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5nw1_ligand_native_131/MCpath25.xyz
ADDED
|
@@ -0,0 +1,119 @@
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| 1 |
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117
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| 2 |
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| 102 |
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S 27.3720 46.5693 86.5834
|
| 103 |
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S 27.4268 46.4981 86.6635
|
| 104 |
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S 27.4641 46.3917 86.7919
|
| 105 |
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S 27.4843 46.3544 86.8905
|
| 106 |
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|
| 107 |
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S 27.4954 46.0938 87.0415
|
| 108 |
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S 27.5655 45.9752 87.1591
|
| 109 |
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S 27.5963 45.9436 87.2204
|
| 110 |
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S 27.6429 45.7993 87.3388
|
| 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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|
5nw1_ligand_native_131/MCpath26.xyz
ADDED
|
@@ -0,0 +1,118 @@
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| 1 |
+
116
|
| 2 |
+
116
|
| 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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| 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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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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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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| 87 |
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| 88 |
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| 89 |
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| 90 |
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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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| 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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| 117 |
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|
| 118 |
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|
5nw1_ligand_native_131/MCpath27.xyz
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
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107
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| 2 |
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107
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| 3 |
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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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| 108 |
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| 109 |
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5nw1_ligand_native_131/MCpath28.xyz
ADDED
|
@@ -0,0 +1,181 @@
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| 1 |
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179
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179
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| 4 |
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| 19 |
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| 22 |
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| 27 |
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| 28 |
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| 29 |
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| 33 |
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| 169 |
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| 171 |
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| 172 |
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| 173 |
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| 181 |
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5nw1_ligand_native_131/MCpath29.xyz
ADDED
|
@@ -0,0 +1,151 @@
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| 1 |
+
149
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| 2 |
+
149
|
| 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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| 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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|
| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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| 44 |
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| 45 |
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| 46 |
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| 48 |
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| 50 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 81 |
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| 82 |
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| 83 |
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| 88 |
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| 89 |
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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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| 139 |
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| 140 |
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|
| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 150 |
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|
| 151 |
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|
5nw1_ligand_native_131/MCpath3.xyz
ADDED
|
@@ -0,0 +1,121 @@
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|
| 1 |
+
119
|
| 2 |
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119
|
| 3 |
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|
| 4 |
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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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| 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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|
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|
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| 33 |
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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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|
| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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|
| 116 |
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|
| 117 |
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| 118 |
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| 119 |
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|
| 120 |
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|
| 121 |
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|
5nw1_ligand_native_131/MCpath30.xyz
ADDED
|
@@ -0,0 +1,155 @@
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|
| 1 |
+
153
|
| 2 |
+
153
|
| 3 |
+
S 31.9974 45.7384 83.7206
|
| 4 |
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S 32.0052 45.7842 83.6212
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 31.6870 45.6132 83.3794
|
| 10 |
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S 31.6046 45.5839 83.4527
|
| 11 |
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S 31.6054 45.5873 83.5294
|
| 12 |
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S 31.6768 45.5969 83.5417
|
| 13 |
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S 31.6954 45.5729 83.6138
|
| 14 |
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S 31.7254 45.6089 83.6251
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 31.6252 45.6874 83.3819
|
| 18 |
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S 31.6227 45.6567 83.3554
|
| 19 |
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S 31.5649 45.4902 83.3427
|
| 20 |
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S 31.5058 45.3468 83.3515
|
| 21 |
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S 31.4015 45.2592 83.3409
|
| 22 |
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S 31.3588 45.3295 83.2689
|
| 23 |
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S 31.3968 45.4524 83.2677
|
| 24 |
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S 31.4559 45.4911 83.4124
|
| 25 |
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S 31.5496 45.5239 83.5677
|
| 26 |
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S 31.6580 45.5630 83.5864
|
| 27 |
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S 31.8570 45.6381 83.4911
|
| 28 |
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S 31.9726 45.6331 83.3840
|
| 29 |
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S 31.9458 45.5824 83.3328
|
| 30 |
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S 31.9606 45.4748 83.4364
|
| 31 |
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S 31.9526 45.3231 83.4312
|
| 32 |
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S 31.8388 45.2524 83.4246
|
| 33 |
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S 31.7139 45.2521 83.4325
|
| 34 |
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S 31.6392 45.2345 83.4266
|
| 35 |
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S 31.6385 45.2388 83.4377
|
| 36 |
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S 31.7151 45.2229 83.4958
|
| 37 |
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S 31.7442 45.2237 83.4815
|
| 38 |
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S 31.7048 45.2135 83.4828
|
| 39 |
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S 31.6031 45.2473 83.4860
|
| 40 |
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S 31.4938 45.2533 83.4067
|
| 41 |
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S 31.3798 45.2609 83.3017
|
| 42 |
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S 31.3877 45.2839 83.2310
|
| 43 |
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S 31.4965 45.3050 83.1786
|
| 44 |
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S 31.5698 45.3617 83.2074
|
| 45 |
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S 31.5248 45.4581 83.3150
|
| 46 |
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S 31.5573 45.4636 83.3874
|
| 47 |
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S 31.5790 45.4653 83.3526
|
| 48 |
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S 31.6049 45.4272 83.3700
|
| 49 |
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S 31.5722 45.4641 83.3671
|
| 50 |
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S 31.5976 45.5816 83.4750
|
| 51 |
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S 31.5314 45.6684 83.5815
|
| 52 |
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S 31.4218 45.6294 83.6412
|
| 53 |
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S 31.4108 45.6113 83.6922
|
| 54 |
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S 31.3842 45.6608 83.8473
|
| 55 |
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S 31.4394 45.7604 84.2462
|
| 56 |
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|
| 57 |
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S 31.5522 46.0040 85.0955
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| 58 |
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|
| 59 |
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|
| 60 |
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S 31.6817 45.9459 85.7424
|
| 61 |
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S 31.6650 45.7880 85.7626
|
| 62 |
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S 31.6637 45.6654 85.7052
|
| 63 |
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S 31.6712 45.6167 85.6156
|
| 64 |
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S 31.6501 45.6021 85.5177
|
| 65 |
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S 31.6087 45.5046 85.4850
|
| 66 |
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S 31.6284 45.3617 85.5723
|
| 67 |
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S 31.6216 45.2004 85.6431
|
| 68 |
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S 31.5504 45.1133 85.6820
|
| 69 |
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S 31.4770 45.1152 85.7100
|
| 70 |
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S 31.4888 45.2371 85.6940
|
| 71 |
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S 31.4902 45.3084 85.7037
|
| 72 |
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S 31.4578 45.3818 85.6932
|
| 73 |
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S 31.4951 45.4415 85.6541
|
| 74 |
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S 31.6079 45.4327 85.6720
|
| 75 |
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S 31.6824 45.3846 85.7220
|
| 76 |
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S 31.7371 45.4151 85.7561
|
| 77 |
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S 31.7770 45.3872 85.6834
|
| 78 |
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S 31.8912 45.3595 85.6886
|
| 79 |
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S 31.9467 45.4306 85.7845
|
| 80 |
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S 31.9099 45.4084 85.9368
|
| 81 |
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S 31.7764 45.2748 86.1439
|
| 82 |
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S 31.7085 45.0803 86.3323
|
| 83 |
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S 31.6200 44.8439 86.4813
|
| 84 |
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S 31.5603 44.6344 86.5740
|
| 85 |
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S 31.4694 44.4083 86.6946
|
| 86 |
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S 31.3956 44.2378 86.7762
|
| 87 |
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S 31.3980 44.2444 86.8041
|
| 88 |
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S 31.3267 44.3863 86.8079
|
| 89 |
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S 31.2871 44.6383 86.8075
|
| 90 |
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S 31.2645 44.8688 86.7520
|
| 91 |
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S 31.3014 45.0689 86.6831
|
| 92 |
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S 31.4498 45.1789 86.6881
|
| 93 |
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S 31.5496 45.2405 86.7687
|
| 94 |
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S 31.4582 45.2130 86.9137
|
| 95 |
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S 31.4029 45.2693 87.0568
|
| 96 |
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S 31.4128 45.3491 87.1880
|
| 97 |
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S 31.4582 45.2894 87.4144
|
| 98 |
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S 31.4062 45.2566 87.6751
|
| 99 |
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S 31.3240 45.2461 87.8470
|
| 100 |
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S 31.2289 45.3300 87.8532
|
| 101 |
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S 31.1717 45.3604 87.8502
|
| 102 |
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S 31.1608 45.2817 87.8266
|
| 103 |
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S 31.1802 45.2985 87.7488
|
| 104 |
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S 31.1044 45.3788 87.6224
|
| 105 |
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S 31.0334 45.3770 87.4482
|
| 106 |
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S 30.8939 45.3976 87.3089
|
| 107 |
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S 30.7949 45.4197 87.2912
|
| 108 |
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S 30.7171 45.4886 87.3066
|
| 109 |
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S 30.5896 45.5654 87.3087
|
| 110 |
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S 30.5359 45.6887 87.3409
|
| 111 |
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S 30.4124 45.8198 87.4503
|
| 112 |
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S 30.3014 45.8971 87.6367
|
| 113 |
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S 30.1634 45.8618 87.7087
|
| 114 |
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S 30.1405 45.7866 87.7782
|
| 115 |
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S 30.1868 45.6765 87.8673
|
| 116 |
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S 30.1471 45.4690 87.8973
|
| 117 |
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S 30.0893 45.3559 87.9986
|
| 118 |
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S 30.0521 45.3119 88.0686
|
| 119 |
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S 29.9943 45.2971 88.0938
|
| 120 |
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S 29.9475 45.2838 88.0419
|
| 121 |
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S 29.8388 45.2872 88.0324
|
| 122 |
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S 29.6395 45.3185 88.0008
|
| 123 |
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S 29.5060 45.3446 88.0717
|
| 124 |
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|
| 125 |
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S 29.1576 45.4757 88.2603
|
| 126 |
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S 29.0738 45.5224 88.2336
|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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S 28.8420 45.6461 88.3685
|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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S 27.9501 45.6963 88.4407
|
| 142 |
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|
| 143 |
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|
| 144 |
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S 27.7610 45.6880 88.4091
|
| 145 |
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S 27.6644 45.7308 88.4418
|
| 146 |
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S 27.6376 45.7529 88.5225
|
| 147 |
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S 27.5424 45.7436 88.5428
|
| 148 |
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S 27.4851 45.6956 88.5364
|
| 149 |
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S 27.4423 45.6214 88.4895
|
| 150 |
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|
| 151 |
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S 27.5071 45.4685 88.4511
|
| 152 |
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|
| 153 |
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|
| 154 |
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S 27.3953 45.2176 88.5606
|
| 155 |
+
S 27.0964 45.1580 88.5842
|
5nw1_ligand_native_131/MCpath31.xyz
ADDED
|
@@ -0,0 +1,112 @@
|
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|
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|
|
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|
| 1 |
+
110
|
| 2 |
+
110
|
| 3 |
+
S 31.9806 45.7078 83.4155
|
| 4 |
+
S 32.0013 45.7090 83.3681
|
| 5 |
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S 32.0508 45.6295 83.4164
|
| 6 |
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S 31.9801 45.6044 83.4389
|
| 7 |
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S 31.8874 45.6462 83.4579
|
| 8 |
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S 31.8479 45.6923 83.4448
|
| 9 |
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S 31.7781 45.6031 83.4309
|
| 10 |
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S 31.6804 45.4910 83.3734
|
| 11 |
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S 31.6470 45.4849 83.3092
|
| 12 |
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S 31.6216 45.5447 83.2894
|
| 13 |
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S 31.6590 45.5462 83.2437
|
| 14 |
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S 31.6362 45.4997 83.2398
|
| 15 |
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S 31.6130 45.4769 83.3261
|
| 16 |
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S 31.6579 45.5459 83.3520
|
| 17 |
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S 31.6390 45.6155 83.4311
|
| 18 |
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S 31.6121 45.6219 83.4638
|
| 19 |
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|
| 20 |
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S 31.6560 45.5627 83.5611
|
| 21 |
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S 31.6715 45.5266 83.6029
|
| 22 |
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|
| 23 |
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S 31.6155 45.4647 83.4807
|
| 24 |
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S 31.6195 45.4890 83.4769
|
| 25 |
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S 31.6240 45.4914 83.4794
|
| 26 |
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S 31.6523 45.5685 83.4473
|
| 27 |
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S 31.6705 45.5846 83.3757
|
| 28 |
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S 31.6464 45.6051 83.4194
|
| 29 |
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S 31.5646 45.6173 83.4694
|
| 30 |
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S 31.4094 45.6598 83.4294
|
| 31 |
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S 31.3567 45.6395 83.4399
|
| 32 |
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S 31.4531 45.5868 83.4689
|
| 33 |
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S 31.5008 45.6476 83.4716
|
| 34 |
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S 31.4983 45.7237 83.5408
|
| 35 |
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S 31.5564 45.7235 83.5703
|
| 36 |
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S 31.5953 45.7029 83.5836
|
| 37 |
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S 31.5375 45.7216 83.6684
|
| 38 |
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S 31.4235 45.8358 83.8019
|
| 39 |
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S 31.3800 45.9943 84.0921
|
| 40 |
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S 31.4167 46.1710 84.5336
|
| 41 |
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S 31.4199 46.2578 84.8380
|
| 42 |
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S 31.4707 46.2156 84.9599
|
| 43 |
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S 31.5515 46.1993 84.9911
|
| 44 |
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S 31.5206 46.2343 84.8739
|
| 45 |
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S 31.5551 46.1807 84.7152
|
| 46 |
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S 31.6288 46.1372 84.6148
|
| 47 |
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S 31.6447 46.1936 84.6519
|
| 48 |
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S 31.6748 46.3103 84.7502
|
| 49 |
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S 31.6563 46.3715 84.8352
|
| 50 |
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S 31.6423 46.4600 84.9625
|
| 51 |
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S 31.6256 46.5136 85.1359
|
| 52 |
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S 31.6271 46.5905 85.3227
|
| 53 |
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S 31.6124 46.5651 85.4675
|
| 54 |
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S 31.5005 46.5197 85.5440
|
| 55 |
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S 31.3502 46.5804 85.6268
|
| 56 |
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S 31.2863 46.6393 85.6667
|
| 57 |
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S 31.1569 46.6388 85.6810
|
| 58 |
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S 31.0830 46.6576 85.6437
|
| 59 |
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S 31.0429 46.7183 85.5435
|
| 60 |
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S 30.9006 46.6888 85.4742
|
| 61 |
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S 30.6971 46.6561 85.4294
|
| 62 |
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S 30.5961 46.6375 85.3668
|
| 63 |
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S 30.5277 46.5684 85.3495
|
| 64 |
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S 30.2906 46.5101 85.3705
|
| 65 |
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S 30.1420 46.4396 85.3265
|
| 66 |
+
S 30.1422 46.5190 85.2485
|
| 67 |
+
S 30.1716 46.5337 85.1879
|
| 68 |
+
S 30.2220 46.4318 85.0822
|
| 69 |
+
S 30.2462 46.2654 85.0279
|
| 70 |
+
S 30.2496 46.1994 85.0999
|
| 71 |
+
S 30.1625 46.1936 85.1765
|
| 72 |
+
S 30.1720 46.1904 85.2245
|
| 73 |
+
S 30.1452 46.1959 85.3028
|
| 74 |
+
S 30.0506 46.2410 85.3877
|
| 75 |
+
S 29.8672 46.3055 85.3341
|
| 76 |
+
S 29.6573 46.1713 85.3366
|
| 77 |
+
S 29.4245 46.1188 85.2943
|
| 78 |
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S 29.3165 46.2614 85.1554
|
| 79 |
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S 29.3495 46.4090 85.1554
|
| 80 |
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S 29.3942 46.3336 85.2360
|
| 81 |
+
S 29.3596 46.2237 85.2586
|
| 82 |
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S 29.2707 46.1106 85.2757
|
| 83 |
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S 29.2704 46.0176 85.3347
|
| 84 |
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S 29.2901 45.8975 85.4028
|
| 85 |
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S 29.2322 45.8260 85.3772
|
| 86 |
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S 29.2149 45.7713 85.3041
|
| 87 |
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S 29.1919 45.7683 85.1968
|
| 88 |
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S 29.0963 45.7073 85.1245
|
| 89 |
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S 29.0353 45.6498 85.0361
|
| 90 |
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S 29.0571 45.5721 84.9834
|
| 91 |
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S 29.0432 45.4666 84.9930
|
| 92 |
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S 28.9236 45.3400 85.0497
|
| 93 |
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S 28.8256 45.1840 85.1177
|
| 94 |
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S 28.7457 45.0636 85.1888
|
| 95 |
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S 28.6405 44.9097 85.2350
|
| 96 |
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S 28.5792 44.8345 85.1342
|
| 97 |
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S 28.5533 44.8164 85.0417
|
| 98 |
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S 28.5908 44.7985 85.0293
|
| 99 |
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S 28.6208 44.7689 84.9746
|
| 100 |
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S 28.6264 44.8308 84.8839
|
| 101 |
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S 28.5616 44.8770 84.8804
|
| 102 |
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S 28.5122 44.8677 84.9520
|
| 103 |
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S 28.4799 44.7471 85.0470
|
| 104 |
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S 28.4290 44.6746 85.0671
|
| 105 |
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|
| 106 |
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|
| 107 |
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S 28.3968 44.7090 85.1735
|
| 108 |
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|
| 109 |
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S 28.4090 44.6622 85.1429
|
| 110 |
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S 28.4146 44.6317 85.1896
|
| 111 |
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S 28.4231 44.6017 85.2781
|
| 112 |
+
S 28.3479 44.6275 85.3906
|
5nw1_ligand_native_131/MCpath32.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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|
| 75 |
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|
| 76 |
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| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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|
| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 105 |
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| 108 |
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| 109 |
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|
| 110 |
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|
5nw1_ligand_native_131/MCpath33.xyz
ADDED
|
@@ -0,0 +1,143 @@
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|
| 1 |
+
141
|
| 2 |
+
141
|
| 3 |
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|
| 4 |
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| 31 |
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| 32 |
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| 33 |
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| 40 |
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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| 53 |
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| 55 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 74 |
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| 75 |
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| 76 |
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S 28.9715 46.4915 86.3240
|
| 77 |
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S 28.7830 46.5065 86.2683
|
| 78 |
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S 28.6330 46.5917 86.1986
|
| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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|
| 93 |
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S 27.1644 46.3806 86.3248
|
| 94 |
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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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| 106 |
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| 108 |
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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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S 25.9058 46.4668 86.0597
|
| 115 |
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|
| 116 |
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|
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S 25.5231 46.6964 86.2211
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| 119 |
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| 120 |
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|
| 121 |
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S 25.1783 46.3978 86.1828
|
| 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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| 134 |
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| 135 |
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| 137 |
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| 141 |
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| 142 |
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|
| 143 |
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|
5nw1_ligand_native_131/MCpath34.xyz
ADDED
|
@@ -0,0 +1,117 @@
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|
| 1 |
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115
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115
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|
5nw1_ligand_native_131/MCpath35.xyz
ADDED
|
@@ -0,0 +1,84 @@
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| 1 |
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82
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82
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| 56 |
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| 58 |
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| 59 |
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|
| 60 |
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S 29.8934 45.8445 84.3428
|
| 61 |
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S 29.8210 45.7916 84.3070
|
| 62 |
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S 29.7275 45.7505 84.3001
|
| 63 |
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S 29.6371 45.6959 84.3234
|
| 64 |
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S 29.5468 45.5521 84.3663
|
| 65 |
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S 29.3750 45.3713 84.4282
|
| 66 |
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S 29.1465 45.2289 84.4599
|
| 67 |
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S 29.0041 45.0459 84.4946
|
| 68 |
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S 29.0133 44.8811 84.5279
|
| 69 |
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S 29.0227 44.7542 84.4577
|
| 70 |
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S 29.0937 44.6762 84.3748
|
| 71 |
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S 29.2223 44.5589 84.3531
|
| 72 |
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S 29.3128 44.4357 84.3454
|
| 73 |
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S 29.3602 44.3345 84.4357
|
| 74 |
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S 29.3236 44.2492 84.5809
|
| 75 |
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S 29.2403 44.2591 84.6295
|
| 76 |
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S 29.1363 44.3360 84.6744
|
| 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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S 28.9995 44.7644 85.5411
|
| 84 |
+
S 28.9590 44.6843 85.6631
|
5nw1_ligand_native_131/MCpath36.xyz
ADDED
|
@@ -0,0 +1,115 @@
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| 1 |
+
113
|
| 2 |
+
113
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 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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| 114 |
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| 115 |
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|
5nw1_ligand_native_131/MCpath37.xyz
ADDED
|
@@ -0,0 +1,211 @@
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| 1 |
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209
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| 2 |
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| 3 |
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| 4 |
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| 17 |
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| 18 |
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| 20 |
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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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| 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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5nw1_ligand_native_131/MCpath38.xyz
ADDED
|
@@ -0,0 +1,133 @@
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| 1 |
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131
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| 2 |
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131
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| 33 |
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| 69 |
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| 117 |
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S 28.1559 45.9500 88.1108
|
| 118 |
+
S 28.1945 45.8521 88.0674
|
| 119 |
+
S 28.1374 45.8484 88.0437
|
| 120 |
+
S 28.0220 45.9034 88.0088
|
| 121 |
+
S 27.9712 45.8260 87.8989
|
| 122 |
+
S 28.0727 45.7665 87.7919
|
| 123 |
+
S 28.1632 45.8029 87.7799
|
| 124 |
+
S 28.1859 45.9180 87.7351
|
| 125 |
+
S 28.1152 45.9171 87.7065
|
| 126 |
+
S 28.0404 45.8622 87.8053
|
| 127 |
+
S 27.9567 45.7777 87.9546
|
| 128 |
+
S 27.9555 45.6800 88.1102
|
| 129 |
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S 28.0363 45.6262 88.2675
|
| 130 |
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S 28.0335 45.5654 88.4018
|
| 131 |
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S 27.9606 45.5052 88.5428
|
| 132 |
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S 27.9207 45.4400 88.6084
|
| 133 |
+
S 27.9460 45.3277 88.6957
|
5nw1_ligand_native_131/MCpath39.xyz
ADDED
|
@@ -0,0 +1,118 @@
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| 1 |
+
116
|
| 2 |
+
116
|
| 3 |
+
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|
| 4 |
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S 32.1208 45.6518 83.4750
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 32.1634 45.6566 83.7612
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 31.8673 45.6856 83.9216
|
| 14 |
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|
| 15 |
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S 31.8309 45.7297 83.8721
|
| 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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S 31.8500 45.6974 84.0089
|
| 22 |
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S 31.7698 45.7345 84.0514
|
| 23 |
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S 31.6936 45.6706 84.1708
|
| 24 |
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| 25 |
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S 31.6619 45.6152 84.3419
|
| 26 |
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S 31.6978 45.6821 84.3587
|
| 27 |
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S 31.7226 45.7918 84.4437
|
| 28 |
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S 31.7780 45.8036 84.5912
|
| 29 |
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S 31.6751 45.7262 84.6378
|
| 30 |
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S 31.5306 45.6223 84.6327
|
| 31 |
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S 31.4915 45.5424 84.6327
|
| 32 |
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S 31.4756 45.4907 84.6038
|
| 33 |
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S 31.4696 45.4354 84.5068
|
| 34 |
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S 31.4573 45.4084 84.4541
|
| 35 |
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S 31.4429 45.3030 84.4810
|
| 36 |
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S 31.3975 45.3039 84.5288
|
| 37 |
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S 31.3057 45.3665 84.6091
|
| 38 |
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S 31.1736 45.3832 84.5371
|
| 39 |
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S 31.0356 45.3742 84.3969
|
| 40 |
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S 30.9434 45.3749 84.2885
|
| 41 |
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S 30.8823 45.4024 84.2612
|
| 42 |
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S 30.8490 45.5310 84.2807
|
| 43 |
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S 30.7598 45.5488 84.3600
|
| 44 |
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S 30.5883 45.5402 84.4336
|
| 45 |
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S 30.4132 45.4516 84.4720
|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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S 30.2815 45.5972 84.3654
|
| 50 |
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S 30.3439 45.7143 84.2640
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| 51 |
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| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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|
| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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S 29.7219 46.6625 83.9597
|
| 65 |
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S 29.7421 46.6588 83.9947
|
| 66 |
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S 29.6501 46.6326 84.0644
|
| 67 |
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S 29.5501 46.6337 84.1325
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| 68 |
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S 29.4673 46.6970 84.1525
|
| 69 |
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S 29.3353 46.7672 84.1294
|
| 70 |
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S 29.2347 46.6975 84.0538
|
| 71 |
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S 29.1588 46.6296 84.0386
|
| 72 |
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S 29.1053 46.5857 84.1476
|
| 73 |
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S 29.0568 46.5947 84.2297
|
| 74 |
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S 28.9729 46.5926 84.1885
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| 75 |
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S 28.8983 46.6085 84.1623
|
| 76 |
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S 28.8795 46.6102 84.1941
|
| 77 |
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S 28.8297 46.6044 84.1971
|
| 78 |
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S 28.7114 46.5920 84.2292
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| 79 |
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S 28.6037 46.5304 84.3022
|
| 80 |
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S 28.5498 46.5160 84.4338
|
| 81 |
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S 28.5154 46.5245 84.5441
|
| 82 |
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S 28.4399 46.5042 84.5736
|
| 83 |
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S 28.3867 46.5224 84.6069
|
| 84 |
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S 28.3553 46.6159 84.6549
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| 85 |
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S 28.2737 46.6508 84.5350
|
| 86 |
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S 28.3014 46.6546 84.3279
|
| 87 |
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| 88 |
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|
| 89 |
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S 27.8831 46.4991 84.2352
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| 90 |
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S 27.7786 46.4776 84.2111
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| 91 |
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S 27.6933 46.4562 84.2629
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| 92 |
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S 27.5444 46.5101 84.2228
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| 93 |
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S 27.4551 46.5157 84.2097
|
| 94 |
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S 27.3609 46.4112 84.2216
|
| 95 |
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| 96 |
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|
| 97 |
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|
| 98 |
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S 27.1831 46.2894 84.0936
|
| 99 |
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| 100 |
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S 27.2563 46.0783 84.0765
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| 101 |
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S 27.3067 46.1218 84.1884
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| 102 |
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S 27.2860 46.1459 84.2639
|
| 103 |
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S 27.1873 46.1672 84.3344
|
| 104 |
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S 27.0771 46.2174 84.4331
|
| 105 |
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|
| 106 |
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S 26.7536 46.0925 84.6092
|
| 107 |
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|
| 108 |
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|
| 109 |
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S 26.2571 45.8387 84.6717
|
| 110 |
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| 111 |
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| 112 |
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S 26.3266 45.8524 84.5267
|
| 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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|
5nw1_ligand_native_131/MCpath4.xyz
ADDED
|
@@ -0,0 +1,223 @@
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| 1 |
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221
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| 2 |
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221
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| 3 |
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| 4 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 16 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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S 31.6631 45.3324 83.2238
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| 29 |
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S 31.6428 45.2594 83.2614
|
| 30 |
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S 31.7143 45.2646 83.2641
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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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| 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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| 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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S 30.9418 45.8146 84.9317
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| 61 |
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|
| 62 |
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| 63 |
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| 64 |
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| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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|
| 79 |
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| 80 |
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|
| 81 |
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|
| 82 |
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| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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|
| 93 |
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|
| 94 |
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| 95 |
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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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| 109 |
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| 110 |
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| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 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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S 26.0963 46.1463 88.2886
|
| 143 |
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S 26.0537 46.0888 88.3476
|
| 144 |
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S 25.9537 46.2074 88.4811
|
| 145 |
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S 25.7936 46.3422 88.5280
|
| 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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S 25.0690 46.5254 88.4752
|
| 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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| 162 |
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| 163 |
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| 164 |
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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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|
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|
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|
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|
| 180 |
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|
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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S 25.0419 48.2605 91.6907
|
| 189 |
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S 25.0783 48.2196 91.7581
|
| 190 |
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S 25.1088 48.2677 91.8892
|
| 191 |
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S 25.0908 48.4461 92.0912
|
| 192 |
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|
| 193 |
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S 24.8568 48.5429 92.5245
|
| 194 |
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S 24.7343 48.5188 92.6447
|
| 195 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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S 24.7828 48.4469 92.5902
|
| 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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| 210 |
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| 211 |
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| 212 |
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| 213 |
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|
| 214 |
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|
| 215 |
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| 216 |
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| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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| 221 |
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| 222 |
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|
| 223 |
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S 24.4215 47.7487 94.8302
|
5nw1_ligand_native_131/MCpath40.xyz
ADDED
|
@@ -0,0 +1,91 @@
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| 1 |
+
89
|
| 2 |
+
89
|
| 3 |
+
S 32.2758 45.4716 83.4201
|
| 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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S 32.4430 45.7047 83.4586
|
| 12 |
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|
| 13 |
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S 32.2718 45.5800 83.3556
|
| 14 |
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S 32.1310 45.5482 83.4588
|
| 15 |
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S 31.9969 45.4989 83.4752
|
| 16 |
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S 31.8762 45.4414 83.4678
|
| 17 |
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S 31.7123 45.4322 83.4627
|
| 18 |
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S 31.5853 45.4613 83.4329
|
| 19 |
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S 31.6079 45.4129 83.4720
|
| 20 |
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S 31.6332 45.4022 83.5628
|
| 21 |
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S 31.5662 45.4571 83.6380
|
| 22 |
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S 31.3701 45.4532 83.6747
|
| 23 |
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S 31.3352 45.4826 83.6806
|
| 24 |
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S 31.4433 45.5415 83.6794
|
| 25 |
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S 31.6102 45.5919 83.6896
|
| 26 |
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S 31.6850 45.6184 83.7309
|
| 27 |
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S 31.7471 45.8005 83.8473
|
| 28 |
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S 31.8092 45.8498 84.0130
|
| 29 |
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S 31.8132 45.8018 84.1630
|
| 30 |
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S 31.7274 45.7749 84.3275
|
| 31 |
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S 31.5842 45.7076 84.4670
|
| 32 |
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S 31.5068 45.6192 84.5417
|
| 33 |
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S 31.5386 45.5001 84.5460
|
| 34 |
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S 31.6630 45.4400 84.6216
|
| 35 |
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S 31.7430 45.4176 84.6645
|
| 36 |
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S 31.7379 45.4153 84.7417
|
| 37 |
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S 31.6894 45.4194 84.8595
|
| 38 |
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S 31.6330 45.5504 84.9146
|
| 39 |
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S 31.6061 45.6301 84.9865
|
| 40 |
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S 31.6165 45.6125 85.0878
|
| 41 |
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S 31.6876 45.6698 85.2147
|
| 42 |
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S 31.7588 45.7151 85.3119
|
| 43 |
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S 31.8121 45.7211 85.3778
|
| 44 |
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S 31.7860 45.7485 85.4164
|
| 45 |
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S 31.7421 45.6979 85.4624
|
| 46 |
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S 31.7500 45.5784 85.4586
|
| 47 |
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S 31.7799 45.4853 85.5054
|
| 48 |
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S 31.7583 45.3437 85.6257
|
| 49 |
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S 31.6443 45.3255 85.6905
|
| 50 |
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S 31.5801 45.3741 85.7000
|
| 51 |
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S 31.5706 45.3547 85.7219
|
| 52 |
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S 31.4766 45.3543 85.7425
|
| 53 |
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S 31.3706 45.4139 85.7358
|
| 54 |
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S 31.2689 45.5109 85.7059
|
| 55 |
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S 31.1539 45.5222 85.6602
|
| 56 |
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S 31.0380 45.5126 85.5455
|
| 57 |
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S 30.8441 45.4596 85.4867
|
| 58 |
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S 30.6372 45.4183 85.4928
|
| 59 |
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S 30.5182 45.3503 85.4925
|
| 60 |
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S 30.4204 45.2719 85.5494
|
| 61 |
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S 30.3142 45.1740 85.5919
|
| 62 |
+
S 30.1650 45.1270 85.6405
|
| 63 |
+
S 30.0594 45.0820 85.6314
|
| 64 |
+
S 29.9764 45.0910 85.5723
|
| 65 |
+
S 29.9443 45.1701 85.5480
|
| 66 |
+
S 29.9268 45.3298 85.5718
|
| 67 |
+
S 29.8817 45.4481 85.5760
|
| 68 |
+
S 29.8368 45.5467 85.5114
|
| 69 |
+
S 29.7063 45.5889 85.4589
|
| 70 |
+
S 29.5451 45.5779 85.4998
|
| 71 |
+
S 29.4409 45.5856 85.4733
|
| 72 |
+
S 29.2663 45.7203 85.4828
|
| 73 |
+
S 29.1554 45.8525 85.5171
|
| 74 |
+
S 29.1706 45.9481 85.4839
|
| 75 |
+
S 29.1985 46.0000 85.5116
|
| 76 |
+
S 29.2431 45.9850 85.3820
|
| 77 |
+
S 29.3303 45.8607 85.2079
|
| 78 |
+
S 29.2906 45.6742 85.1657
|
| 79 |
+
S 29.2747 45.5015 85.1773
|
| 80 |
+
S 29.2197 45.4400 85.2763
|
| 81 |
+
S 29.1189 45.4540 85.3221
|
| 82 |
+
S 28.9987 45.4505 85.3344
|
| 83 |
+
S 28.8943 45.4731 85.3320
|
| 84 |
+
S 28.7834 45.4454 85.3626
|
| 85 |
+
S 28.6954 45.3512 85.4434
|
| 86 |
+
S 28.6880 45.2342 85.4892
|
| 87 |
+
S 28.6050 45.1128 85.4747
|
| 88 |
+
S 28.4651 45.0088 85.4360
|
| 89 |
+
S 28.4848 44.8515 85.4453
|
| 90 |
+
S 28.4174 44.6309 85.4248
|
| 91 |
+
S 28.3139 44.3926 85.3844
|
5nw1_ligand_native_131/MCpath41.xyz
ADDED
|
@@ -0,0 +1,86 @@
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5nw1_ligand_native_131/MCpath42.xyz
ADDED
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| 218 |
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5nw1_ligand_native_131/MCpath43.xyz
ADDED
|
@@ -0,0 +1,94 @@
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| 1 |
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92
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92
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| 94 |
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5nw1_ligand_native_131/MCpath44.xyz
ADDED
|
@@ -0,0 +1,167 @@
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| 1 |
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165
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| 62 |
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|
| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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|
| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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| 86 |
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| 87 |
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|
| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 96 |
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|
| 97 |
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| 106 |
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| 147 |
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| 148 |
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| 149 |
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|
| 150 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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|
| 166 |
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|
| 167 |
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|
5nw1_ligand_native_131/MCpath45.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
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| 2 |
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75
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| 4 |
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| 5 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
+
S 28.8916 44.9878 86.5412
|
5nw1_ligand_native_131/MCpath46.xyz
ADDED
|
@@ -0,0 +1,184 @@
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| 1 |
+
182
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| 2 |
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182
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| 3 |
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| 4 |
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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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5nw1_ligand_native_131/MCpath47.xyz
ADDED
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| 1 |
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236
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| 163 |
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|
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| 219 |
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| 220 |
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| 230 |
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| 231 |
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| 232 |
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|
| 238 |
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|
5nw1_ligand_native_131/MCpath48.xyz
ADDED
|
@@ -0,0 +1,88 @@
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| 1 |
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86
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86
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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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| 31 |
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|
| 32 |
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|
| 33 |
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| 42 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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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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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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S 30.6623 45.3544 85.9080
|
| 72 |
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|
| 73 |
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S 30.8825 45.4306 86.0019
|
| 74 |
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S 30.9254 45.4471 86.1485
|
| 75 |
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S 30.9173 45.4210 86.3105
|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
5nw1_ligand_native_131/MCpath49.xyz
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
+
63
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| 2 |
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63
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| 4 |
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|
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
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| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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S 31.5194 45.8676 84.4174
|
| 23 |
+
S 31.5715 45.8869 84.4500
|
| 24 |
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S 31.5824 45.8729 84.4039
|
| 25 |
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S 31.5858 45.8072 84.3379
|
| 26 |
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S 31.6352 45.5977 84.3179
|
| 27 |
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S 31.7068 45.4172 84.2212
|
| 28 |
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S 31.7663 45.3530 84.1015
|
| 29 |
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S 31.8427 45.4211 84.1241
|
| 30 |
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S 31.8523 45.5202 84.1885
|
| 31 |
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S 31.7555 45.4954 84.2379
|
| 32 |
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S 31.5929 45.4030 84.2892
|
| 33 |
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S 31.4905 45.3164 84.3223
|
| 34 |
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S 31.4975 45.3042 84.3756
|
| 35 |
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S 31.4841 45.3068 84.4793
|
| 36 |
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S 31.3948 45.2981 84.6286
|
| 37 |
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S 31.3729 45.2556 84.8297
|
| 38 |
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S 31.4574 45.3006 85.0103
|
| 39 |
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S 31.5349 45.3588 85.1320
|
| 40 |
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S 31.5693 45.4111 85.2399
|
| 41 |
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S 31.5932 45.4264 85.4130
|
| 42 |
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S 31.5085 45.4434 85.6902
|
| 43 |
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S 31.4212 45.4459 85.9424
|
| 44 |
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S 31.3371 45.4423 86.0420
|
| 45 |
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S 31.3423 45.4372 86.2109
|
| 46 |
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S 31.3938 45.4684 86.3979
|
| 47 |
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S 31.4579 45.4664 86.5091
|
| 48 |
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|
| 49 |
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S 31.3526 45.4115 86.4495
|
| 50 |
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S 31.3852 45.4388 86.4656
|
| 51 |
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|
| 52 |
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S 31.3791 45.3196 86.4858
|
| 53 |
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S 31.3339 45.2605 86.5197
|
| 54 |
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S 31.3432 45.2196 86.5963
|
| 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 |
+
S 30.3382 45.0449 87.1717
|
5nw1_ligand_native_131/MCpath5.xyz
ADDED
|
@@ -0,0 +1,114 @@
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|
| 1 |
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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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| 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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| 48 |
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| 49 |
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| 50 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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S 30.7547 45.3039 85.8865
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| 66 |
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S 30.7983 45.2465 85.8475
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| 67 |
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S 30.9475 45.1538 85.8642
|
| 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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S 30.7434 45.2352 86.0796
|
| 73 |
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|
| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 112 |
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| 113 |
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|
| 114 |
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|
5nw1_ligand_native_131/MCpath50.xyz
ADDED
|
@@ -0,0 +1,195 @@
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| 1 |
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193
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| 2 |
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193
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| 13 |
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| 14 |
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| 15 |
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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 31.5032 45.3979 83.7642
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| 28 |
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S 31.4183 45.4308 83.9571
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| 29 |
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S 31.4084 45.4597 84.1467
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| 30 |
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S 31.4992 45.5451 84.3017
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| 31 |
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S 31.5938 45.5994 84.5255
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| 32 |
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S 31.7105 45.5489 84.7964
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| 33 |
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S 31.7762 45.6270 84.9232
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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 31.5753 45.4358 84.5025
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| 39 |
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S 31.5649 45.3691 84.4426
|
| 40 |
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S 31.5972 45.3467 84.4417
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| 41 |
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S 31.6415 45.2727 84.4944
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| 42 |
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S 31.7019 45.2623 84.5893
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| 43 |
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S 31.6656 45.2967 84.6964
|
| 44 |
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S 31.6253 45.3372 84.7040
|
| 45 |
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S 31.5643 45.3378 84.6011
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| 46 |
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S 31.5528 45.4648 84.5536
|
| 47 |
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S 31.5328 45.5444 84.5698
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| 48 |
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5nw1_ligand_native_131/MCpath6.xyz
ADDED
|
@@ -0,0 +1,155 @@
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| 1 |
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153
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| 2 |
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| 27 |
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| 28 |
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| 32 |
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| 33 |
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| 42 |
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| 48 |
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| 68 |
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| 69 |
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| 81 |
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|
| 114 |
+
S 27.3577 46.7188 86.2858
|
| 115 |
+
S 27.2741 46.6829 86.2573
|
| 116 |
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S 27.1873 46.6393 86.2026
|
| 117 |
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S 27.1159 46.7030 86.1844
|
| 118 |
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|
| 119 |
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|
| 120 |
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S 27.0321 46.7441 85.9726
|
| 121 |
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S 26.8856 46.7110 85.9955
|
| 122 |
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|
| 123 |
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S 26.6715 46.5997 86.1320
|
| 124 |
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S 26.5607 46.5135 86.2919
|
| 125 |
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S 26.3411 46.3644 86.4872
|
| 126 |
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S 26.1231 46.2485 86.6542
|
| 127 |
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S 25.9967 46.1753 86.7526
|
| 128 |
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S 26.0049 46.1599 86.8186
|
| 129 |
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S 25.9704 46.2045 86.8510
|
| 130 |
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S 25.9427 46.2976 86.8857
|
| 131 |
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S 25.9270 46.4848 86.9652
|
| 132 |
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S 25.8646 46.6331 87.0115
|
| 133 |
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S 25.7793 46.6134 87.0685
|
| 134 |
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S 25.7409 46.5676 87.1253
|
| 135 |
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S 25.6650 46.5200 87.2073
|
| 136 |
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S 25.5463 46.5352 87.3375
|
| 137 |
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S 25.4842 46.6031 87.5090
|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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S 25.0999 46.7095 87.7360
|
| 144 |
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S 25.1040 46.8107 87.7358
|
| 145 |
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S 25.1834 46.7965 87.6452
|
| 146 |
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S 25.2342 46.7589 87.6144
|
| 147 |
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S 25.1581 46.7004 87.6423
|
| 148 |
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|
| 149 |
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S 24.8621 46.7123 87.8852
|
| 150 |
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|
| 151 |
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|
| 152 |
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|
| 153 |
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S 24.4306 46.5978 88.3989
|
| 154 |
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S 24.3148 46.5482 88.5478
|
| 155 |
+
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|
5nw1_ligand_native_131/MCpath7.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
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90
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| 2 |
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90
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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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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S 29.5771 45.1919 87.2224
|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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S 28.9022 45.4409 87.8060
|
| 75 |
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S 28.7707 45.4365 87.8518
|
| 76 |
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S 28.7215 45.4856 87.8598
|
| 77 |
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S 28.6995 45.4835 87.9226
|
| 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 28.4322 45.2985 88.2738
|
| 83 |
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S 28.3744 45.3477 88.3317
|
| 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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S 27.5071 45.3849 88.5708
|
| 92 |
+
S 27.3468 45.4165 88.5821
|
5nw1_ligand_native_131/MCpath8.xyz
ADDED
|
@@ -0,0 +1,117 @@
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| 1 |
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115
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| 2 |
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115
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| 10 |
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| 105 |
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| 106 |
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| 107 |
+
S 26.6195 45.4811 85.9534
|
| 108 |
+
S 26.4911 45.4344 85.9034
|
| 109 |
+
S 26.4590 45.3829 85.9109
|
| 110 |
+
S 26.3994 45.3801 86.0013
|
| 111 |
+
S 26.3387 45.3422 86.0303
|
| 112 |
+
S 26.3162 45.2885 85.9803
|
| 113 |
+
S 26.2791 45.2660 85.9329
|
| 114 |
+
S 26.2003 45.1858 85.9167
|
| 115 |
+
S 26.1570 45.1315 85.8972
|
| 116 |
+
S 26.1042 45.1374 85.9133
|
| 117 |
+
S 26.0013 45.0573 85.9035
|