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- .gitattributes +50 -0
- 1zvq_ligand_native_201/MCpath1.xyz +872 -0
- 1zvq_ligand_native_201/MCpath10.xyz +499 -0
- 1zvq_ligand_native_201/MCpath11.xyz +277 -0
- 1zvq_ligand_native_201/MCpath12.xyz +428 -0
- 1zvq_ligand_native_201/MCpath13.xyz +339 -0
- 1zvq_ligand_native_201/MCpath14.xyz +357 -0
- 1zvq_ligand_native_201/MCpath15.xyz +443 -0
- 1zvq_ligand_native_201/MCpath16.xyz +182 -0
- 1zvq_ligand_native_201/MCpath17.xyz +322 -0
- 1zvq_ligand_native_201/MCpath18.xyz +486 -0
- 1zvq_ligand_native_201/MCpath19.xyz +479 -0
- 1zvq_ligand_native_201/MCpath2.xyz +478 -0
- 1zvq_ligand_native_201/MCpath20.xyz +622 -0
- 1zvq_ligand_native_201/MCpath21.xyz +442 -0
- 1zvq_ligand_native_201/MCpath22.xyz +166 -0
- 1zvq_ligand_native_201/MCpath23.xyz +495 -0
- 1zvq_ligand_native_201/MCpath24.xyz +302 -0
- 1zvq_ligand_native_201/MCpath25.xyz +351 -0
- 1zvq_ligand_native_201/MCpath26.xyz +457 -0
- 1zvq_ligand_native_201/MCpath27.xyz +306 -0
- 1zvq_ligand_native_201/MCpath28.xyz +240 -0
- 1zvq_ligand_native_201/MCpath29.xyz +630 -0
- 1zvq_ligand_native_201/MCpath3.xyz +393 -0
- 1zvq_ligand_native_201/MCpath30.xyz +478 -0
- 1zvq_ligand_native_201/MCpath31.xyz +221 -0
- 1zvq_ligand_native_201/MCpath32.xyz +411 -0
- 1zvq_ligand_native_201/MCpath33.xyz +227 -0
- 1zvq_ligand_native_201/MCpath34.xyz +366 -0
- 1zvq_ligand_native_201/MCpath35.xyz +407 -0
- 1zvq_ligand_native_201/MCpath36.xyz +354 -0
- 1zvq_ligand_native_201/MCpath37.xyz +165 -0
- 1zvq_ligand_native_201/MCpath38.xyz +188 -0
- 1zvq_ligand_native_201/MCpath39.xyz +487 -0
- 1zvq_ligand_native_201/MCpath4.xyz +222 -0
- 1zvq_ligand_native_201/MCpath40.xyz +307 -0
- 1zvq_ligand_native_201/MCpath41.xyz +374 -0
- 1zvq_ligand_native_201/MCpath42.xyz +413 -0
- 1zvq_ligand_native_201/MCpath43.xyz +452 -0
- 1zvq_ligand_native_201/MCpath44.xyz +213 -0
- 1zvq_ligand_native_201/MCpath45.xyz +570 -0
- 1zvq_ligand_native_201/MCpath46.xyz +246 -0
- 1zvq_ligand_native_201/MCpath47.xyz +184 -0
- 1zvq_ligand_native_201/MCpath48.xyz +241 -0
- 1zvq_ligand_native_201/MCpath49.xyz +302 -0
- 1zvq_ligand_native_201/MCpath5.xyz +302 -0
- 1zvq_ligand_native_201/MCpath50.xyz +324 -0
- 1zvq_ligand_native_201/MCpath6.xyz +257 -0
- 1zvq_ligand_native_201/MCpath7.xyz +478 -0
- 1zvq_ligand_native_201/MCpath8.xyz +404 -0
.gitattributes
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5v3h_ligand_native_745/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1zvq_ligand_native_201/MCpath1.xyz
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| 1 |
+
870
|
| 2 |
+
870
|
| 3 |
+
S 34.2029 36.6947 40.4307
|
| 4 |
+
S 34.2257 36.6365 40.4131
|
| 5 |
+
S 34.2305 36.5904 40.4229
|
| 6 |
+
S 34.2293 36.6141 40.3786
|
| 7 |
+
S 34.2669 36.6261 40.3181
|
| 8 |
+
S 34.2154 36.5848 40.3270
|
| 9 |
+
S 34.2673 36.5569 40.3848
|
| 10 |
+
S 34.3649 36.5288 40.5056
|
| 11 |
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S 34.3958 36.5798 40.5218
|
| 12 |
+
S 34.4044 36.7019 40.4599
|
| 13 |
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S 34.4197 36.7382 40.3827
|
| 14 |
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S 34.4207 36.7355 40.3861
|
| 15 |
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S 34.3967 36.7945 40.3644
|
| 16 |
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S 34.4542 36.8633 40.3845
|
| 17 |
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S 34.4590 36.8940 40.4278
|
| 18 |
+
S 34.4874 36.8693 40.3423
|
| 19 |
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S 34.5025 36.7221 40.3295
|
| 20 |
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S 34.4898 36.6449 40.3797
|
| 21 |
+
S 34.4508 36.6209 40.3850
|
| 22 |
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S 34.4637 36.6145 40.3596
|
| 23 |
+
S 34.4386 36.6416 40.3063
|
| 24 |
+
S 34.3412 36.6167 40.2292
|
| 25 |
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S 34.3342 36.6289 40.2301
|
| 26 |
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S 34.4025 36.6155 40.2024
|
| 27 |
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S 34.4159 36.5766 40.2044
|
| 28 |
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S 34.3757 36.5973 40.3046
|
| 29 |
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S 34.4481 36.6452 40.4688
|
| 30 |
+
S 34.4974 36.7157 40.5787
|
| 31 |
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S 34.3937 36.7567 40.5945
|
| 32 |
+
S 34.4138 36.7144 40.6140
|
| 33 |
+
S 34.4189 36.6557 40.6137
|
| 34 |
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S 34.5120 36.6355 40.5257
|
| 35 |
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S 34.4570 36.5756 40.4708
|
| 36 |
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S 34.4225 36.5972 40.4703
|
| 37 |
+
S 34.5041 36.5664 40.4154
|
| 38 |
+
S 34.4713 36.5525 40.3887
|
| 39 |
+
S 34.5004 36.5323 40.4316
|
| 40 |
+
S 34.4937 36.5376 40.4195
|
| 41 |
+
S 34.5391 36.5565 40.4151
|
| 42 |
+
S 34.5763 36.5992 40.4604
|
| 43 |
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S 34.6953 36.5800 40.4819
|
| 44 |
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S 34.7719 36.6124 40.4600
|
| 45 |
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S 34.7251 36.6975 40.5017
|
| 46 |
+
S 34.6742 36.6073 40.5363
|
| 47 |
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S 34.6474 36.4835 40.5912
|
| 48 |
+
S 34.5674 36.5373 40.5788
|
| 49 |
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S 34.5273 36.6150 40.5841
|
| 50 |
+
S 34.4732 36.6976 40.5067
|
| 51 |
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S 34.4957 36.6997 40.4903
|
| 52 |
+
S 34.4951 36.7467 40.6033
|
| 53 |
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S 34.4810 36.7644 40.6108
|
| 54 |
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S 34.4263 36.7030 40.5588
|
| 55 |
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S 34.3924 36.6651 40.5828
|
| 56 |
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S 34.4393 36.5694 40.6007
|
| 57 |
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S 34.4372 36.4729 40.6495
|
| 58 |
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S 34.4222 36.5134 40.7276
|
| 59 |
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S 34.4145 36.5910 40.6451
|
| 60 |
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S 34.3931 36.6211 40.5820
|
| 61 |
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S 34.4308 36.6140 40.5433
|
| 62 |
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S 34.4349 36.6566 40.5341
|
| 63 |
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S 34.4308 36.6937 40.6022
|
| 64 |
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S 34.4034 36.5987 40.5180
|
| 65 |
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S 34.3575 36.6148 40.4161
|
| 66 |
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S 34.4349 36.5786 40.3651
|
| 67 |
+
S 34.4207 36.4851 40.3514
|
| 68 |
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S 34.5130 36.4071 40.4252
|
| 69 |
+
S 34.6112 36.4041 40.4774
|
| 70 |
+
S 34.7356 36.4688 40.4571
|
| 71 |
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S 34.7720 36.4496 40.4258
|
| 72 |
+
S 34.9313 36.4425 40.3146
|
| 73 |
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S 34.9049 36.4851 40.1757
|
| 74 |
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S 34.8706 36.5214 40.1722
|
| 75 |
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S 34.7535 36.6001 40.2718
|
| 76 |
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S 34.6829 36.6350 40.3006
|
| 77 |
+
S 34.6313 36.5906 40.3381
|
| 78 |
+
S 34.6006 36.6235 40.4423
|
| 79 |
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S 34.4717 36.5760 40.4824
|
| 80 |
+
S 34.4145 36.5564 40.5356
|
| 81 |
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S 34.3739 36.4935 40.6034
|
| 82 |
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S 34.4445 36.4692 40.6294
|
| 83 |
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S 34.4935 36.4669 40.7289
|
| 84 |
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S 34.4287 36.4270 40.8203
|
| 85 |
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S 34.3809 36.4597 40.7864
|
| 86 |
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S 34.2938 36.5159 40.6364
|
| 87 |
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S 34.2432 36.4442 40.4855
|
| 88 |
+
S 34.2100 36.3766 40.2715
|
| 89 |
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S 34.2314 36.2997 40.1899
|
| 90 |
+
S 34.2058 36.1954 40.1951
|
| 91 |
+
S 34.2212 36.1847 40.1171
|
| 92 |
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S 34.3251 36.2465 40.0875
|
| 93 |
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S 34.3697 36.3232 40.1473
|
| 94 |
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S 34.4184 36.3349 40.1481
|
| 95 |
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S 34.5367 36.3497 40.1539
|
| 96 |
+
S 34.4768 36.3720 40.2022
|
| 97 |
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S 34.4054 36.5658 40.2536
|
| 98 |
+
S 34.2880 36.7040 40.3336
|
| 99 |
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S 34.2573 36.7409 40.2694
|
| 100 |
+
S 34.3023 36.6158 40.1796
|
| 101 |
+
S 34.4322 36.4666 40.1719
|
| 102 |
+
S 34.4060 36.4863 40.3328
|
| 103 |
+
S 34.3699 36.5303 40.5348
|
| 104 |
+
S 34.4384 36.5204 40.6462
|
| 105 |
+
S 34.5394 36.3854 40.7745
|
| 106 |
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S 34.5665 36.4424 40.9522
|
| 107 |
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S 34.6654 36.4742 40.9940
|
| 108 |
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S 34.6560 36.5209 40.8931
|
| 109 |
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S 34.6576 36.4425 40.7754
|
| 110 |
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S 34.5915 36.4278 40.7517
|
| 111 |
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S 34.4388 36.3964 40.7142
|
| 112 |
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S 34.3587 36.4307 40.7104
|
| 113 |
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S 34.4149 36.3490 40.7733
|
| 114 |
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S 34.3544 36.4050 40.7444
|
| 115 |
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S 34.3720 36.4271 40.7109
|
| 116 |
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S 34.3752 36.4213 40.8344
|
| 117 |
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S 34.5149 36.3295 40.8600
|
| 118 |
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S 34.5184 36.2239 40.8286
|
| 119 |
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S 34.4804 36.2171 40.8334
|
| 120 |
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S 34.4370 36.2938 40.9444
|
| 121 |
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S 34.4041 36.3063 40.9413
|
| 122 |
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S 34.4603 36.3508 40.8386
|
| 123 |
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S 34.4532 36.3786 40.7567
|
| 124 |
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S 34.4237 36.3988 40.7675
|
| 125 |
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S 34.3858 36.3561 40.8287
|
| 126 |
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S 34.4165 36.4225 40.7424
|
| 127 |
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S 34.4064 36.4690 40.7078
|
| 128 |
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S 34.4863 36.4301 40.6736
|
| 129 |
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S 34.5087 36.4309 40.6051
|
| 130 |
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S 34.4743 36.4697 40.4571
|
| 131 |
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S 34.5900 36.5172 40.3774
|
| 132 |
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S 34.6504 36.5666 40.3198
|
| 133 |
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S 34.7029 36.6257 40.1872
|
| 134 |
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S 34.7542 36.6185 40.1840
|
| 135 |
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S 34.7039 36.5681 40.2618
|
| 136 |
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S 34.6307 36.5317 40.3090
|
| 137 |
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S 34.6012 36.5152 40.3883
|
| 138 |
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S 34.5710 36.6120 40.4234
|
| 139 |
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S 34.5650 36.6770 40.3925
|
| 140 |
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S 34.5616 36.6694 40.4054
|
| 141 |
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S 34.4881 36.6235 40.4400
|
| 142 |
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S 34.4600 36.6085 40.4080
|
| 143 |
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S 34.4557 36.6186 40.3422
|
| 144 |
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S 34.4225 36.6587 40.3316
|
| 145 |
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S 34.4311 36.6813 40.3350
|
| 146 |
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S 34.4117 36.6705 40.3773
|
| 147 |
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S 34.4626 36.6801 40.5724
|
| 148 |
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S 34.5079 36.6683 40.6916
|
| 149 |
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S 34.5840 36.6626 40.6391
|
| 150 |
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S 34.5267 36.5814 40.5919
|
| 151 |
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S 34.4225 36.4751 40.5187
|
| 152 |
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S 34.2684 36.3967 40.4972
|
| 153 |
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S 34.2606 36.3830 40.4823
|
| 154 |
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S 34.3016 36.4174 40.4682
|
| 155 |
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S 34.4051 36.4419 40.5358
|
| 156 |
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S 34.4822 36.5123 40.5536
|
| 157 |
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S 34.5934 36.6043 40.4878
|
| 158 |
+
S 34.6160 36.6842 40.4317
|
| 159 |
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1zvq_ligand_native_201/MCpath10.xyz
ADDED
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@@ -0,0 +1,499 @@
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| 1 |
+
497
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| 2 |
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497
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| 3 |
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| 4 |
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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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S 34.4167 36.5736 40.4512
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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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| 47 |
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| 48 |
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1zvq_ligand_native_201/MCpath11.xyz
ADDED
|
@@ -0,0 +1,277 @@
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| 1 |
+
275
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| 2 |
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275
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| 3 |
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| 4 |
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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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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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S 31.2241 35.4519 41.5039
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| 78 |
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S 31.2034 35.3889 41.5058
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| 79 |
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| 80 |
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S 31.1883 35.3735 41.4682
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| 81 |
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| 82 |
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| 274 |
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| 277 |
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|
1zvq_ligand_native_201/MCpath12.xyz
ADDED
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| 1 |
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426
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426
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1zvq_ligand_native_201/MCpath13.xyz
ADDED
|
@@ -0,0 +1,339 @@
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| 1 |
+
337
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| 2 |
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337
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| 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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|
| 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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| 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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|
1zvq_ligand_native_201/MCpath14.xyz
ADDED
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| 1 |
+
355
|
| 2 |
+
355
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| 3 |
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| 4 |
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| 19 |
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| 21 |
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| 23 |
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| 24 |
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| 27 |
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S 34.5718 36.5794 40.6004
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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| 38 |
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| 39 |
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S 34.2947 36.6520 40.3972
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| 40 |
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| 41 |
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| 42 |
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| 44 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 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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| 66 |
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S 32.5910 35.3355 40.5066
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| 67 |
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S 32.4643 35.2621 40.4400
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 32.3494 34.7836 40.8140
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| 74 |
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| 75 |
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| 76 |
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S 32.4116 34.2340 40.8996
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| 77 |
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S 32.4209 34.2118 40.9219
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| 78 |
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S 32.3870 34.1070 40.8652
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| 79 |
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| 80 |
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S 32.5293 34.0143 40.8942
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| 81 |
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S 32.5990 34.1496 40.8179
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| 82 |
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S 32.6510 34.2478 40.7634
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| 83 |
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S 32.6459 34.3599 40.6869
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| 84 |
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S 32.6148 34.4214 40.6584
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| 86 |
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S 32.6271 34.4287 40.7398
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| 87 |
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S 32.5458 34.4429 40.7359
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| 88 |
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S 32.3772 34.5034 40.7221
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| 89 |
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S 32.3990 34.5173 40.7208
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| 90 |
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S 32.4691 34.4382 40.7054
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| 91 |
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S 32.4546 34.3345 40.7487
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| 92 |
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S 32.5201 34.1463 40.7577
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| 93 |
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S 32.5940 33.9884 40.7722
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| 94 |
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S 32.6203 33.7969 40.7810
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| 95 |
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S 32.5703 33.6856 40.8509
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| 96 |
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S 32.5266 33.6797 40.8813
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| 97 |
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S 32.5280 33.6307 40.9046
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| 98 |
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S 32.5314 33.5736 40.8268
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| 99 |
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S 32.5733 33.5973 40.7608
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| 100 |
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S 32.5684 33.6728 40.7288
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| 101 |
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S 32.6429 33.5532 40.6680
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| 102 |
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S 32.5155 33.4372 40.5449
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| 103 |
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S 32.3931 33.3747 40.5620
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| 104 |
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S 32.4480 33.2869 40.6780
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| 105 |
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S 32.6026 33.2197 40.8135
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| 106 |
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S 32.5754 33.2083 40.8965
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| 107 |
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S 32.5418 33.1669 41.0221
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| 108 |
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S 32.4660 33.1656 41.2366
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| 109 |
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S 32.5286 33.2131 41.5264
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| 110 |
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S 32.6166 33.1572 41.8233
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| 111 |
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S 32.6173 33.0413 41.9559
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| 112 |
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S 32.6192 32.9092 42.0254
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| 113 |
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S 32.7018 32.8633 42.0163
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| 114 |
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S 32.7795 32.8011 41.9020
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| 115 |
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S 32.7871 32.7289 41.9080
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| 116 |
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S 32.7412 32.6451 41.9081
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| 117 |
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S 32.6445 32.5960 41.8736
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| 118 |
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S 32.6707 32.5154 41.8640
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| 119 |
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S 32.6987 32.4074 41.9546
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| 120 |
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S 32.6665 32.3063 42.1238
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S 32.5668 32.3778 42.1863
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S 32.4347 32.4679 42.1151
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 128 |
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| 129 |
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| 140 |
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| 154 |
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| 156 |
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| 157 |
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| 168 |
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| 186 |
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| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 199 |
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| 200 |
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| 203 |
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S 31.5180 34.2284 43.6769
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| 205 |
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S 31.5343 34.2086 43.6541
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| 206 |
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S 31.5853 34.0906 43.6669
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| 207 |
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S 31.6688 33.8719 43.7231
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| 208 |
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S 31.6702 33.7341 43.7425
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| 209 |
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S 31.6598 33.6310 43.8280
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| 210 |
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S 31.6543 33.5555 43.8656
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| 211 |
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S 31.6510 33.5024 43.8995
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| 212 |
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S 31.6754 33.4624 43.9786
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| 213 |
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S 31.7933 33.4570 44.1403
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| 214 |
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S 31.7762 33.3605 44.3557
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| 215 |
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S 31.6801 33.2024 44.5971
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| 216 |
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S 31.6408 33.0530 44.7659
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| 217 |
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S 31.6134 32.8617 44.9537
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| 218 |
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S 31.5903 32.7550 45.0319
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| 219 |
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S 31.5724 32.7330 44.9961
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| 220 |
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S 31.5038 32.7381 45.0035
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| 221 |
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| 222 |
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| 223 |
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| 224 |
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| 225 |
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| 227 |
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| 229 |
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|
1zvq_ligand_native_201/MCpath15.xyz
ADDED
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| 1 |
+
441
|
| 2 |
+
441
|
| 3 |
+
S 33.9583 36.6400 40.4343
|
| 4 |
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| 5 |
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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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S 33.4739 36.2282 40.3735
|
| 16 |
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|
| 17 |
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S 33.5546 36.2146 40.4092
|
| 18 |
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S 33.5503 36.2732 40.4058
|
| 19 |
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S 33.4883 36.3064 40.4273
|
| 20 |
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S 33.4747 36.3276 40.4355
|
| 21 |
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S 33.4457 36.4715 40.3696
|
| 22 |
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S 33.5641 36.5877 40.3162
|
| 23 |
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S 33.5962 36.7115 40.2918
|
| 24 |
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1zvq_ligand_native_201/MCpath16.xyz
ADDED
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1zvq_ligand_native_201/MCpath17.xyz
ADDED
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@@ -0,0 +1,322 @@
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1zvq_ligand_native_201/MCpath18.xyz
ADDED
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484
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|
1zvq_ligand_native_201/MCpath19.xyz
ADDED
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| 1 |
+
477
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| 2 |
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477
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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|
1zvq_ligand_native_201/MCpath2.xyz
ADDED
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| 1 |
+
476
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| 2 |
+
476
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| 3 |
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| 4 |
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| 33 |
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|
1zvq_ligand_native_201/MCpath20.xyz
ADDED
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| 1 |
+
620
|
| 2 |
+
620
|
| 3 |
+
S 34.3884 36.5821 40.2860
|
| 4 |
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S 34.4141 36.5874 40.3409
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| 5 |
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S 34.5018 36.5974 40.3249
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| 6 |
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S 34.4526 36.6631 40.3643
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| 7 |
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S 34.4045 36.6356 40.3663
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| 8 |
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S 34.4405 36.5717 40.3785
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| 9 |
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S 34.4504 36.5867 40.3618
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| 10 |
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S 34.4037 36.6165 40.3576
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| 11 |
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S 34.3220 36.6460 40.3472
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| 12 |
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S 34.2620 36.6882 40.3372
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| 13 |
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S 34.1728 36.6466 40.3864
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| 14 |
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S 34.2225 36.6457 40.5392
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| 15 |
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| 16 |
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S 34.3586 36.6363 40.6381
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| 17 |
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S 34.3597 36.6233 40.4921
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| 18 |
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S 34.3626 36.6242 40.4472
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| 19 |
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S 34.3254 36.5727 40.3441
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| 20 |
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S 34.3780 36.4849 40.2552
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| 21 |
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S 34.3588 36.6359 40.2116
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| 22 |
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S 34.3443 36.7171 40.2395
|
| 23 |
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S 34.3647 36.7139 40.2215
|
| 24 |
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S 34.4674 36.7613 40.3383
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| 25 |
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S 34.4947 36.7021 40.4529
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| 26 |
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S 34.4509 36.5780 40.4905
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| 27 |
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S 34.4876 36.5228 40.6000
|
| 28 |
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S 34.5011 36.4749 40.5580
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| 29 |
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S 34.5032 36.4271 40.5020
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| 30 |
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S 34.5237 36.5152 40.5066
|
| 31 |
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S 34.4393 36.5911 40.5587
|
| 32 |
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S 34.3604 36.4522 40.5536
|
| 33 |
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S 34.3703 36.3603 40.4589
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| 34 |
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S 34.4374 36.3436 40.3448
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| 35 |
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| 36 |
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S 34.3595 36.3486 40.1294
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| 37 |
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S 34.3807 36.3705 40.1424
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| 38 |
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S 34.4456 36.4389 40.2428
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| 39 |
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S 34.4818 36.5373 40.3893
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| 40 |
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S 34.5331 36.6713 40.4411
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| 41 |
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S 34.6850 36.7579 40.3871
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| 42 |
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S 34.7852 36.7211 40.3030
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| 43 |
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S 34.8129 36.5753 40.2648
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| 44 |
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| 45 |
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| 46 |
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S 34.5180 36.5195 40.0504
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| 47 |
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S 34.6011 36.4701 40.0487
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| 48 |
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S 34.5860 36.4720 40.1211
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| 49 |
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S 34.5721 36.4869 40.2227
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| 50 |
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S 34.5920 36.4497 40.2824
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| 51 |
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S 34.6153 36.4134 40.3146
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| 52 |
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S 34.6174 36.4596 40.3069
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| 53 |
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S 34.6148 36.5061 40.2465
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| 54 |
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S 34.7187 36.6062 40.2717
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| 55 |
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S 34.7624 36.6159 40.2721
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| 56 |
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S 34.8144 36.6522 40.2418
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| 57 |
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S 34.8494 36.7330 40.1796
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| 58 |
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| 59 |
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S 34.8155 36.8550 40.2241
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| 60 |
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S 34.6866 36.7281 40.3325
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| 61 |
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S 34.6121 36.6488 40.4939
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| 62 |
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S 34.5466 36.6043 40.6254
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| 63 |
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S 34.4132 36.5176 40.7117
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| 64 |
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S 34.3071 36.4716 40.7765
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| 65 |
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S 34.3401 36.4502 40.7961
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| 66 |
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S 34.4142 36.4292 40.8122
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| 67 |
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S 34.3506 36.4442 40.7916
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| 68 |
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S 34.2985 36.4355 40.6685
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| 69 |
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S 34.3096 36.4149 40.6055
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| 70 |
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S 34.3260 36.4833 40.5667
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| 71 |
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S 34.3592 36.5744 40.4419
|
| 72 |
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S 34.4535 36.5713 40.3797
|
| 73 |
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S 34.4964 36.5369 40.5510
|
| 74 |
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S 34.5686 36.5395 40.6895
|
| 75 |
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S 34.5961 36.5924 40.8329
|
| 76 |
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S 34.6565 36.5695 40.8343
|
| 77 |
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S 34.6503 36.6166 40.7056
|
| 78 |
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S 34.5322 36.6716 40.7522
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| 79 |
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S 34.4198 36.6606 40.8264
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| 80 |
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S 34.3430 36.6786 40.8453
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| 81 |
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S 34.4017 36.7450 40.8917
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| 82 |
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S 34.5105 36.6622 40.8974
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| 83 |
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S 34.5658 36.6572 40.8522
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| 84 |
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S 34.5304 36.5422 40.7864
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| 85 |
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S 34.5255 36.5118 40.7472
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| 86 |
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S 34.5204 36.5425 40.7098
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| 87 |
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S 34.4037 36.6197 40.6895
|
| 88 |
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S 34.3584 36.5788 40.6249
|
| 89 |
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S 34.4328 36.5453 40.5441
|
| 90 |
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S 34.5905 36.5203 40.5854
|
| 91 |
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S 34.5407 36.5958 40.5346
|
| 92 |
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S 34.4114 36.6926 40.4666
|
| 93 |
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S 34.3931 36.6477 40.5145
|
| 94 |
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S 34.3336 36.6136 40.5579
|
| 95 |
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S 34.3438 36.5261 40.5720
|
| 96 |
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S 34.3669 36.4319 40.4571
|
| 97 |
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S 34.4233 36.4635 40.3757
|
| 98 |
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S 34.4667 36.4185 40.3594
|
| 99 |
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S 34.5260 36.3007 40.4719
|
| 100 |
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S 34.4412 36.2533 40.5433
|
| 101 |
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S 34.3001 36.2760 40.6408
|
| 102 |
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S 34.2870 36.3116 40.6750
|
| 103 |
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S 34.4696 36.3013 40.6080
|
| 104 |
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S 34.4562 36.3617 40.6409
|
| 105 |
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S 34.5212 36.4272 40.7360
|
| 106 |
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S 34.5176 36.5407 40.7311
|
| 107 |
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S 34.5533 36.5277 40.7249
|
| 108 |
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S 34.4712 36.5472 40.7202
|
| 109 |
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S 34.3098 36.5188 40.6459
|
| 110 |
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S 34.2632 36.5139 40.5154
|
| 111 |
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S 34.3283 36.4496 40.3980
|
| 112 |
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S 34.4126 36.3682 40.3607
|
| 113 |
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S 34.4549 36.3035 40.2856
|
| 114 |
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S 34.5255 36.3013 40.2603
|
| 115 |
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S 34.6054 36.3726 40.1736
|
| 116 |
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S 34.5563 36.4674 40.1245
|
| 117 |
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S 34.5934 36.5576 40.1583
|
| 118 |
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S 34.6700 36.6047 40.0906
|
| 119 |
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S 34.8071 36.5124 39.9982
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| 120 |
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S 34.8453 36.3910 39.4520
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| 121 |
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S 34.6770 36.4323 38.8258
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| 122 |
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S 34.5693 36.3584 38.4831
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| 123 |
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S 34.4252 36.2600 38.1946
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| 124 |
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S 34.3051 36.1398 38.0359
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| 125 |
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S 34.2569 36.2328 38.1172
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| 126 |
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S 34.2634 36.3496 38.0581
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| 127 |
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S 34.4736 36.4240 38.0893
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| 128 |
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S 34.5046 36.4412 38.1212
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| 129 |
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S 34.4286 36.3618 38.0680
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| 130 |
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S 34.4213 36.2991 38.0699
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| 131 |
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S 34.5495 36.2434 38.0926
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| 132 |
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S 34.6186 36.2665 38.0651
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| 133 |
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S 34.6273 36.2867 38.0835
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| 134 |
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S 34.5278 36.3311 38.0744
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| 135 |
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S 34.4327 36.3957 38.0742
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| 136 |
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S 34.4284 36.4065 38.0744
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| 137 |
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S 34.4681 36.5380 38.1006
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| 138 |
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S 34.5109 36.7059 38.1504
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| 139 |
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S 34.6191 36.7822 38.2720
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| 140 |
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S 34.5945 36.8077 38.2390
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| 141 |
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S 34.6147 36.6632 37.9866
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| 142 |
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S 34.6292 36.5280 37.8772
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| 143 |
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S 34.6266 36.4713 38.0360
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| 144 |
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S 34.6387 36.4798 38.1933
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| 145 |
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S 34.6334 36.4269 38.2154
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| 146 |
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S 34.6376 36.5085 38.0382
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| 147 |
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S 34.6092 36.5219 37.9614
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| 148 |
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S 34.5383 36.6040 37.9281
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| 149 |
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S 34.6641 36.6597 37.9701
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| 150 |
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S 34.7632 36.7146 38.0870
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| 151 |
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S 34.8640 36.7660 38.1483
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| 152 |
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S 34.9557 36.8320 38.0517
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| 153 |
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S 35.0079 36.9398 37.9574
|
| 154 |
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S 35.0496 37.0293 37.9308
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| 155 |
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S 35.1174 37.0837 37.9647
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| 156 |
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S 35.0810 37.1144 37.9757
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| 157 |
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S 35.0542 37.0341 37.9874
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| 158 |
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S 34.9945 36.9770 37.9259
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| 159 |
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S 34.9384 36.8927 37.7733
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| 160 |
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S 34.8847 36.8673 37.6463
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| 161 |
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S 34.9578 36.8799 37.5870
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| 162 |
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S 35.1090 36.8542 37.5722
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| 163 |
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S 35.1596 36.8224 37.5794
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| 164 |
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S 35.3619 36.8214 37.6090
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| 165 |
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S 35.7288 36.8033 37.6395
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| 166 |
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S 36.0961 36.7839 37.6237
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| 167 |
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S 36.3962 36.7640 37.6891
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| 168 |
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S 36.6008 36.8786 37.8212
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| 169 |
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S 36.8503 37.0623 37.9364
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| 170 |
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S 36.9505 37.0912 37.8830
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| 171 |
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S 36.9162 37.0904 37.6641
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| 172 |
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S 37.0312 37.0498 37.6719
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| 173 |
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S 36.9912 36.9474 37.8506
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| 174 |
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S 36.8511 36.7480 37.9590
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| 175 |
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S 36.7154 36.5546 37.9249
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| 176 |
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S 36.6904 36.5631 37.8381
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| 177 |
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S 36.7321 36.6163 37.7474
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| 178 |
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| 179 |
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S 36.8364 36.6773 37.6369
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| 180 |
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| 181 |
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| 182 |
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S 36.9031 36.8659 37.4849
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| 183 |
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| 184 |
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| 185 |
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S 37.1883 36.5915 37.3724
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| 186 |
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| 187 |
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| 188 |
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S 37.6303 36.4005 37.3612
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| 189 |
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| 190 |
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| 192 |
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| 193 |
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| 194 |
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S 37.6650 36.5495 37.5145
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| 195 |
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S 37.7573 36.5651 37.5059
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| 196 |
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S 37.7782 36.6447 37.4846
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| 197 |
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S 37.7628 36.6298 37.4048
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| 198 |
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| 199 |
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| 200 |
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S 37.7034 36.5493 37.1880
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| 201 |
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S 37.7512 36.5387 37.3261
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| 202 |
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1zvq_ligand_native_201/MCpath21.xyz
ADDED
|
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| 1 |
+
440
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| 2 |
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440
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| 3 |
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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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1zvq_ligand_native_201/MCpath22.xyz
ADDED
|
@@ -0,0 +1,166 @@
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| 1 |
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164
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| 2 |
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164
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| 166 |
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1zvq_ligand_native_201/MCpath23.xyz
ADDED
|
@@ -0,0 +1,495 @@
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| 1 |
+
493
|
| 2 |
+
493
|
| 3 |
+
S 34.2876 36.5892 40.4015
|
| 4 |
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S 34.2258 36.6226 40.4834
|
| 5 |
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S 34.2251 36.6035 40.4462
|
| 6 |
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S 34.2006 36.5227 40.3667
|
| 7 |
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S 34.2143 36.5515 40.2994
|
| 8 |
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S 34.2306 36.5350 40.2722
|
| 9 |
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S 34.2351 36.5429 40.2470
|
| 10 |
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S 34.3011 36.5930 40.2208
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| 11 |
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S 34.4449 36.5948 40.2559
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| 12 |
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S 34.5161 36.6350 40.3103
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| 13 |
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S 34.6050 36.5957 40.3754
|
| 14 |
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S 34.6039 36.6821 40.3966
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| 15 |
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S 34.5996 36.7369 40.4842
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| 16 |
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S 34.6205 36.7461 40.4339
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| 17 |
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S 34.6200 36.8406 40.4770
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| 18 |
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S 34.6491 36.8281 40.5401
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| 19 |
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S 34.6710 36.8220 40.5403
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| 20 |
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S 34.6768 36.7219 40.5964
|
| 21 |
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S 34.7142 36.6542 40.4977
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| 22 |
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S 34.6622 36.5974 40.4626
|
| 23 |
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S 34.5894 36.5904 40.4825
|
| 24 |
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S 34.6161 36.5759 40.4242
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| 25 |
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S 34.5575 36.6420 40.3817
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| 26 |
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S 34.5151 36.7523 40.3974
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| 27 |
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S 34.4990 36.7645 40.4868
|
| 28 |
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S 34.4169 36.7341 40.4440
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| 29 |
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S 34.4260 36.7456 40.3952
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| 30 |
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S 34.3739 36.8021 40.3864
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| 31 |
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S 34.3041 36.7422 40.4431
|
| 32 |
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S 34.2796 36.5925 40.6308
|
| 33 |
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S 34.2572 36.4755 40.6483
|
| 34 |
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S 34.1770 36.3770 40.6004
|
| 35 |
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S 34.1746 36.2874 40.5275
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| 36 |
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S 34.2173 36.2802 40.4696
|
| 37 |
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S 34.2592 36.3465 40.3297
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| 38 |
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S 34.2797 36.4321 40.3277
|
| 39 |
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S 34.4261 36.4370 40.4552
|
| 40 |
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S 34.4841 36.3157 40.4860
|
| 41 |
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S 34.4712 36.1714 40.4342
|
| 42 |
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S 34.4215 36.2531 40.4542
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| 43 |
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S 34.4920 36.3195 40.4734
|
| 44 |
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S 34.5014 36.3401 40.4631
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| 45 |
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S 34.4792 36.4480 40.5743
|
| 46 |
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S 34.3929 36.5674 40.6443
|
| 47 |
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S 34.3530 36.5419 40.5887
|
| 48 |
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S 34.4195 36.4927 40.5311
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| 49 |
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S 34.4592 36.4495 40.4311
|
| 50 |
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S 34.4984 36.4196 40.4023
|
| 51 |
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S 34.4712 36.4554 40.4519
|
| 52 |
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S 34.4535 36.5176 40.5669
|
| 53 |
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S 34.4202 36.5464 40.6041
|
| 54 |
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S 34.4413 36.5750 40.5528
|
| 55 |
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S 34.5422 36.5888 40.5223
|
| 56 |
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S 34.5355 36.5891 40.5396
|
| 57 |
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S 34.5193 36.5176 40.4840
|
| 58 |
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S 34.5576 36.4829 40.3719
|
| 59 |
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S 34.5240 36.3889 40.4169
|
| 60 |
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S 34.3904 36.3487 40.4523
|
| 61 |
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S 34.4846 36.3282 40.4441
|
| 62 |
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S 34.5721 36.3872 40.5039
|
| 63 |
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S 34.6912 36.3876 40.4865
|
| 64 |
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S 34.6996 36.4186 40.4383
|
| 65 |
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S 34.7737 36.4733 40.3946
|
| 66 |
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S 34.6804 36.5101 40.4543
|
| 67 |
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S 34.5127 36.5366 40.5096
|
| 68 |
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S 34.3930 36.5615 40.4715
|
| 69 |
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S 34.3851 36.4475 40.4659
|
| 70 |
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S 34.3098 36.3915 40.4635
|
| 71 |
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S 34.2815 36.3657 40.5298
|
| 72 |
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S 34.3648 36.3507 40.5359
|
| 73 |
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S 34.3745 36.3544 40.4094
|
| 74 |
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S 34.4117 36.3633 40.4457
|
| 75 |
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S 34.4506 36.4021 40.4613
|
| 76 |
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S 34.4391 36.4005 40.5494
|
| 77 |
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S 34.4931 36.4240 40.5710
|
| 78 |
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S 34.5968 36.4764 40.6227
|
| 79 |
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S 34.6447 36.5252 40.5496
|
| 80 |
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S 34.6142 36.5809 40.4390
|
| 81 |
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S 34.5620 36.4555 40.3798
|
| 82 |
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S 34.4818 36.3740 40.3854
|
| 83 |
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S 34.4594 36.3376 40.5276
|
| 84 |
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S 34.3864 36.3837 40.5277
|
| 85 |
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S 34.3604 36.3877 40.5219
|
| 86 |
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S 34.3792 36.4413 40.6289
|
| 87 |
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S 34.3228 36.5450 40.6821
|
| 88 |
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S 34.2646 36.6161 40.7442
|
| 89 |
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S 34.3213 36.5591 40.7820
|
| 90 |
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S 34.4261 36.5116 40.7702
|
| 91 |
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S 34.4780 36.5458 40.7756
|
| 92 |
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S 34.4961 36.4905 40.7059
|
| 93 |
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S 34.4368 36.4728 40.6130
|
| 94 |
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S 34.4338 36.4852 40.6478
|
| 95 |
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S 34.5825 36.5159 40.6478
|
| 96 |
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S 34.7154 36.6082 40.6017
|
| 97 |
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S 34.6210 36.6520 40.6259
|
| 98 |
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S 34.5789 36.4930 40.6920
|
| 99 |
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S 34.5701 36.4442 40.6573
|
| 100 |
+
S 34.4836 36.4935 40.5996
|
| 101 |
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S 34.5855 36.4505 40.5175
|
| 102 |
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S 34.7794 36.4048 40.4575
|
| 103 |
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S 34.8456 36.4712 40.4266
|
| 104 |
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S 34.8448 36.5089 40.5568
|
| 105 |
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S 34.8203 36.5904 40.5124
|
| 106 |
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S 34.7720 36.6437 40.4874
|
| 107 |
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S 34.8123 36.7520 40.5824
|
| 108 |
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S 34.7291 36.7686 40.5197
|
| 109 |
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S 34.7079 36.7633 40.4198
|
| 110 |
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S 34.7371 36.7323 40.3272
|
| 111 |
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S 34.8063 36.7085 40.3359
|
| 112 |
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S 34.8584 36.7275 40.3874
|
| 113 |
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S 34.8393 36.8017 40.4101
|
| 114 |
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S 34.8013 36.8474 40.3790
|
| 115 |
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S 34.7191 36.7777 40.2417
|
| 116 |
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S 34.7135 36.6240 40.2021
|
| 117 |
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S 34.6797 36.4584 40.1773
|
| 118 |
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S 34.7587 36.3245 40.1485
|
| 119 |
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S 34.7182 36.2780 40.1449
|
| 120 |
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S 34.7113 36.1895 40.2191
|
| 121 |
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S 34.7407 36.1856 40.3552
|
| 122 |
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S 34.6001 36.2385 40.5890
|
| 123 |
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S 34.4961 36.3164 40.5879
|
| 124 |
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S 34.5288 36.3169 40.6991
|
| 125 |
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S 34.6041 36.4483 40.7605
|
| 126 |
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S 34.5668 36.4915 40.7617
|
| 127 |
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S 34.5356 36.5631 40.7702
|
| 128 |
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S 34.6276 36.5291 40.6962
|
| 129 |
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S 34.5634 36.4130 40.6210
|
| 130 |
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S 34.4304 36.4609 40.6280
|
| 131 |
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S 34.3859 36.5282 40.6281
|
| 132 |
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S 34.3606 36.5336 40.5787
|
| 133 |
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S 34.3419 36.6541 40.5199
|
| 134 |
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S 34.3569 36.7007 40.4593
|
| 135 |
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S 34.4319 36.6756 40.4145
|
| 136 |
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S 34.4572 36.6333 40.3292
|
| 137 |
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S 34.5114 36.6440 40.3578
|
| 138 |
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S 34.5253 36.6472 40.4311
|
| 139 |
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S 34.5264 36.6343 40.5145
|
| 140 |
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S 34.4729 36.6197 40.4783
|
| 141 |
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S 34.3878 36.6794 40.4288
|
| 142 |
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S 34.3102 36.7683 40.4915
|
| 143 |
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S 34.2567 36.7211 40.6025
|
| 144 |
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S 34.2572 36.6991 40.6603
|
| 145 |
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S 34.2493 36.7540 40.6361
|
| 146 |
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S 34.2904 36.6274 40.5451
|
| 147 |
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S 34.3062 36.5966 40.4774
|
| 148 |
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S 34.3462 36.5438 40.4339
|
| 149 |
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S 34.3611 36.6626 40.3207
|
| 150 |
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S 34.4305 36.7004 40.1580
|
| 151 |
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S 34.5676 36.5828 40.1241
|
| 152 |
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S 34.5595 36.5836 40.1683
|
| 153 |
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S 34.6106 36.5411 40.2373
|
| 154 |
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S 34.6628 36.5823 40.2598
|
| 155 |
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S 34.5767 36.6434 40.3166
|
| 156 |
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S 34.5843 36.6811 40.3137
|
| 157 |
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S 34.5879 36.6579 40.3342
|
| 158 |
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S 34.6381 36.5405 40.3952
|
| 159 |
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S 34.6559 36.4607 40.4794
|
| 160 |
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S 34.5974 36.4131 40.5108
|
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1zvq_ligand_native_201/MCpath24.xyz
ADDED
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1zvq_ligand_native_201/MCpath25.xyz
ADDED
|
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| 1 |
+
349
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| 2 |
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349
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| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 33 |
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|
1zvq_ligand_native_201/MCpath26.xyz
ADDED
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| 1 |
+
455
|
| 2 |
+
455
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| 3 |
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S 34.3063 36.5909 40.3472
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| 4 |
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S 34.3353 36.5564 40.3246
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| 5 |
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S 34.3930 36.6739 40.2886
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| 9 |
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S 34.4837 36.6965 40.3340
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| 10 |
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S 34.4755 36.6815 40.3115
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| 12 |
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S 34.4510 36.6981 40.3444
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| 13 |
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S 34.3817 36.6852 40.3462
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| 14 |
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S 34.3782 36.7110 40.3108
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| 17 |
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| 18 |
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| 19 |
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S 34.4852 36.4883 40.4799
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| 20 |
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S 34.5423 36.4740 40.5424
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| 21 |
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| 22 |
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| 23 |
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S 34.5719 36.5885 40.4172
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| 24 |
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S 34.5586 36.5765 40.4268
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| 25 |
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| 26 |
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S 34.4894 36.5141 40.3845
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| 27 |
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S 34.3652 36.5315 40.3340
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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 34.5133 36.7730 40.1966
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| 38 |
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S 34.5515 36.6782 40.1748
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| 39 |
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S 34.6602 36.5863 40.1869
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| 40 |
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S 34.7182 36.5711 40.2541
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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S 34.4195 36.3887 40.4219
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| 48 |
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S 34.5054 36.3772 40.3365
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| 49 |
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S 34.5495 36.3870 40.3117
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| 50 |
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S 34.5159 36.4553 40.4106
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| 51 |
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S 34.4867 36.4764 40.4434
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| 52 |
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S 34.4320 36.4867 40.5071
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| 53 |
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S 34.4400 36.5361 40.5582
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| 54 |
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S 34.4411 36.5622 40.5106
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| 55 |
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| 56 |
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| 57 |
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S 34.2149 36.6319 40.4458
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| 58 |
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| 59 |
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S 33.7713 36.5738 40.3931
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| 60 |
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S 33.4915 36.4969 40.4584
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| 61 |
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S 33.2355 36.3660 40.4023
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| 62 |
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S 32.9953 36.3260 40.4414
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| 63 |
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S 32.9011 36.2072 40.4435
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| 64 |
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S 32.7395 36.1166 40.4884
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| 65 |
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S 32.7296 36.0426 40.5636
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| 66 |
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S 32.6606 36.0093 40.6766
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| 67 |
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S 32.5516 35.8876 40.6885
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| 68 |
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S 32.5301 35.8824 40.8351
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| 69 |
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S 32.6104 35.8076 40.9252
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| 70 |
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S 32.5681 35.7654 40.9515
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| 71 |
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S 32.4757 35.6041 40.8975
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| 72 |
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S 32.4597 35.4509 40.8077
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| 73 |
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S 32.4239 35.4449 40.7368
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| 74 |
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S 32.4360 35.4475 40.7193
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| 75 |
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S 32.5875 35.4503 40.6986
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| 76 |
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S 32.6724 35.3497 40.6865
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| 77 |
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S 32.6267 35.2279 40.7188
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| 78 |
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S 32.5649 35.2101 40.7152
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| 79 |
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S 32.4991 35.0996 40.6952
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| 80 |
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S 32.6106 34.8740 40.8077
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| 81 |
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S 32.6928 34.7361 40.8799
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| 82 |
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S 32.8467 34.7572 40.9177
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| 83 |
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S 32.9662 34.8462 40.9582
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| 84 |
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S 33.1083 34.8376 40.9281
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| 85 |
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S 33.2843 34.8066 40.8887
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| 86 |
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S 33.3589 34.8038 40.8579
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| 87 |
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S 33.5150 34.8309 40.8263
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| 88 |
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S 33.5719 34.7508 40.7488
|
| 89 |
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S 33.6029 34.6695 40.7006
|
| 90 |
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S 33.5547 34.6041 40.6960
|
| 91 |
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S 33.5200 34.5081 40.6670
|
| 92 |
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S 33.4801 34.3700 40.7193
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| 93 |
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S 33.4613 34.3728 40.6633
|
| 94 |
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S 33.4156 34.5163 40.4705
|
| 95 |
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S 33.5313 34.5027 40.4273
|
| 96 |
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S 33.6337 34.5484 40.5159
|
| 97 |
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S 33.6524 34.6001 40.4851
|
| 98 |
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S 33.6386 34.6189 40.5206
|
| 99 |
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S 33.6378 34.6020 40.5124
|
| 100 |
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S 33.5616 34.5461 40.4914
|
| 101 |
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S 33.5241 34.4555 40.5982
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| 102 |
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S 33.5530 34.4094 40.6046
|
| 103 |
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S 33.6113 34.3569 40.5714
|
| 104 |
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S 33.5526 34.3090 40.5502
|
| 105 |
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S 33.4655 34.3337 40.4891
|
| 106 |
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S 33.4093 34.3247 40.5165
|
| 107 |
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S 33.4149 34.2931 40.6188
|
| 108 |
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S 33.4641 34.3030 40.6723
|
| 109 |
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S 33.4903 34.3916 40.6963
|
| 110 |
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S 33.4837 34.5141 40.6038
|
| 111 |
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S 33.5204 34.5905 40.5097
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| 112 |
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S 33.5589 34.6388 40.4864
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| 113 |
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S 33.6136 34.7178 40.4781
|
| 114 |
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S 33.6704 34.5982 40.4417
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| 115 |
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S 33.6761 34.4548 40.4616
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| 116 |
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S 33.6130 34.4293 40.4873
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| 117 |
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S 33.6440 34.3348 40.4191
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| 118 |
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S 33.6998 34.2215 40.4489
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| 119 |
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S 33.6639 34.2354 40.4305
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| 120 |
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S 33.6649 34.2508 40.3392
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| 121 |
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S 33.7008 34.3627 40.3107
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| 122 |
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S 33.7235 34.3962 40.3346
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| 123 |
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S 33.6165 34.3095 40.3050
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| 124 |
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S 33.5124 34.2244 40.2486
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| 125 |
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S 33.4977 34.1633 40.2535
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| 126 |
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S 33.5320 33.9817 40.3452
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| 127 |
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S 33.6411 33.7373 40.4460
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| 128 |
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S 33.5704 33.4945 40.5086
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| 129 |
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S 33.5235 33.2289 40.4839
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| 130 |
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S 33.4129 33.0341 40.4795
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| 131 |
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S 33.2796 32.9865 40.4836
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| 132 |
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S 33.3044 32.8092 40.4935
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| 133 |
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S 33.3932 32.5918 40.6060
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| 134 |
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S 33.3322 32.4981 40.6779
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| 135 |
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S 33.2664 32.4446 40.8219
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| 136 |
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S 33.3182 32.4749 40.9680
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| 137 |
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S 33.4242 32.4986 41.1005
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| 138 |
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S 33.4414 32.6016 41.2756
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| 139 |
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S 33.4073 32.6929 41.4147
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| 140 |
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S 33.2618 32.7275 41.5158
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| 141 |
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S 33.1152 32.7542 41.5633
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| 142 |
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S 33.0074 32.7577 41.5051
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| 143 |
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S 32.8636 32.7971 41.5123
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| 144 |
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S 32.7196 32.8600 41.5162
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| 145 |
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S 32.6373 32.9306 41.6305
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| 146 |
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S 32.6359 32.9262 41.8016
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| 147 |
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S 32.6159 32.9401 41.8993
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| 148 |
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S 32.4813 32.9270 41.8909
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| 149 |
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S 32.3351 32.9405 41.9535
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| 150 |
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S 32.2526 32.9197 42.0669
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| 151 |
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| 152 |
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| 153 |
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S 32.4615 32.9700 42.0606
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| 154 |
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| 155 |
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S 32.6094 33.1279 42.0411
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S 32.5837 33.5729 42.4362
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| 159 |
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S 32.5974 33.6643 42.5462
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|
1zvq_ligand_native_201/MCpath27.xyz
ADDED
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| 1 |
+
304
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| 2 |
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304
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| 3 |
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| 4 |
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1zvq_ligand_native_201/MCpath28.xyz
ADDED
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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| 207 |
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| 208 |
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| 209 |
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| 210 |
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| 211 |
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| 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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S 28.4988 31.5923 43.6535
|
| 222 |
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S 28.4558 31.4937 43.6629
|
| 223 |
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S 28.3462 31.5053 43.6050
|
| 224 |
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S 28.3835 31.5069 43.5627
|
| 225 |
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|
| 226 |
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|
| 227 |
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S 28.3753 31.0400 43.6772
|
| 228 |
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|
| 229 |
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|
| 230 |
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|
| 231 |
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|
| 232 |
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|
| 233 |
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|
| 234 |
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|
| 235 |
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| 236 |
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| 237 |
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| 238 |
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| 239 |
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| 240 |
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1zvq_ligand_native_201/MCpath29.xyz
ADDED
|
@@ -0,0 +1,630 @@
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| 1 |
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628
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| 2 |
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628
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| 3 |
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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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S 33.5077 36.3275 40.5024
|
| 26 |
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S 33.4541 36.3475 40.6115
|
| 27 |
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S 33.4147 36.3812 40.5679
|
| 28 |
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S 33.4401 36.4175 40.5189
|
| 29 |
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S 33.5393 36.4323 40.6114
|
| 30 |
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S 33.3961 36.5188 40.6006
|
| 31 |
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S 33.3911 36.5160 40.5792
|
| 32 |
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S 33.3569 36.5386 40.5752
|
| 33 |
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S 33.3838 36.5035 40.5779
|
| 34 |
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S 33.4386 36.5330 40.7356
|
| 35 |
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S 33.5331 36.5787 40.7809
|
| 36 |
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S 33.4107 36.5550 40.7027
|
| 37 |
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S 33.4540 36.4338 40.7647
|
| 38 |
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S 33.4358 36.4352 40.7290
|
| 39 |
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S 33.4492 36.3382 40.6789
|
| 40 |
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S 33.2942 36.2528 40.6171
|
| 41 |
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S 33.3228 36.1948 40.5825
|
| 42 |
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S 33.3096 36.2114 40.5883
|
| 43 |
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S 33.3588 36.2476 40.6314
|
| 44 |
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S 33.3979 36.2947 40.6315
|
| 45 |
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|
1zvq_ligand_native_201/MCpath3.xyz
ADDED
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| 1 |
+
391
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| 2 |
+
391
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| 3 |
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| 4 |
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| 28 |
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| 32 |
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| 33 |
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| 67 |
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S 34.6279 36.3040 40.6314
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| 76 |
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S 34.7971 36.4200 40.6452
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| 77 |
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S 34.7853 36.4495 40.6633
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S 34.3801 36.4351 40.7392
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S 34.2715 36.4096 40.6561
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S 34.2481 36.3980 40.5811
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| 83 |
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S 34.2685 36.2832 40.5302
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| 87 |
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S 34.6031 36.3700 40.4641
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| 88 |
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S 34.6809 36.3901 40.4711
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| 89 |
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S 34.6269 36.4098 40.5036
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| 90 |
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S 34.5124 36.4882 40.4535
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| 91 |
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S 34.5360 36.5576 40.5779
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| 92 |
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S 34.5369 36.5496 40.6032
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| 93 |
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S 34.4920 36.5397 40.5343
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| 94 |
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S 34.5431 36.4432 40.5732
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| 95 |
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S 34.4909 36.4418 40.5903
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| 96 |
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S 34.4563 36.4938 40.4529
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| 97 |
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S 34.4255 36.5550 40.3149
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| 98 |
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S 34.4979 36.5952 40.2809
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| 99 |
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S 34.5324 36.6516 40.2951
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| 100 |
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S 34.5066 36.6755 40.3714
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| 101 |
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S 34.5289 36.6376 40.4436
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| 102 |
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S 34.5524 36.6436 40.4597
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| 103 |
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S 34.5728 36.6364 40.4448
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| 104 |
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S 34.4415 36.6173 40.4406
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| 105 |
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S 34.3503 36.4950 40.5039
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| 106 |
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S 34.3542 36.4770 40.6420
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| 107 |
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S 34.3081 36.5232 40.7871
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| 108 |
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S 34.3774 36.5899 40.9425
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| 109 |
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S 34.4558 36.6017 40.9445
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| 110 |
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S 34.4981 36.6395 40.8808
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| 111 |
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S 34.4113 36.6149 40.7021
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| 112 |
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S 34.2779 36.6071 40.5679
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| 113 |
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S 34.2132 36.5494 40.4902
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| 114 |
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S 34.2228 36.4064 40.4485
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| 115 |
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S 34.3990 36.4102 40.5569
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| 116 |
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S 34.4314 36.4840 40.5749
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| 117 |
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S 34.4535 36.4929 40.4870
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| 118 |
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S 34.4526 36.5251 40.5366
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| 119 |
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S 34.4801 36.5000 40.5212
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S 34.6042 36.6407 40.5378
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S 34.5950 36.6641 40.5094
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S 34.6111 36.6371 40.3896
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S 34.5990 36.6099 40.3835
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| 124 |
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S 34.4416 36.6104 40.3572
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| 126 |
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S 34.3214 36.4349 40.3428
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| 127 |
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S 34.3352 36.3672 40.3947
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| 128 |
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S 34.4194 36.3414 40.4758
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S 34.5801 36.4278 40.4118
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S 34.5006 36.4764 40.5083
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S 34.6570 36.4414 40.5596
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S 34.6955 36.3175 40.5540
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S 34.6089 36.1819 40.5887
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| 211 |
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S 34.3879 34.5902 40.7442
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| 213 |
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S 34.2773 33.7490 40.7747
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| 214 |
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S 34.0356 33.4085 40.8633
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| 215 |
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S 33.8448 33.2902 40.9426
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| 216 |
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S 33.6281 33.2577 41.1109
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| 217 |
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S 33.4137 33.2756 41.1656
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| 218 |
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| 219 |
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| 220 |
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S 33.0272 33.5455 41.1114
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| 221 |
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S 32.9563 33.7796 41.0077
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| 222 |
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| 223 |
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| 224 |
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| 225 |
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|
1zvq_ligand_native_201/MCpath30.xyz
ADDED
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| 1 |
+
476
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| 2 |
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476
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| 3 |
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| 4 |
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1zvq_ligand_native_201/MCpath31.xyz
ADDED
|
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|
| 1 |
+
219
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| 2 |
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219
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| 3 |
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| 19 |
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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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| 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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| 221 |
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|
1zvq_ligand_native_201/MCpath32.xyz
ADDED
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| 1 |
+
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| 2 |
+
409
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1zvq_ligand_native_201/MCpath33.xyz
ADDED
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| 1 |
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225
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1zvq_ligand_native_201/MCpath34.xyz
ADDED
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| 1 |
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364
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| 2 |
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364
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|
1zvq_ligand_native_201/MCpath35.xyz
ADDED
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| 1 |
+
405
|
| 2 |
+
405
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| 3 |
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S 34.1616 36.4581 40.3752
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| 4 |
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| 23 |
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| 24 |
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| 27 |
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S 33.5861 36.3459 40.5391
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| 28 |
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S 33.5847 36.4482 40.5043
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 37 |
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S 33.4299 36.6105 40.5935
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| 38 |
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S 33.5200 36.5878 40.6419
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| 39 |
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S 33.4601 36.5822 40.7184
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| 40 |
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S 33.4462 36.3034 40.6518
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| 47 |
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| 48 |
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S 33.3143 36.3384 40.8177
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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S 32.5629 36.2374 40.8391
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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 31.9326 35.9349 40.7409
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| 67 |
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S 32.0546 35.8184 40.7189
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| 68 |
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| 69 |
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S 32.1184 35.5601 40.5719
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S 32.0888 35.4756 40.7108
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| 71 |
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| 72 |
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| 73 |
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S 32.0760 34.9789 40.7038
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| 74 |
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| 75 |
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| 76 |
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S 32.4603 34.7769 40.8624
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| 77 |
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S 32.6234 34.8454 40.8580
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S 32.7849 34.8124 40.8081
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S 32.8589 34.7468 40.7582
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| 80 |
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S 33.0239 34.5373 40.7527
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| 81 |
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S 33.2298 34.4433 40.6479
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| 82 |
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S 33.4111 34.2834 40.5272
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| 83 |
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S 33.4838 34.2351 40.4909
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| 84 |
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S 33.5206 34.1618 40.4206
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S 33.4721 34.2202 40.4706
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| 86 |
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S 33.5696 34.1774 40.5370
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| 87 |
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S 33.7112 34.2625 40.5383
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| 88 |
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S 33.8429 34.3621 40.4776
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| 89 |
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S 33.8953 34.4420 40.5108
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| 90 |
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S 33.7637 34.3977 40.6231
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| 91 |
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S 33.7015 34.3633 40.6641
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| 92 |
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S 33.6572 34.3468 40.5497
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| 93 |
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S 33.6393 34.3057 40.5796
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| 94 |
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S 33.5957 34.2348 40.6693
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| 95 |
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S 33.4664 34.0759 40.6986
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| 96 |
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S 33.3696 34.0015 40.6459
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| 97 |
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S 33.3897 34.0749 40.5593
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| 98 |
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S 33.4270 34.0720 40.4759
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| 99 |
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S 33.4898 34.0535 40.4572
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| 100 |
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S 33.4720 34.0115 40.4388
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| 101 |
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S 33.4409 33.9592 40.4671
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| 102 |
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S 33.4640 33.9384 40.5997
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| 103 |
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S 33.5509 33.9462 40.6476
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| 104 |
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S 33.5367 33.9192 40.6177
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| 105 |
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S 33.4958 33.8498 40.5867
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| 106 |
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S 33.3256 33.8216 40.5713
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| 107 |
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S 33.1369 33.6951 40.4579
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| 108 |
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S 32.7985 33.6242 40.3658
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| 109 |
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S 32.5574 33.5942 40.4263
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| 110 |
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S 32.3312 33.5139 40.5376
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| 111 |
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S 32.1707 33.5035 40.5801
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| 112 |
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S 32.1066 33.5484 40.7024
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| 113 |
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S 31.9665 33.6018 40.6266
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| 114 |
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S 32.0123 33.7027 40.4723
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| 115 |
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S 32.0032 33.8462 40.4187
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| 116 |
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S 31.9765 33.9852 40.4223
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| 117 |
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S 31.9928 34.0104 40.4582
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| 118 |
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S 32.0835 34.0822 40.5840
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| 119 |
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S 32.1140 34.1958 40.7391
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| 120 |
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S 32.0717 34.3399 40.7424
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S 31.9718 34.4834 40.7312
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S 31.8072 34.4936 40.7984
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| 123 |
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| 124 |
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| 126 |
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S 31.3082 34.8136 40.8294
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| 127 |
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| 128 |
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| 129 |
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S 31.4709 35.7009 42.8347
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S 31.5323 35.7238 42.6473
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| 211 |
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| 212 |
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S 31.8083 35.6947 42.5765
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| 213 |
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S 31.7864 35.6697 42.5462
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| 214 |
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S 31.5951 35.6489 42.4634
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| 215 |
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S 31.4618 35.5217 42.4582
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| 216 |
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S 31.4426 35.4319 42.4657
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| 217 |
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S 31.4045 35.3508 42.4315
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| 218 |
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S 31.4196 35.3834 42.3113
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| 219 |
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S 31.3339 35.4409 42.2092
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| 220 |
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| 221 |
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S 31.1719 35.3872 42.0259
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| 222 |
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S 30.9362 35.4165 41.9824
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| 223 |
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S 30.6458 35.5548 41.9169
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| 224 |
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| 225 |
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|
1zvq_ligand_native_201/MCpath36.xyz
ADDED
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| 1 |
+
352
|
| 2 |
+
352
|
| 3 |
+
S 34.3200 36.6113 40.4710
|
| 4 |
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S 34.2991 36.5303 40.4629
|
| 5 |
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S 34.2737 36.4993 40.5232
|
| 6 |
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S 34.2381 36.5072 40.5248
|
| 7 |
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S 34.2215 36.5666 40.5030
|
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S 24.1370 32.2955 45.7887
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| 324 |
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S 24.0647 32.2538 45.9427
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| 325 |
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S 24.0361 32.2160 46.0560
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| 326 |
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| 327 |
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S 24.0836 32.3457 46.1685
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| 329 |
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S 24.0350 32.4521 46.2210
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| 330 |
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S 23.9349 32.5000 46.3916
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| 331 |
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S 23.9306 32.6143 46.4694
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| 332 |
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| 333 |
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| 334 |
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| 335 |
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| 336 |
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| 339 |
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| 340 |
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| 341 |
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| 342 |
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| 343 |
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| 344 |
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| 353 |
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| 354 |
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|
1zvq_ligand_native_201/MCpath37.xyz
ADDED
|
@@ -0,0 +1,165 @@
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| 1 |
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163
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| 2 |
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163
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| 63 |
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| 76 |
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| 165 |
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1zvq_ligand_native_201/MCpath38.xyz
ADDED
|
@@ -0,0 +1,188 @@
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|
| 1 |
+
186
|
| 2 |
+
186
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 13 |
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| 15 |
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| 16 |
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|
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 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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| 60 |
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| 62 |
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| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 69 |
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| 70 |
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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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| 78 |
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| 79 |
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| 80 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 88 |
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| 90 |
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| 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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| 102 |
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| 103 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 123 |
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| 127 |
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| 128 |
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| 129 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 160 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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|
| 170 |
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|
| 171 |
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| 172 |
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| 179 |
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| 180 |
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| 188 |
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|
1zvq_ligand_native_201/MCpath39.xyz
ADDED
|
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| 1 |
+
485
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| 2 |
+
485
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| 3 |
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| 4 |
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| 33 |
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|
1zvq_ligand_native_201/MCpath4.xyz
ADDED
|
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| 1 |
+
220
|
| 2 |
+
220
|
| 3 |
+
S 34.2623 36.6853 40.2921
|
| 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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| 222 |
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|
1zvq_ligand_native_201/MCpath40.xyz
ADDED
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| 1 |
+
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|
| 2 |
+
305
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| 307 |
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|
1zvq_ligand_native_201/MCpath41.xyz
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| 1 |
+
372
|
| 2 |
+
372
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| 3 |
+
S 34.3961 36.6559 40.4463
|
| 4 |
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S 34.4001 36.7582 40.3940
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| 5 |
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S 34.4416 36.7511 40.3283
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| 6 |
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S 34.4002 36.6868 40.3141
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| 7 |
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S 34.3428 36.6390 40.3005
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| 8 |
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| 9 |
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S 34.4209 36.7035 40.3116
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| 10 |
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S 34.4628 36.7927 40.3911
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| 11 |
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S 34.4960 36.8089 40.4596
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| 12 |
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S 34.5937 36.7714 40.5183
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| 13 |
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S 34.5951 36.8055 40.4612
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| 14 |
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S 34.6416 36.8235 40.3352
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| 15 |
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| 17 |
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| 18 |
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S 34.7131 36.6184 40.1055
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| 19 |
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| 20 |
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S 34.6601 36.6307 40.1266
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| 21 |
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| 22 |
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| 23 |
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S 34.5150 36.5230 40.3040
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| 24 |
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S 34.5181 36.5020 40.4151
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| 25 |
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| 26 |
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S 34.5890 36.4371 40.4274
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| 27 |
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S 34.5647 36.4718 40.4997
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| 28 |
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S 34.4843 36.5558 40.5620
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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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S 34.6406 36.5951 40.4769
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| 35 |
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| 36 |
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| 37 |
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S 34.5845 36.5645 40.4376
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| 38 |
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| 39 |
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S 34.4977 36.5254 40.3815
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| 40 |
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S 34.4189 36.5040 40.4101
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| 41 |
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| 42 |
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| 43 |
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S 34.2513 36.4545 40.5024
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| 44 |
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| 45 |
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| 46 |
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S 34.4185 36.3208 40.6164
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| 47 |
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S 34.4779 36.2016 40.6002
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| 48 |
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S 34.4296 36.2055 40.6040
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| 49 |
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S 34.3022 36.2837 40.5796
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| 50 |
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S 34.2341 36.2558 40.6361
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| 51 |
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S 34.2066 36.2437 40.5733
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| 52 |
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S 34.2789 36.2849 40.4975
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| 53 |
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S 34.3753 36.2940 40.4319
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| 54 |
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S 34.4529 36.2872 40.4226
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| 55 |
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S 34.5479 36.3214 40.3555
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| 56 |
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S 34.5715 36.4926 40.3171
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| 57 |
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S 34.5345 36.6455 40.2510
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| 58 |
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S 34.4335 36.6552 40.3110
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| 59 |
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S 34.3225 36.7050 40.4877
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| 60 |
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S 34.2691 36.6641 40.6270
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| 61 |
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S 34.2346 36.6011 40.7026
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| 62 |
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S 34.1889 36.5827 40.7823
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| 63 |
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S 34.2044 36.5836 40.8553
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| 64 |
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S 34.2457 36.7014 40.8218
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| 65 |
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S 34.2897 36.7285 40.7040
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| 66 |
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S 34.3239 36.7243 40.6440
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| 67 |
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S 34.4092 36.6780 40.6720
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| 68 |
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S 34.4623 36.6609 40.7417
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| 69 |
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S 34.5039 36.6125 40.6365
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| 70 |
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S 34.5637 36.5114 40.5438
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| 71 |
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S 34.7133 36.3436 40.5831
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| 72 |
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S 34.6616 36.2685 40.5786
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| 73 |
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S 34.4871 36.2159 40.6241
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| 74 |
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S 34.3360 36.1952 40.6378
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| 75 |
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S 34.3746 36.0819 40.6492
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| 76 |
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S 34.3664 35.8211 40.6005
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| 77 |
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S 34.3206 35.3527 40.5564
|
| 78 |
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S 34.1996 34.9369 40.5436
|
| 79 |
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S 34.0786 34.6617 40.5951
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| 80 |
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S 33.8373 34.4960 40.6206
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| 81 |
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S 33.6267 34.4405 40.7354
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| 82 |
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S 33.3633 34.4611 40.8250
|
| 83 |
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S 33.1998 34.3403 40.8276
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| 84 |
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S 33.1104 34.2343 40.8956
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| 85 |
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S 32.9986 34.2750 40.9897
|
| 86 |
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S 32.9134 34.4192 41.1081
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| 87 |
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S 32.8195 34.6566 41.2338
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| 88 |
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S 32.7252 34.8815 41.3877
|
| 89 |
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S 32.7292 35.0438 41.4698
|
| 90 |
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S 32.6757 35.1156 41.4242
|
| 91 |
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S 32.6105 35.1609 41.3914
|
| 92 |
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S 32.6379 35.2611 41.3719
|
| 93 |
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S 32.5183 35.3995 41.4556
|
| 94 |
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S 32.4477 35.4355 41.6380
|
| 95 |
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S 32.3480 35.4302 41.7274
|
| 96 |
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S 32.3250 35.4697 41.8108
|
| 97 |
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S 32.1798 35.5466 41.8547
|
| 98 |
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S 32.1169 35.5039 41.8147
|
| 99 |
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S 32.1416 35.3723 41.7071
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| 100 |
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S 32.2031 35.3095 41.6669
|
| 101 |
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S 32.3096 35.4042 41.6745
|
| 102 |
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S 32.3839 35.4731 41.6806
|
| 103 |
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S 32.3371 35.4768 41.6254
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| 104 |
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S 32.2708 35.4793 41.6122
|
| 105 |
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S 32.2556 35.5016 41.6972
|
| 106 |
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S 32.2681 35.5257 41.7333
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| 107 |
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S 32.2917 35.4509 41.7357
|
| 108 |
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S 32.2692 35.4433 41.7920
|
| 109 |
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S 32.1631 35.4952 41.7135
|
| 110 |
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S 32.0370 35.5544 41.6336
|
| 111 |
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S 32.0053 35.6432 41.5743
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| 112 |
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S 31.8548 35.7484 41.5061
|
| 113 |
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S 31.8142 35.7630 41.4315
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| 114 |
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S 31.7253 35.8378 41.3482
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| 115 |
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S 31.7401 35.8588 41.3705
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| 116 |
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S 31.6927 35.8811 41.3929
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| 117 |
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S 31.7224 35.9379 41.4228
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| 118 |
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S 31.5953 35.9597 41.4047
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| 119 |
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S 31.5367 35.9757 41.3947
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| 120 |
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S 31.5058 35.9138 41.4738
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| 121 |
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S 31.5035 35.8521 41.4809
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| 122 |
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S 31.5527 35.7726 41.4556
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| 123 |
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S 31.5549 35.7304 41.4997
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| 124 |
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S 31.5915 35.6940 41.5938
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| 125 |
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S 31.4635 35.6730 41.7039
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| 126 |
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S 31.3343 35.6481 41.7862
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| 127 |
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S 31.3422 35.7292 41.6824
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| 128 |
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S 31.3139 35.8506 41.6700
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| 129 |
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| 130 |
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S 31.1375 35.7884 41.7535
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| 131 |
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S 31.1092 35.6158 41.8140
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| 132 |
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S 31.0681 35.4618 41.8227
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| 133 |
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S 31.1343 35.4549 41.7964
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| 134 |
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S 31.1247 35.5958 41.7862
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| 135 |
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S 31.1815 35.6610 41.7572
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| 136 |
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| 137 |
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S 31.1743 35.5591 41.6234
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| 138 |
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S 31.1186 35.4563 41.5309
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| 139 |
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| 140 |
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S 30.8511 35.5741 41.3749
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| 141 |
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S 30.6457 35.6492 41.4158
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| 142 |
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S 30.5085 35.6878 41.5109
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| 143 |
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S 30.3999 35.6518 41.5325
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| 144 |
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S 30.3087 35.6453 41.5376
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| 145 |
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| 146 |
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S 30.2647 35.7567 41.7804
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| 147 |
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| 148 |
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| 149 |
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S 30.3432 35.6047 41.8507
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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S 30.3013 35.5142 42.4829
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 163 |
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| 194 |
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|
1zvq_ligand_native_201/MCpath42.xyz
ADDED
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| 1 |
+
411
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| 2 |
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411
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| 3 |
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1zvq_ligand_native_201/MCpath43.xyz
ADDED
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| 1 |
+
450
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| 2 |
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450
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| 3 |
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| 13 |
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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S 34.5455 36.6146 40.5646
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| 26 |
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S 34.5997 36.6238 40.5445
|
| 27 |
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S 34.5927 36.6323 40.3749
|
| 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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S 34.4970 36.5680 40.4948
|
| 40 |
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| 41 |
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| 48 |
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| 49 |
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| 50 |
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|
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1zvq_ligand_native_201/MCpath44.xyz
ADDED
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| 171 |
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| 173 |
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| 174 |
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| 185 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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| 207 |
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| 208 |
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| 209 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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1zvq_ligand_native_201/MCpath45.xyz
ADDED
|
@@ -0,0 +1,570 @@
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| 1 |
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568
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| 2 |
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568
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| 3 |
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| 17 |
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| 18 |
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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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| 32 |
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| 33 |
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| 34 |
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| 35 |
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S 34.5002 36.6118 40.3032
|
| 36 |
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| 37 |
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| 38 |
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S 34.6819 36.6018 40.4176
|
| 39 |
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S 34.6269 36.6128 40.5240
|
| 40 |
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S 34.5313 36.6163 40.6062
|
| 41 |
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S 34.4329 36.6073 40.6571
|
| 42 |
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S 34.3289 36.5471 40.6859
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| 43 |
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S 34.2495 36.6166 40.6025
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| 44 |
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S 34.1928 36.6432 40.5666
|
| 45 |
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|
| 46 |
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S 34.3225 36.7774 40.4999
|
| 47 |
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S 34.4594 36.8502 40.4449
|
| 48 |
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S 34.6369 36.8555 40.4423
|
| 49 |
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S 34.6295 36.8271 40.5511
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| 50 |
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S 34.7020 36.6650 40.5410
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| 51 |
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S 34.6928 36.4679 40.4811
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| 52 |
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S 34.6381 36.3959 40.4066
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| 53 |
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S 34.7245 36.4079 40.3875
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| 54 |
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S 34.7975 36.4294 40.3958
|
| 55 |
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S 34.8286 36.4275 40.3927
|
| 56 |
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S 34.8478 36.4151 40.3997
|
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1zvq_ligand_native_201/MCpath46.xyz
ADDED
|
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| 1 |
+
244
|
| 2 |
+
244
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| 3 |
+
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|
| 4 |
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|
| 5 |
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|
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|
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 34.4429 36.4646 40.1561
|
| 24 |
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S 34.4683 36.3737 40.1261
|
| 25 |
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S 34.4890 36.2675 40.2042
|
| 26 |
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S 34.5117 36.2593 40.2410
|
| 27 |
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S 34.6315 36.2066 40.2500
|
| 28 |
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S 34.5776 36.1519 40.2333
|
| 29 |
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S 34.5546 36.2380 40.2740
|
| 30 |
+
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| 246 |
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|
1zvq_ligand_native_201/MCpath47.xyz
ADDED
|
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| 1 |
+
182
|
| 2 |
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182
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| 3 |
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| 4 |
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| 14 |
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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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| 39 |
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1zvq_ligand_native_201/MCpath48.xyz
ADDED
|
@@ -0,0 +1,241 @@
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| 1 |
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239
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| 2 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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1zvq_ligand_native_201/MCpath49.xyz
ADDED
|
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| 1 |
+
300
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| 2 |
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300
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| 3 |
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| 4 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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S 34.6014 36.1428 40.3986
|
| 27 |
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S 34.5375 36.1234 40.4584
|
| 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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S 34.4616 36.6580 40.5536
|
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|
1zvq_ligand_native_201/MCpath5.xyz
ADDED
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| 1 |
+
300
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| 2 |
+
300
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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1zvq_ligand_native_201/MCpath50.xyz
ADDED
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@@ -0,0 +1,324 @@
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1zvq_ligand_native_201/MCpath6.xyz
ADDED
|
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| 1 |
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255
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| 2 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 257 |
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|
1zvq_ligand_native_201/MCpath7.xyz
ADDED
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| 1 |
+
476
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| 2 |
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476
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| 3 |
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|
1zvq_ligand_native_201/MCpath8.xyz
ADDED
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| 1 |
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402
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| 2 |
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| 288 |
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S 29.6222 33.4947 42.4451
|
| 289 |
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S 29.5967 33.5655 42.3770
|
| 290 |
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S 29.5678 33.5196 42.3252
|
| 291 |
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S 29.5445 33.4123 42.2845
|
| 292 |
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S 29.5096 33.3797 42.1874
|
| 293 |
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S 29.4735 33.4126 42.1439
|
| 294 |
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S 29.4720 33.5899 42.1504
|
| 295 |
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S 29.4032 33.7138 42.1052
|
| 296 |
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S 29.3250 33.7518 42.1419
|
| 297 |
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S 29.2638 33.7925 42.2443
|
| 298 |
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S 29.2171 33.8267 42.1945
|
| 299 |
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S 29.0927 33.8093 42.2096
|
| 300 |
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S 28.9782 33.7490 42.2726
|
| 301 |
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S 28.8741 33.7227 42.2807
|
| 302 |
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S 28.7650 33.6795 42.3869
|
| 303 |
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S 28.6794 33.6129 42.4859
|
| 304 |
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S 28.6272 33.5651 42.5559
|
| 305 |
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S 28.6992 33.3804 42.6566
|
| 306 |
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S 28.7414 33.2741 42.7918
|
| 307 |
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S 28.7121 33.3057 42.8406
|
| 308 |
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S 28.6045 33.4154 42.8607
|
| 309 |
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S 28.5237 33.5428 42.8901
|
| 310 |
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S 28.4775 33.6237 42.8893
|
| 311 |
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S 28.4754 33.6723 42.8451
|
| 312 |
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S 28.5179 33.7472 42.8783
|
| 313 |
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S 28.4085 33.8014 42.8703
|
| 314 |
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S 28.2904 33.8366 42.8425
|
| 315 |
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S 28.2556 33.7819 42.8162
|
| 316 |
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S 28.2149 33.7556 42.8464
|
| 317 |
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S 28.1459 33.6731 42.8218
|
| 318 |
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S 28.0113 33.6372 42.7726
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| 319 |
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S 27.9435 33.6401 42.7616
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| 320 |
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S 27.8352 33.6638 42.8420
|
| 321 |
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S 27.6888 33.6332 42.9719
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| 322 |
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S 27.5530 33.5461 43.1042
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| 323 |
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S 27.4046 33.4719 43.2908
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| 324 |
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S 27.2986 33.4665 43.5400
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| 325 |
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S 27.2136 33.4424 43.6437
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| 326 |
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S 27.1100 33.3181 43.6610
|
| 327 |
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S 27.0718 33.1333 43.6785
|
| 328 |
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S 27.1526 32.9887 43.6396
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| 329 |
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S 27.2123 32.9626 43.6414
|
| 330 |
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S 27.2182 32.9989 43.6821
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| 331 |
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S 27.1594 32.9058 43.6666
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| 332 |
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S 27.1209 32.8367 43.6718
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| 333 |
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S 27.1014 32.7448 43.7010
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| 334 |
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S 27.0692 32.6747 43.6919
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| 335 |
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S 26.9572 32.5632 43.7517
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| 336 |
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S 26.8896 32.3738 43.7405
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| 337 |
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S 26.8056 32.2488 43.7804
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| 338 |
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S 26.8223 32.0901 43.8500
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| 339 |
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S 26.7915 32.0052 43.8847
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| 340 |
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S 26.8147 31.8649 43.9648
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| 341 |
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S 26.8793 31.8414 44.1295
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| 342 |
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S 26.9761 31.8101 44.2231
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| 343 |
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S 26.9651 31.7814 44.2770
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| 344 |
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S 26.8177 31.7659 44.3275
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| 345 |
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| 346 |
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S 26.6120 31.6646 44.4939
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| 347 |
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S 26.5405 31.5839 44.6062
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| 348 |
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S 26.5488 31.5200 44.6885
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| 349 |
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S 26.4999 31.5121 44.7348
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| 350 |
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S 26.3758 31.5656 44.7966
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| 351 |
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S 26.2728 31.6520 44.8559
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| 352 |
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S 26.1785 31.7748 44.8995
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| 353 |
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S 26.1402 31.9228 44.9678
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| 354 |
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S 26.0772 31.9612 45.0940
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| 355 |
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S 26.0521 31.8189 45.2061
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| 356 |
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S 26.0420 31.6154 45.3037
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| 357 |
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S 26.1381 31.5704 45.2822
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| 358 |
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S 26.2119 31.6125 45.3276
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| 359 |
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S 26.2327 31.5749 45.3895
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| 360 |
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S 26.3580 31.5001 45.4819
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| 361 |
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S 26.4446 31.3940 45.5918
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| 362 |
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S 26.5590 31.3403 45.7479
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| 363 |
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S 26.6519 31.3409 45.9969
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| 364 |
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| 365 |
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| 366 |
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| 367 |
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| 368 |
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S 26.9014 30.9412 46.4885
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| 369 |
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S 26.9048 30.8328 46.5210
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| 370 |
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S 26.9462 30.6699 46.5713
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| 371 |
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| 372 |
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S 26.9113 30.2850 46.6473
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| 373 |
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S 26.8801 30.1408 46.5451
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| 374 |
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| 375 |
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S 26.9043 29.9159 46.4271
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| 376 |
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S 26.9093 29.8443 46.3254
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| 377 |
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S 26.8536 29.8065 46.2187
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| 378 |
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S 26.8496 29.7919 46.1546
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| 379 |
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S 26.7635 29.7895 46.1161
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| 380 |
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S 26.6528 29.7651 46.0880
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| 381 |
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S 26.6654 29.7035 46.0512
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| 382 |
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S 26.7843 29.6367 46.0763
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| 383 |
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S 26.9089 29.6318 46.1490
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| 384 |
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S 27.0137 29.6054 46.2751
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| 385 |
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S 27.1004 29.5644 46.4074
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| 386 |
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S 27.0074 29.5444 46.4525
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| 387 |
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S 26.9872 29.5242 46.4665
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| 388 |
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S 26.9512 29.4275 46.4229
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| 389 |
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S 26.8240 29.3814 46.4583
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| 390 |
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S 26.8229 29.3044 46.5164
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| 391 |
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S 26.8217 29.3131 46.5254
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| 392 |
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S 26.7727 29.2622 46.5083
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| 393 |
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S 26.7761 29.1196 46.5052
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| 394 |
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S 26.8382 28.9645 46.4903
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| 395 |
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S 26.7438 28.9555 46.4693
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| 396 |
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S 26.7458 28.9746 46.5615
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| 397 |
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S 26.7524 28.9099 46.6015
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| 398 |
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S 26.7522 28.8956 46.6382
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| 399 |
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S 26.7570 28.8422 46.6554
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| 400 |
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S 26.7760 28.7498 46.5550
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| 401 |
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S 26.8177 28.6091 46.5139
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| 402 |
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S 26.8383 28.5195 46.4487
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| 403 |
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S 26.7976 28.3964 46.3121
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| 404 |
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S 26.7797 28.1988 46.2218
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